The efficiency of cellular energy transduction and its implications for obesity.

PubMed

Harper, Mary-Ellen; Green, Katherine; Brand, Martin D

2008-01-01

We assess the existence, mechanism, and functions of less-than-maximal coupling efficiency of mitochondrial oxidative phosphorylation and its potential as a target for future antiobesity interventions. Coupling efficiency is the proportion of oxygen consumption used to make adenosine triphosphate (ATP) and do useful work. High coupling efficiency may lead to fat deposition; low coupling efficiency to a decrease in fat stores. We review obligatory and facultative energy expenditure and the role of a futile cycle of proton pumping and proton leak across the mitochondrial inner membrane in dissipating energy. Basal proton conductance is catalyzed primarily by the adenine nucleotide translocase but can be mimicked by chemical uncouplers. Inducible proton conductance is catalyzed by specific uncoupling proteins. We discuss the opportunities and pitfalls of targeting these processes as a treatment for obesity by decreasing coupling efficiency and increasing energy expenditure, either directly or through central mechanisms of energy homeostasis.

Towards the blackbox computation of magnetic exchange coupling parameters in polynuclear transition-metal complexes: theory, implementation, and application.

PubMed

Phillips, Jordan J; Peralta, Juan E

2013-05-07

We present a method for calculating magnetic coupling parameters from a single spin-configuration via analytic derivatives of the electronic energy with respect to the local spin direction. This method does not introduce new approximations beyond those found in the Heisenberg-Dirac Hamiltonian and a standard Kohn-Sham Density Functional Theory calculation, and in the limit of an ideal Heisenberg system it reproduces the coupling as determined from spin-projected energy-differences. Our method employs a generalized perturbative approach to constrained density functional theory, where exact expressions for the energy to second order in the constraints are obtained by analytic derivatives from coupled-perturbed theory. When the relative angle between magnetization vectors of metal atoms enters as a constraint, this allows us to calculate all the magnetic exchange couplings of a system from derivatives with respect to local spin directions from the high-spin configuration. Because of the favorable computational scaling of our method with respect to the number of spin-centers, as compared to the broken-symmetry energy-differences approach, this opens the possibility for the blackbox exploration of magnetic properties in large polynuclear transition-metal complexes. In this work we outline the motivation, theory, and implementation of this method, and present results for several model systems and transition-metal complexes with a variety of density functional approximations and Hartree-Fock.

Magnetic exchange couplings from noncollinear perturbation theory: dinuclear CuII complexes.

PubMed

Phillips, Jordan J; Peralta, Juan E

2014-08-07

To benchmark the performance of a new method based on noncollinear coupled-perturbed density functional theory [J. Chem. Phys. 138, 174115 (2013)], we calculate the magnetic exchange couplings in a series of triply bridged ferromagnetic dinuclear Cu(II) complexes that have been recently synthesized [Phys. Chem. Chem. Phys. 15, 1966 (2013)]. We find that for any basis-set the couplings from our noncollinear coupled-perturbed methodology are practically identical to those of spin-projected energy-differences when a hybrid density functional approximation is employed. This demonstrates that our methodology properly recovers a Heisenberg description for these systems, and is robust in its predictive power of magnetic couplings. Furthermore, this indicates that the failure of density functional theory to capture the subtle variation of the exchange couplings in these complexes is not simply an artifact of broken-symmetry methods, but rather a fundamental weakness of current approximate density functionals for the description of magnetic couplings.

Microscopically based energy density functionals for nuclei using the density matrix expansion: Implementation and pre-optimization

NASA Astrophysics Data System (ADS)

Stoitsov, M.; Kortelainen, M.; Bogner, S. K.; Duguet, T.; Furnstahl, R. J.; Gebremariam, B.; Schunck, N.

2010-11-01

In a recent series of articles, Gebremariam, Bogner, and Duguet derived a microscopically based nuclear energy density functional by applying the density matrix expansion (DME) to the Hartree-Fock energy obtained from chiral effective field theory two- and three-nucleon interactions. Owing to the structure of the chiral interactions, each coupling in the DME functional is given as the sum of a coupling constant arising from zero-range contact interactions and a coupling function of the density arising from the finite-range pion exchanges. Because the contact contributions have essentially the same structure as those entering empirical Skyrme functionals, a microscopically guided Skyrme phenomenology has been suggested in which the contact terms in the DME functional are released for optimization to finite-density observables to capture short-range correlation energy contributions from beyond Hartree-Fock. The present article is the first attempt to assess the ability of the newly suggested DME functional, which has a much richer set of density dependencies than traditional Skyrme functionals, to generate sensible and stable results for nuclear applications. The results of the first proof-of-principle calculations are given, and numerous practical issues related to the implementation of the new functional in existing Skyrme codes are discussed. Using a restricted singular value decomposition optimization procedure, it is found that the new DME functional gives numerically stable results and exhibits a small but systematic reduction of our test χ2 function compared to standard Skyrme functionals, thus justifying its suitability for future global optimizations and large-scale calculations.

A study of the vibrational energies of two coupled beams by finite element and green function (receptance) methods

NASA Astrophysics Data System (ADS)

Shankar, K.; Keane, A. J.

1995-04-01

The behaviour of two hinged-hinged beams, point coupled by springs (translational, rotary and a combination of both) with weak to strong coupling is studied from the point of view of vibrational energies, input power and power transferred through the coupling. Two configurations are studied: in the first case the beams are placed parallel to each other and only the transverse, Euler-Bernoulli modes are considered; the second configuration is more complicated with the beams placed perpendicular to each other, executing axial as well as transverse vibrations. These models are studied by using a finite element analysis (FEA) package and, alternatively, via the modally derived Green functions of the uncoupled subsystems. In both cases the beams are given proportional damping and one of the beams is driven by a point harmonic force. The effects of coupling stiffness and modal summation bandwidth are studied. It is shown that there is good agreement between the FEA and the Green function approach over a range of coupling strengths, but that at higher strengths the number of uncoupled modes used significantly affects the accuracy of the Green function method used here. The beams in the second configuration are then further studied from the point of view of SEA coupling loss factors. The frequency averaged coupling loss factors are calculated for weak and strong coupling, first by using a power injection method, where the power balance equations are formed on the assumption of only direct coupling loss factors. Then, the entire matrix of direct and indirect coupling loss factors is derived by using a deterministic modal approach. These are compared and the indirect coupling loss factors are found to be significant in magnitude in respect to the direct coupling loss factors. Several cases are studied in which the coupling powers and energy levels are predicted by using only the direct coupling loss factors and compared with the exact results obtained by using both direct and indirect factors. These agree only under certain conditions for weak coupling and show rather poorer agreement in the case of strong coupling. This behaviour demonstrates the importance of taking into account indirect coupling loss factors in SEA models having several subsystems.

Computational Chemistry Modeling of the Atmospheric Fate of Toxic Industrial Compounds (TICs)

DTIC Science & Technology

2007-06-01

1+G(3df,2p) number of atoms and number of basis functions) of the (LRG) compounds under study precludes the use of coupled 0 Zero Point Energy ( ZPE ...overlap (NDDO) The extrapolated energy = E(QCI) + E(LRG) - Hamiltonian that is reparameterized to accurately E(SML) + ZPE reproduce coupled cluster

Measurement and modeling of transfer functions for lightning coupling into the Sago mine.

DOE Office of Scientific and Technical Information (OSTI.GOV)

Morris, Marvin E.; Higgins, Matthew B.

2007-04-01

This report documents measurements and analytical modeling of electromagnetic transfer functions to quantify the ability of cloud-to-ground lightning strokes (including horizontal arc-channel components) to couple electromagnetic energy into the Sago mine located near Buckhannon, WV. Two coupling mechanisms were measured: direct and indirect drive. These transfer functions are then used to predict electric fields within the mine and induced voltages on conductors that were left abandoned in the sealed area of the Sago mine.

Dispersion correction derived from first principles for density functional theory and Hartree-Fock theory.

PubMed

Guidez, Emilie B; Gordon, Mark S

2015-03-12

The modeling of dispersion interactions in density functional theory (DFT) is commonly performed using an energy correction that involves empirically fitted parameters for all atom pairs of the system investigated. In this study, the first-principles-derived dispersion energy from the effective fragment potential (EFP) method is implemented for the density functional theory (DFT-D(EFP)) and Hartree-Fock (HF-D(EFP)) energies. Overall, DFT-D(EFP) performs similarly to the semiempirical DFT-D corrections for the test cases investigated in this work. HF-D(EFP) tends to underestimate binding energies and overestimate intermolecular equilibrium distances, relative to coupled cluster theory, most likely due to incomplete accounting for electron correlation. Overall, this first-principles dispersion correction yields results that are in good agreement with coupled-cluster calculations at a low computational cost.

Coupling the Multizone Airflow and Contaminant Transport Software CONTAM with EnergyPlus Using Co-Simulation.

PubMed

Dols, W Stuart; Emmerich, Steven J; Polidoro, Brian J

2016-08-01

Building modelers need simulation tools capable of simultaneously considering building energy use, airflow and indoor air quality (IAQ) to design and evaluate the ability of buildings and their systems to meet today's demanding energy efficiency and IAQ performance requirements. CONTAM is a widely-used multizone building airflow and contaminant transport simulation tool that requires indoor temperatures as input values. EnergyPlus is a prominent whole-building energy simulation program capable of performing heat transfer calculations that require interzone and infiltration airflows as input values. On their own, each tool is limited in its ability to account for thermal processes upon which building airflow may be significantly dependent and vice versa. This paper describes the initial phase of coupling of CONTAM with EnergyPlus to capture the interdependencies between airflow and heat transfer using co-simulation that allows for sharing of data between independently executing simulation tools. The coupling is accomplished based on the Functional Mock-up Interface (FMI) for Co-simulation specification that provides for integration between independently developed tools. A three-zone combined heat transfer/airflow analytical BESTEST case was simulated to verify the co-simulation is functioning as expected, and an investigation of a two-zone, natural ventilation case designed to challenge the coupled thermal/airflow solution methods was performed.

Predictive coupled-cluster isomer orderings for some Si{sub n}C{sub m} (m, n ≤ 12) clusters: A pragmatic comparison between DFT and complete basis limit coupled-cluster benchmarks

DOE Office of Scientific and Technical Information (OSTI.GOV)

Byrd, Jason N., E-mail: byrd.jason@ensco.com; ENSCO, Inc., 4849 North Wickham Road, Melbourne, Florida 32940; Lutz, Jesse J., E-mail: jesse.lutz.ctr@afit.edu

The accurate determination of the preferred Si{sub 12}C{sub 12} isomer is important to guide experimental efforts directed towards synthesizing SiC nano-wires and related polymer structures which are anticipated to be highly efficient exciton materials for the opto-electronic devices. In order to definitively identify preferred isomeric structures for silicon carbon nano-clusters, highly accurate geometries, energies, and harmonic zero point energies have been computed using coupled-cluster theory with systematic extrapolation to the complete basis limit for set of silicon carbon clusters ranging in size from SiC{sub 3} to Si{sub 12}C{sub 12}. It is found that post-MBPT(2) correlation energy plays a significant rolemore » in obtaining converged relative isomer energies, suggesting that predictions using low rung density functional methods will not have adequate accuracy. Utilizing the best composite coupled-cluster energy that is still computationally feasible, entailing a 3-4 SCF and coupled-cluster theory with singles and doubles extrapolation with triple-ζ (T) correlation, the closo Si{sub 12}C{sub 12} isomer is identified to be the preferred isomer in the support of previous calculations [X. F. Duan and L. W. Burggraf, J. Chem. Phys. 142, 034303 (2015)]. Additionally we have investigated more pragmatic approaches to obtaining accurate silicon carbide isomer energies, including the use of frozen natural orbital coupled-cluster theory and several rungs of standard and double-hybrid density functional theory. Frozen natural orbitals as a way to compute post-MBPT(2) correlation energy are found to be an excellent balance between efficiency and accuracy.« less

A hybrid model of biased inductively coupled discharges1

NASA Astrophysics Data System (ADS)

Wen, Deqi; Lieberman, Michael A.; Zhang, Quanzhi; Liu, Yongxin; Wang, Younian

2016-09-01

A hybrid model, i.e. a global model coupled bidirectionally with a parallel Monte-Carlo collision (MCC) sheath model, is developed to investigate an inductively coupled discharge with a bias source. To validate this model, both bulk plasma density and ion energy distribution functions (IEDFs) are compared with experimental measurements in an argon discharge, and a good agreement is obtained. On this basis, the model is extended to weakly electronegative Ar/O2 plasma. The ion energy and angular distribution functions versus bias voltage amplitude are examined. The different ion species (Ar+, O2+,O+) have various behaviors because of the different masses. A low bias voltage, Ar+ has a single energy peak distribution and O+ has a bimodal distribution. At high bias voltage, the energy peak separation of O+ is wider than Ar+. 1This work has been supported by the National Nature Science Foundation of China (Grant No. 11335004) and Specific project (Grant No 2011X02403-001) and partially supported by Department of Energy Office of Fusion Energy Science Contract DE-SC000193 and a gift from the Lam Research Corporation.

Dynamical analysis for a scalar-tensor model with kinetic and nonminimal couplings

NASA Astrophysics Data System (ADS)

Granda, L. N.; Jimenez, D. F.

We study the autonomous system for a scalar-tensor model of dark energy with nonminimal coupling to curvature and nonminimal kinetic coupling to the Einstein tensor. The critical points describe important stable asymptotic scenarios including quintessence, phantom and de Sitter attractor solutions. Two functional forms for the coupling functions and the scalar potential were considered: power-law and exponential functions of the scalar field. For power-law couplings, the restrictions on stable quintessence and phantom solutions lead to asymptotic freedom regime for the gravitational interaction. For the exponential functions, the stable quintessence, phantom or de Sitter solutions allow asymptotic behaviors where the effective Newtonian coupling can reach either the asymptotic freedom regime or constant value. The phantom solutions could be realized without appealing to ghost degrees of freedom. Transient inflationary and radiation dominated phases can also be described.

Quantum thermodynamics of the resonant-level model with driven system-bath coupling

NASA Astrophysics Data System (ADS)

Haughian, Patrick; Esposito, Massimiliano; Schmidt, Thomas L.

2018-02-01

We study nonequilibrium thermodynamics in a fermionic resonant-level model with arbitrary coupling strength to a fermionic bath, taking the wide-band limit. In contrast to previous theories, we consider a system where both the level energy and the coupling strength depend explicitly on time. We find that, even in this generalized model, consistent thermodynamic laws can be obtained, up to the second order in the drive speed, by splitting the coupling energy symmetrically between system and bath. We define observables for the system energy, work, heat, and entropy, and calculate them using nonequilibrium Green's functions. We find that the observables fulfill the laws of thermodynamics, and connect smoothly to the known equilibrium results.

A Functional-Phylogenetic Classification System for Transmembrane Solute Transporters

PubMed Central

Saier, Milton H.

2000-01-01

A comprehensive classification system for transmembrane molecular transporters has been developed and recently approved by the transport panel of the nomenclature committee of the International Union of Biochemistry and Molecular Biology. This system is based on (i) transporter class and subclass (mode of transport and energy coupling mechanism), (ii) protein phylogenetic family and subfamily, and (iii) substrate specificity. Almost all of the more than 250 identified families of transporters include members that function exclusively in transport. Channels (115 families), secondary active transporters (uniporters, symporters, and antiporters) (78 families), primary active transporters (23 families), group translocators (6 families), and transport proteins of ill-defined function or of unknown mechanism (51 families) constitute distinct categories. Transport mode and energy coupling prove to be relatively immutable characteristics and therefore provide primary bases for classification. Phylogenetic grouping reflects structure, function, mechanism, and often substrate specificity and therefore provides a reliable secondary basis for classification. Substrate specificity and polarity of transport prove to be more readily altered during evolutionary history and therefore provide a tertiary basis for classification. With very few exceptions, a phylogenetic family of transporters includes members that function by a single transport mode and energy coupling mechanism, although a variety of substrates may be transported, sometimes with either inwardly or outwardly directed polarity. In this review, I provide cross-referencing of well-characterized constituent transporters according to (i) transport mode, (ii) energy coupling mechanism, (iii) phylogenetic grouping, and (iv) substrates transported. The structural features and distribution of recognized family members throughout the living world are also evaluated. The tabulations should facilitate familial and functional assignments of newly sequenced transport proteins that will result from future genome sequencing projects. PMID:10839820

Energy Exchange in Driven Open Quantum Systems at Strong Coupling

NASA Astrophysics Data System (ADS)

Carrega, Matteo; Solinas, Paolo; Sassetti, Maura; Weiss, Ulrich

2016-06-01

The time-dependent energy transfer in a driven quantum system strongly coupled to a heat bath is studied within an influence functional approach. Exact formal expressions for the statistics of energy dissipation into the different channels are derived. The general method is applied to the driven dissipative two-state system. It is shown that the energy flows obey a balance relation, and that, for strong coupling, the interaction may constitute the major dissipative channel. Results in analytic form are presented for the particular value K =1/2 of strong Ohmic dissipation. The energy flows show interesting behaviors including driving-induced coherences and quantum stochastic resonances. It is found that the general characteristics persists for K near 1/2 .

How nature designs light-harvesting antenna systems: design principles and functional realization in chlorophototrophic prokaryotes

NASA Astrophysics Data System (ADS)

Bryant, Donald A.; Canniffe, Daniel P.

2018-02-01

Chlorophyll-based phototrophs, or chlorophototrophs, convert light energy into stored chemical potential energy using two types of photochemical reaction center (RC), denoted type-1 and type-2. After excitation with light, a so-called special pair of chlorophylls in the RC is oxidized, and an acceptor is reduced. To ensure that RCs function at maximal rates in diffuse and variable light conditions, chlorophototrophs have independently evolved diverse light-harvesting antenna systems to rapidly and efficiently transfer that energy to the RCs. Energy transfer between weakly coupled chromophores is generally believed to proceed by resonance energy transfer, a dipole-induced-dipole process that was initially described theoretically by Förster. Nature principally optimizes three parameters in antenna systems: the distance separating the donor and acceptor chromophores, the relative orientations of those chromophores, and the spectral overlap between the donor and the acceptor chromophores. However, there are other important biological parameters that nature has optimized, and some common themes emerge from comparisons of different antenna systems. This tutorial considers structural and functional characteristics of three fundamentally different light-harvesting antenna systems of chlorophotrophic bacteria: phycobilisomes of cyanobacteria, the light-harvesting complexes (LH1 and LH2) of purple bacteria, and chlorosomes of green bacteria. Phycobilisomes are generally considered to represent an antenna system in which the chromophores are weakly coupled, while the strongly coupled bacteriochlorophyll molecules in LH1 and LH2 are strongly coupled and are better described by exciton theory. Chlorosomes can contain up to 250 000 bacteriochlorophyll molecules, which are very strongly coupled and form supramolecular, nanotubular arrays. The general and specific principles that have been optimized by natural selection during the evolution of these diverse light-harvesting antenna systems are discussed.

Multifunctional voltage source inverter for renewable energy integration and power quality conditioning.

PubMed

Dai, NingYi; Lam, Chi-Seng; Zhang, WenChen

2014-01-01

In order to utilize the energy from the renewable energy sources, power conversion system is necessary, in which the voltage source inverter (VSI) is usually the last stage for injecting power to the grid. It is an economical solution to add the function of power quality conditioning to the grid-connected VSI in the low-voltage distribution system. Two multifunctional VSIs are studied in this paper, that is, inductive-coupling VSI and capacitive-coupling VSI, which are named after the fundamental frequency impedance of their coupling branch. The operation voltages of the two VSIs are compared when they are used for renewable energy integration and power quality conditioning simultaneously. The operation voltage of the capacitive-coupling VSI can be set much lower than that of the inductive-coupling VSI when reactive power is for compensating inductive loads. Since a large portion of the loads in the distribution system are inductive, the capacitive-coupling VSI is further studied. The design and control method of the multifunctional capacitive-coupling VSI are proposed in this paper. Simulation and experimental results are provided to show its validity.

Multifunctional Voltage Source Inverter for Renewable Energy Integration and Power Quality Conditioning

PubMed Central

Dai, NingYi; Lam, Chi-Seng; Zhang, WenChen

2014-01-01

In order to utilize the energy from the renewable energy sources, power conversion system is necessary, in which the voltage source inverter (VSI) is usually the last stage for injecting power to the grid. It is an economical solution to add the function of power quality conditioning to the grid-connected VSI in the low-voltage distribution system. Two multifunctional VSIs are studied in this paper, that is, inductive-coupling VSI and capacitive-coupling VSI, which are named after the fundamental frequency impedance of their coupling branch. The operation voltages of the two VSIs are compared when they are used for renewable energy integration and power quality conditioning simultaneously. The operation voltage of the capacitive-coupling VSI can be set much lower than that of the inductive-coupling VSI when reactive power is for compensating inductive loads. Since a large portion of the loads in the distribution system are inductive, the capacitive-coupling VSI is further studied. The design and control method of the multifunctional capacitive-coupling VSI are proposed in this paper. Simulation and experimental results are provided to show its validity. PMID:25177725

Nonrelativistic approaches derived from point-coupling relativistic models

DOE Office of Scientific and Technical Information (OSTI.GOV)

Lourenco, O.; Dutra, M.; Delfino, A.

2010-03-15

We construct nonrelativistic versions of relativistic nonlinear hadronic point-coupling models, based on new normalized spinor wave functions after small component reduction. These expansions give us energy density functionals that can be compared to their relativistic counterparts. We show that the agreement between the nonrelativistic limit approach and the Skyrme parametrizations becomes strongly dependent on the incompressibility of each model. We also show that the particular case A=B=0 (Walecka model) leads to the same energy density functional of the Skyrme parametrizations SV and ZR2, while the truncation scheme, up to order {rho}{sup 3}, leads to parametrizations for which {sigma}=1.

Ionization energies and electron affinities from a random-phase-approximation many-body Green's-function method including exchange interactions

NASA Astrophysics Data System (ADS)

Heßelmann, Andreas

2017-06-01

A many-body Green's-function method employing an infinite order summation of ring and exchange-ring contributions to the self-energy is presented. The individual correlation and relaxation contributions to the quasiparticle energies are calculated using an iterative scheme which utilizes density fitting of the particle-hole, particle-particle and hole-hole densities. It is shown that the ionization energies and electron affinities of this approach agree better with highly accurate coupled-cluster singles and doubles with perturbative triples energy difference results than those obtained with second-order Green's-function approaches. An analysis of the correlation and relaxation terms of the self-energy for the direct- and exchange-random-phase-approximation (RPA) Green's-function methods shows that the inclusion of exchange interactions leads to a reduction of the two contributions in magnitude. These differences, however, strongly cancel each other when summing the individual terms to the quasiparticle energies. Due to this, the direct- and exchange-RPA methods perform similarly for the description of ionization energies (IPs) and electron affinities (EAs). The coupled-cluster reference IPs and EAs, if corrected to the adiabatic energy differences between the neutral and charged molecules, were shown to be in very good agreement with experimental measurements.

A theoretical study of the reaction of Ti+ with ethane

NASA Astrophysics Data System (ADS)

Moc, Jerzy; Fedorov, Dmitri G.; Gordon, Mark S.

2000-06-01

The doublet and quartet potential energy surfaces for the Ti++C2H6→TiC2H4++H2 and Ti++C2H6→TiCH2++CH4 reactions are studied using density functional theory (DFT) with the B3LYP functional and ab initio coupled cluster CCSD(T) methods with high quality basis sets. Structures have been optimized at the DFT level and the minima connected to each transition state (TS) by following the intrinsic reaction coordinate (IRC). Relative energies are calculated both at the DFT and coupled-cluster levels of theory. The relevant parts of the potential energy surface, especially key transition states, are also studied using multireference wave functions with the final energetics obtained with multireference second-order perturbation theory.

Coupling functions for lead and lead-free neutron monitors from the latitudinal measurements performed in 1982 in the research station Academician Kurchatov

NASA Technical Reports Server (NTRS)

Alekanyan, T. M.; Dorman, L. I.; Yanke, V. G.; Korotkov, V. K.

1985-01-01

The latitudinal behavior of intensities and multiplicities was registered by the neutron monitor 2 NM and the lead-free neutron monitor 3 SND (slow-neuron detector) in the equator-Kaliningrad line in the Atlantic Ocean. Coupling coefficients for 3 SND show the sensitivity of this detector to primary particles of cosmic rays of energies on the average lower than for 2 NM. As multiplicities increase, the coupling coefficients shift towards higher energies.

Ground state transitions in vertically coupled N-layer single electron quantum dots

NASA Astrophysics Data System (ADS)

Xie, Wenfang; Wang, Anmei

2003-12-01

A method is proposed to exactly diagonalize the Hamiltonian of a N-layer quantum dot containing a single electron in each dot in arbitrary magnetic fields. For N=4, the energy spectra of the dot are calculated as a function of the applied magnetic field. We find discontinuous ground-state energy transitions induced by an external magnetic field in the case of strong coupling. However, in the case of weak coupling, such a transition does not occur and the angular momentum remains zero.

Signatures of van der Waals binding: A coupling-constant scaling analysis

NASA Astrophysics Data System (ADS)

Jiao, Yang; Schröder, Elsebeth; Hyldgaard, Per

2018-02-01

The van der Waals (vdW) density functional (vdW-DF) method [Rep. Prog. Phys. 78, 066501 (2015), 10.1088/0034-4885/78/6/066501] describes dispersion or vdW binding by tracking the effects of an electrodynamic coupling among pairs of electrons and their associated exchange-correlation holes. This is done in a nonlocal-correlation energy term Ecnl, which permits density functional theory calculation in the Kohn-Sham scheme. However, to map the nature of vdW forces in a fully interacting materials system, it is necessary to also account for associated kinetic-correlation energy effects. Here, we present a coupling-constant scaling analysis, which permits us to compute the kinetic-correlation energy Tcnl that is specific to the vdW-DF account of nonlocal correlations. We thus provide a more complete spatially resolved analysis of the electrodynamical-coupling nature of nonlocal-correlation binding, including vdW attraction, in both covalently and noncovalently bonded systems. We find that kinetic-correlation energy effects play a significant role in the account of vdW or dispersion interactions among molecules. Furthermore, our mapping shows that the total nonlocal-correlation binding is concentrated to pockets in the sparse electron distribution located between the material fragments.

Quantum thermodynamics: a nonequilibrium Green's function approach.

PubMed

Esposito, Massimiliano; Ochoa, Maicol A; Galperin, Michael

2015-02-27

We establish the foundations of a nonequilibrium theory of quantum thermodynamics for noninteracting open quantum systems strongly coupled to their reservoirs within the framework of the nonequilibrium Green's functions. The energy of the system and its coupling to the reservoirs are controlled by a slow external time-dependent force treated to first order beyond the quasistatic limit. We derive the four basic laws of thermodynamics and characterize reversible transformations. Stochastic thermodynamics is recovered in the weak coupling limit.

Models for electromagnetic coupling of lightning onto multiconductor cables in underground cavities

NASA Astrophysics Data System (ADS)

Higgins, Matthew Benjamin

This dissertation documents the measurements, analytical modeling, and numerical modeling of electromagnetic transfer functions to quantify the ability of cloud-to-ground lightning strokes (including horizontal arc-channel components) to couple electromagnetic energy onto multiconductor cables in an underground cavity. Measurements were performed at the Sago coal mine located near Buckhannon, WV. These transfer functions, coupled with mathematical representations of lightning strokes, are then used to predict electric fields within the mine and induced voltages on a cable that was left abandoned in the sealed area of the Sago mine. If voltages reached high enough levels, electrical arcing could have occurred from the abandoned cable. Electrical arcing is known to be an effective ignition source for explosive gas mixtures. Two coupling mechanisms were measured: direct and indirect drive. Direct coupling results from the injection or induction of lightning current onto metallic conductors such as the conveyors, rails, trolley communications cable, and AC power shields that connect from the outside of the mine to locations deep within the mine. Indirect coupling results from electromagnetic field propagation through the earth as a result of a cloud-to-ground lightning stroke or a long, low-altitude horizontal current channel from a cloud-to-ground stroke. Unlike direct coupling, indirect coupling does not require metallic conductors in a continuous path from the surface to areas internal to the mine. Results from the indirect coupling measurements and analysis are of great concern. The field measurements, modeling, and analysis indicate that significant energy can be coupled directly into the sealed area of the mine. Due to the relatively low frequency content of lightning (< 100 kHz), electromagnetic energy can readily propagate through hundreds of feet of earth. Indirect transfer function measurements compare extremely well with analytical and computational models developed for the Sago site which take into account measured soil properties.

Magnetosphere-Ionosphere-Thermosphere Response to Quasi-periodic Oscillations in Solar Wind Driving Conditions

NASA Astrophysics Data System (ADS)

Liu, J.; Wang, W.; Zhang, B.; Huang, C.

2017-12-01

Periodical oscillations with periods of several tens of minutes to several hours are commonly seen in the Alfven wave embedded in the solar wind. It is yet to be known how the solar wind oscillation frequency modulates the solar wind-magnetosphere-ionosphere coupled system. Utilizing the Coupled Magnetosphere-Ionosphere-Thermosphere Model (CMIT), we analyzed the magnetosphere-ionosphere-thermosphere system response to IMF Bz oscillation with periods of 10, 30, and 60 minutes from the perspective of energy budget and electrodynamic coupling processes. Our results indicate that solar wind energy coupling efficiency depends on IMF Bz oscillation frequency; energy coupling efficiency, represented by the ratio between globally integrated Joule heating and Epsilon function, is higher for lower frequency IMF Bz oscillation. Ionospheric Joule heating dissipation not only depends on the direct solar wind driven process but also is affected by the intrinsic nature of magnetosphere (i.e. loading-unloading process). In addition, ionosphere acts as a low-pass filter and tends to filter out very high-frequency solar wind oscillation (i.e. shorter than 10 minutes). Ionosphere vertical ion drift is most sensitive to IMF Bz oscillation compared to hmF2, and NmF2, while NmF2 is less sensitive. This can account for not synchronized NmF2 and hmF2 response to penetration electric fields in association with fast solar wind changes. This research highlights the critical role of IMF Bz oscillation frequency in constructing energy coupling function and understanding electrodynamic processes in the coupled solar wind-magnetosphere-ionosphere system.

Coupled π π , K K ¯ scattering in P -wave and the ρ resonance from lattice QCD

DOE PAGES

Wilson, David J.; Briceño, Raúl A.; Dudek, Jozef J.; ...

2015-11-02

In this study, we determine elastic and coupled-channel amplitudes for isospin-1 meson-meson scattering inmore » $P$-wave, by calculating correlation functions using lattice QCD with light quark masses such that $$m_\\pi = 236$$ MeV in a cubic volume of $$\\sim (4 \\,\\mathrm{fm})^3$$. Variational analyses of large matrices of correlation functions computed using operator constructions resembling $$\\pi\\pi$$, $$K\\overline{K}$$ and $$q\\bar{q}$$, in several moving frames and several lattice irreducible representations, leads to discrete energy spectra from which scattering amplitudes are extracted. In the elastic $$\\pi\\pi$$ scattering region we obtain a detailed energy-dependence for the phase-shift, corresponding to a $$\\rho$$ resonance, and we extend the analysis into the coupled-channel $$K\\overline{K}$$ region for the first time, finding a small coupling between the channels.« less

A new efficient method for calculation of Frenkel exciton parameters in molecular aggregates

NASA Astrophysics Data System (ADS)

Plötz, Per-Arno; Niehaus, Thomas; Kühn, Oliver

2014-05-01

The Frenkel exciton Hamiltonian is at the heart of many simulations of excitation energy transfer in molecular aggregates. It separates the aggregate into Coulomb-coupled monomers. Here it is shown that the respective parameters, i.e., monomeric excitation energies and Coulomb couplings between transition densities can be efficiently calculated using time-dependent tight-binding-based density functional theory (TD-DFTB). Specifically, Coulomb couplings are expressed in terms of self-consistently determined Mulliken transition charges. The approach is applied to two dimer systems. First, formaldehyde oxime for which a detailed comparison with standard DFT using the B3LYP and the PBE functionals as well as with SCS-CC2 is provided. Second, the Coulomb coupling is explored in dependence on the intermolecular coordinates for a perylene bisimide dimer. This provides structural evidence for the previously observed biphasic aggregation behavior of this dye.

Hierarchical Coupling of First-Principles Molecular Dynamics with Advanced Sampling Methods.

PubMed

Sevgen, Emre; Giberti, Federico; Sidky, Hythem; Whitmer, Jonathan K; Galli, Giulia; Gygi, Francois; de Pablo, Juan J

2018-05-14

We present a seamless coupling of a suite of codes designed to perform advanced sampling simulations, with a first-principles molecular dynamics (MD) engine. As an illustrative example, we discuss results for the free energy and potential surfaces of the alanine dipeptide obtained using both local and hybrid density functionals (DFT), and we compare them with those of a widely used classical force field, Amber99sb. In our calculations, the efficiency of first-principles MD using hybrid functionals is augmented by hierarchical sampling, where hybrid free energy calculations are initiated using estimates obtained with local functionals. We find that the free energy surfaces obtained from classical and first-principles calculations differ. Compared to DFT results, the classical force field overestimates the internal energy contribution of high free energy states, and it underestimates the entropic contribution along the entire free energy profile. Using the string method, we illustrate how these differences lead to different transition pathways connecting the metastable minima of the alanine dipeptide. In larger peptides, those differences would lead to qualitatively different results for the equilibrium structure and conformation of these molecules.

The quantum dynamics of electronically nonadiabatic chemical reactions

NASA Technical Reports Server (NTRS)

Truhlar, Donald G.

1993-01-01

Considerable progress was achieved on the quantum mechanical treatment of electronically nonadiabatic collisions involving energy transfer and chemical reaction in the collision of an electronically excited atom with a molecule. In the first step, a new diabatic representation for the coupled potential energy surfaces was created. A two-state diabatic representation was developed which was designed to realistically reproduce the two lowest adiabatic states of the valence bond model and also to have the following three desirable features: (1) it is more economical to evaluate; (2) it is more portable; and (3) all spline fits are replaced by analytic functions. The new representation consists of a set of two coupled diabatic potential energy surfaces plus a coupling surface. It is suitable for dynamics calculations on both the electronic quenching and reaction processes in collisions of Na(3p2p) with H2. The new two-state representation was obtained by a three-step process from a modified eight-state diatomics-in-molecules (DIM) representation of Blais. The second step required the development of new dynamical methods. A formalism was developed for treating reactions with very general basis functions including electronically excited states. Our formalism is based on the generalized Newton, scattered wave, and outgoing wave variational principles that were used previously for reactive collisions on a single potential energy surface, and it incorporates three new features: (1) the basis functions include electronic degrees of freedom, as required to treat reactions involving electronic excitation and two or more coupled potential energy surfaces; (2) the primitive electronic basis is assumed to be diabatic, and it is not assumed that it diagonalizes the electronic Hamiltonian even asymptotically; and (3) contracted basis functions for vibrational-rotational-orbital degrees of freedom are included in a very general way, similar to previous prescriptions for locally adiabatic functions in various quantum scattering algorithms.

Dark energy cosmology with tachyon field in teleparallel gravity

DOE Office of Scientific and Technical Information (OSTI.GOV)

Motavalli, H., E-mail: Motavalli@Tabrizu.ac.ir; Akbarieh, A. Rezaei; Nasiry, M.

2016-07-15

We construct a tachyon teleparallel dark energy model for a homogeneous and isotropic flat universe in which a tachyon as a non-canonical scalar field is non-minimally coupled to gravity in the framework of teleparallel gravity. The explicit form of potential and coupling functions are obtained under the assumption that the Lagrangian admits the Noether symmetry approach. The dynamical behavior of the basic cosmological observables is compared to recent observational data, which implies that the tachyon field may serve as a candidate for dark energy.

A power-law coupled three-form dark energy model

NASA Astrophysics Data System (ADS)

Yao, Yan-Hong; Yan, Yang-Jie; Meng, Xin-He

2018-02-01

We consider a field theory model of coupled dark energy which treats dark energy as a three-form field and dark matter as a spinor field. By assuming the effective mass of dark matter as a power-law function of the three-form field and neglecting the potential term of dark energy, we obtain three solutions of the autonomous system of evolution equations, including a de Sitter attractor, a tracking solution and an approximate solution. To understand the strength of the coupling, we confront the model with the latest Type Ia Supernova, Baryon Acoustic Oscillations and Cosmic Microwave Background radiation observations, with the conclusion that the combination of these three databases marginalized over the present dark matter density parameter Ω _{m0} and the present three-form field κ X0 gives stringent constraints on the coupling constant, - 0.017< λ <0.047 (2σ confidence level), by which we present the model's applicable parameter range.

Strong Coupling Expansion of the Generating Functional for Gauge Systems on a Lattice with Arbitrary Sources

NASA Astrophysics Data System (ADS)

Hoek, Jaap

1983-02-01

A set of programs to calculate algebraically the generating functional (free energy) of a gauge system with arbitrary external sources on a lattice has been developed. It makes use of the strong coupling expansion. For theories with the standard Tr(UUU †U †) action results have been obtained up to fourth order.

Quantum size effects on the (0001) surface of double hexagonal close packed americium

NASA Astrophysics Data System (ADS)

Gao, D.; Ray, A. K.

2007-01-01

Electronic structures of double hexagonal close-packed americium and the (0001) surface have been studied via full-potential all-electron density-functional calculations with a mixed APW+lo/LAPW basis. The electronic and geometric properties of bulk dhcp Am as well as quantum size effects in the surface energies and the work functions of the dhcp Am (0001) ultra thin films up to seven layers have been examined at nonmagnetic, ferromagnetic, and antiferromagnetic configurations with and without spin orbit coupling. The anti-ferromagnetic state including spin-orbit coupling is found to be the ground state of dhcp Am with the 5f electrons primarily localized. Our results show that both magnetic configurations and spin-orbit coupling play important roles in determining the equilibrium lattice constant, the bulk modulus as well as the localized feature of 5f electrons for dhcp Am. Our calculated equilibrium lattice constant and bulk modulus at the ground state are in good agreement with the experimental values respectively. The work function of dhcp Am (0001) 7-layer surface at the ground state is predicted to be 2.90 eV. The surface energy for dhcp Am (0001) semi-infinite surface energy at the ground state is predicted to be 0.84 J/m2. Quantum size effects are found to be more pronounced in work functions than in surface energies.

Second order Møller-Plesset and coupled cluster singles and doubles methods with complex basis functions for resonances in electron-molecule scattering

DOE PAGES

White, Alec F.; Epifanovsky, Evgeny; McCurdy, C. William; ...

2017-06-21

The method of complex basis functions is applied to molecular resonances at correlated levels of theory. Møller-Plesset perturbation theory at second order and equation-of-motion electron attachment coupled-cluster singles and doubles (EOM-EA-CCSD) methods based on a non-Hermitian self-consistent-field reference are used to compute accurate Siegert energies for shape resonances in small molecules including N 2 - , CO - , CO 2 - , and CH 2 O - . Analytic continuation of complex θ-trajectories is used to compute Siegert energies, and the θ-trajectories of energy differences are found to yield more consistent results than those of total energies.more » Furthermore, the ability of such methods to accurately compute complex potential energy surfaces is investigated, and the possibility of using EOM-EA-CCSD for Feshbach resonances is explored in the context of e-helium scattering.« less

Second order Møller-Plesset and coupled cluster singles and doubles methods with complex basis functions for resonances in electron-molecule scattering

DOE Office of Scientific and Technical Information (OSTI.GOV)

White, Alec F.; Epifanovsky, Evgeny; McCurdy, C. William

The method of complex basis functions is applied to molecular resonances at correlated levels of theory. Møller-Plesset perturbation theory at second order and equation-of-motion electron attachment coupled-cluster singles and doubles (EOM-EA-CCSD) methods based on a non-Hermitian self-consistent-field reference are used to compute accurate Siegert energies for shape resonances in small molecules including N 2 - , CO - , CO 2 - , and CH 2 O - . Analytic continuation of complex θ-trajectories is used to compute Siegert energies, and the θ-trajectories of energy differences are found to yield more consistent results than those of total energies.more » Furthermore, the ability of such methods to accurately compute complex potential energy surfaces is investigated, and the possibility of using EOM-EA-CCSD for Feshbach resonances is explored in the context of e-helium scattering.« less

The energy separation between the classical and nonclassical isomers of protonated acetylene - An extensive study in one- and n-particle space saturation

NASA Technical Reports Server (NTRS)

Lindh, Roland; Rice, Julia E.; Lee, Timothy J.

1991-01-01

The energy separation between the classical and nonclassical forms of protonated acetylene has been reinvestigated in light of the recent experimentally deduced lower bound to this value of 6.0 kcal/mol. The objective of the present study is to use state-of-the-art ab initio quantum mechanical methods to establish this energy difference to within chemical accuracy (i.e., about 1 kcal/mol). The one-particle basis sets include up to g-type functions and the electron correlation methods include single and double excitation coupled-cluster (CCSD), the CCSD(T) extension, multireference configuration interaction, and the averaged coupled-pair functional methods. A correction for zero-point vibrational energies has also been included, yielding a best estimate for the energy difference between the classical and nonclassical forms of 3.7 + or - 1.3 kcal/mol.

Analytically derived switching functions for exact H2+ eigenstates

NASA Astrophysics Data System (ADS)

Thorson, W. R.; Kimura, M.; Choi, J. H.; Knudson, S. K.

1981-10-01

Electron translation factors (ETF's) appropriate for slow atomic collisions may be constructed using switching functions. In this paper we derive a set of switching functions for the H2+ system by an analytical "two-center decomposition" of the exact molecular eigenstates. These switching functions are closely approximated by the simple form f=bη, where η is the "angle variable" of prolate spheroidal coordinates. For given united atom angular momentum quantum numbers (l,m), the characteristic parameter blm depends only on the quantity c2=-ɛR22, where ɛ is the electronic binding energy and R the internuclear distance in a.u. The resulting parameters are in excellent agreement with those found in our earlier work by a heuristic "optimization" scheme based on a study of coupling matrix-element behavior for a number of H2+ states. An approximate extension to asymmetric cases (HeH2+) has also been made. Nonadiabatic couplings based on these switching functions have been used in recent close-coupling calculations for H+-H(1s) collisions and He2+-H(1s) collisions at energies 1.0-20 keV.

Energy coupling between the solar wind and the magnetosphere

NASA Technical Reports Server (NTRS)

Akasofu, S.-I.

1981-01-01

A description is given of the path leading to the first approximation expression for the solar wind-magnetosphere energy coupling function (epsilon), which correlates well with the total energy consumption rate (U sub T) of the magnetosphere. It is shown that epsilon is the primary factor controlling the time development of magnetospheric substorms and storms. The finding of this particular expression epsilon indicates how the solar wind couples its energy to the magnetosphere; the solar wind and the magnetosphere make up a dynamo. In fact, the power generated by the dynamo can be identified as epsilon through the use of a dimensional analysis. In addition, the finding of epsilon suggests that the magnetosphere is closer to a directly driven system than to an unloading system which stores the generated energy before converting it to substorm and storm energies. The finding of epsilon and its implications is considered to have significantly advanced and improved the understanding of magnetospheric processes.

Effects of Low-Energy Excitations on Spectral Properties at Higher Binding Energy: The Metal-Insulator Transition of VO2

NASA Astrophysics Data System (ADS)

Gatti, Matteo; Panaccione, Giancarlo; Reining, Lucia

2015-03-01

The effects of electron interaction on spectral properties can be understood in terms of coupling between excitations. In transition-metal oxides, the spectral function close to the Fermi level and low-energy excitations between d states have attracted particular attention. In this work we focus on photoemission spectra of vanadium dioxide over a wide (10 eV) range of binding energies. We show that there are clear signatures of the metal-insulator transition over the whole range due to a cross coupling of the delocalized s and p states with low-energy excitations between the localized d states. This coupling can be understood by advanced calculations based on many-body perturbation theory in the G W approximation. We also advocate the fact that tuning the photon energy up to the hard-x-ray range can help to distinguish fingerprints of correlation from pure band-structure effects.

Temperature Effects of Electric Field on the First Excited State of Strong Coupling Polaron in a CsI Quantum Pseudodot

NASA Astrophysics Data System (ADS)

Sun, Yong; Ding, Zhao-Hua; Xiao, Jing-Lin

2017-03-01

Employing variational method of Pekar type (VMPT), this paper investigates the first-excited state energy (FESE), excitation energy and transition frequency of the strongly-coupled polaron in the CsI quantum pseudodot (QPD) with electric field. The temperature effects on the strong-coupling polaron in electric field are calculated by using the quantum statistical theory (QST). The results from the present investigation show that the FESE, excitation energy and transition frequency increase (decrease) firstly and then at lower (higher) temperature regions. They are decreasing functions of the electric field strength. Supported by the National Natural Science Foundation of China under Grant No. 11464033

Differential geometry based solvation model I: Eulerian formulation

NASA Astrophysics Data System (ADS)

Chen, Zhan; Baker, Nathan A.; Wei, G. W.

2010-11-01

This paper presents a differential geometry based model for the analysis and computation of the equilibrium property of solvation. Differential geometry theory of surfaces is utilized to define and construct smooth interfaces with good stability and differentiability for use in characterizing the solvent-solute boundaries and in generating continuous dielectric functions across the computational domain. A total free energy functional is constructed to couple polar and nonpolar contributions to the solvation process. Geometric measure theory is employed to rigorously convert a Lagrangian formulation of the surface energy into an Eulerian formulation so as to bring all energy terms into an equal footing. By optimizing the total free energy functional, we derive coupled generalized Poisson-Boltzmann equation (GPBE) and generalized geometric flow equation (GGFE) for the electrostatic potential and the construction of realistic solvent-solute boundaries, respectively. By solving the coupled GPBE and GGFE, we obtain the electrostatic potential, the solvent-solute boundary profile, and the smooth dielectric function, and thereby improve the accuracy and stability of implicit solvation calculations. We also design efficient second-order numerical schemes for the solution of the GPBE and GGFE. Matrix resulted from the discretization of the GPBE is accelerated with appropriate preconditioners. An alternative direct implicit (ADI) scheme is designed to improve the stability of solving the GGFE. Two iterative approaches are designed to solve the coupled system of nonlinear partial differential equations. Extensive numerical experiments are designed to validate the present theoretical model, test computational methods, and optimize numerical algorithms. Example solvation analysis of both small compounds and proteins are carried out to further demonstrate the accuracy, stability, efficiency and robustness of the present new model and numerical approaches. Comparison is given to both experimental and theoretical results in the literature.

Differential geometry based solvation model I: Eulerian formulation

PubMed Central

Chen, Zhan; Baker, Nathan A.; Wei, G. W.

2010-01-01

This paper presents a differential geometry based model for the analysis and computation of the equilibrium property of solvation. Differential geometry theory of surfaces is utilized to define and construct smooth interfaces with good stability and differentiability for use in characterizing the solvent-solute boundaries and in generating continuous dielectric functions across the computational domain. A total free energy functional is constructed to couple polar and nonpolar contributions to the salvation process. Geometric measure theory is employed to rigorously convert a Lagrangian formulation of the surface energy into an Eulerian formulation so as to bring all energy terms into an equal footing. By minimizing the total free energy functional, we derive coupled generalized Poisson-Boltzmann equation (GPBE) and generalized geometric flow equation (GGFE) for the electrostatic potential and the construction of realistic solvent-solute boundaries, respectively. By solving the coupled GPBE and GGFE, we obtain the electrostatic potential, the solvent-solute boundary profile, and the smooth dielectric function, and thereby improve the accuracy and stability of implicit solvation calculations. We also design efficient second order numerical schemes for the solution of the GPBE and GGFE. Matrix resulted from the discretization of the GPBE is accelerated with appropriate preconditioners. An alternative direct implicit (ADI) scheme is designed to improve the stability of solving the GGFE. Two iterative approaches are designed to solve the coupled system of nonlinear partial differential equations. Extensive numerical experiments are designed to validate the present theoretical model, test computational methods, and optimize numerical algorithms. Example solvation analysis of both small compounds and proteins are carried out to further demonstrate the accuracy, stability, efficiency and robustness of the present new model and numerical approaches. Comparison is given to both experimental and theoretical results in the literature. PMID:20938489

Variational Implicit Solvation with Solute Molecular Mechanics: From Diffuse-Interface to Sharp-Interface Models.

PubMed

Li, Bo; Zhao, Yanxiang

2013-01-01

Central in a variational implicit-solvent description of biomolecular solvation is an effective free-energy functional of the solute atomic positions and the solute-solvent interface (i.e., the dielectric boundary). The free-energy functional couples together the solute molecular mechanical interaction energy, the solute-solvent interfacial energy, the solute-solvent van der Waals interaction energy, and the electrostatic energy. In recent years, the sharp-interface version of the variational implicit-solvent model has been developed and used for numerical computations of molecular solvation. In this work, we propose a diffuse-interface version of the variational implicit-solvent model with solute molecular mechanics. We also analyze both the sharp-interface and diffuse-interface models. We prove the existence of free-energy minimizers and obtain their bounds. We also prove the convergence of the diffuse-interface model to the sharp-interface model in the sense of Γ-convergence. We further discuss properties of sharp-interface free-energy minimizers, the boundary conditions and the coupling of the Poisson-Boltzmann equation in the diffuse-interface model, and the convergence of forces from diffuse-interface to sharp-interface descriptions. Our analysis relies on the previous works on the problem of minimizing surface areas and on our observations on the coupling between solute molecular mechanical interactions with the continuum solvent. Our studies justify rigorously the self consistency of the proposed diffuse-interface variational models of implicit solvation.

Nuclear quantum shape-phase transitions in odd-mass systems

NASA Astrophysics Data System (ADS)

Quan, S.; Li, Z. P.; Vretenar, D.; Meng, J.

2018-03-01

Microscopic signatures of nuclear ground-state shape-phase transitions in odd-mass Eu isotopes are explored starting from excitation spectra and collective wave functions obtained by diagonalization of a core-quasiparticle coupling Hamiltonian based on energy density functionals. As functions of the physical control parameter—the number of nucleons—theoretical low-energy spectra, two-neutron separation energies, charge isotope shifts, spectroscopic quadrupole moments, and E 2 reduced transition matrix elements accurately reproduce available data and exhibit more-pronounced discontinuities at neutron number N =90 compared with the adjacent even-even Sm and Gd isotopes. The enhancement of the first-order quantum phase transition in odd-mass systems can be attributed to a shape polarization effect of the unpaired proton which, at the critical neutron number, starts predominantly coupling to Gd core nuclei that are characterized by larger quadrupole deformation and weaker proton pairing correlations compared with the corresponding Sm isotopes.

Regulation of Na(+)/K(+)-ATPase by nuclear respiratory factor 1: implication in the tight coupling of neuronal activity, energy generation, and energy consumption.

PubMed

Johar, Kaid; Priya, Anusha; Wong-Riley, Margaret T T

2012-11-23

NRF-1 regulates mediators of neuronal activity and energy generation. NRF-1 transcriptionally regulates Na(+)/K(+)-ATPase subunits α1 and β1. NRF-1 functionally regulates mediators of energy consumption in neurons. NRF-1 mediates the tight coupling of neuronal activity, energy generation, and energy consumption at the molecular level. Energy generation and energy consumption are tightly coupled to neuronal activity at the cellular level. Na(+)/K(+)-ATPase, a major energy-consuming enzyme, is well expressed in neurons rich in cytochrome c oxidase, an important enzyme of the energy-generating machinery, and glutamatergic receptors that are mediators of neuronal activity. The present study sought to test our hypothesis that the coupling extends to the molecular level, whereby Na(+)/K(+)-ATPase subunits are regulated by the same transcription factor, nuclear respiratory factor 1 (NRF-1), found recently by our laboratory to regulate all cytochrome c oxidase subunit genes and some NMDA and AMPA receptor subunit genes. By means of multiple approaches, including in silico analysis, electrophoretic mobility shift and supershift assays, in vivo chromatin immunoprecipitation, promoter mutational analysis, and real-time quantitative PCR, NRF-1 was found to functionally bind to the promoters of Atp1a1 and Atp1b1 genes but not of the Atp1a3 gene in neurons. The transcripts of Atp1a1 and Atp1b1 subunit genes were up-regulated by KCl and down-regulated by tetrodotoxin. Atp1b1 is positively regulated by NRF-1, and silencing of NRF-1 with small interference RNA blocked the up-regulation of Atp1b1 induced by KCl, whereas overexpression of NRF-1 rescued these transcripts from being suppressed by tetrodotoxin. On the other hand, Atp1a1 is negatively regulated by NRF-1. The binding sites of NRF-1 on Atp1a1 and Atp1b1 are conserved among mice, rats, and humans. Thus, NRF-1 regulates key Na(+)/K(+)-ATPase subunits and plays an important role in mediating the tight coupling between energy consumption, energy generation, and neuronal activity at the molecular level.

Isoscalar and isovector giant resonances in a self-consistent phonon coupling approach

NASA Astrophysics Data System (ADS)

Lyutorovich, N.; Tselyaev, V.; Speth, J.; Krewald, S.; Grümmer, F.; Reinhard, P.-G.

2015-10-01

We present fully self-consistent calculations of isoscalar giant monopole and quadrupole as well as isovector giant dipole resonances in heavy and light nuclei. The description is based on Skyrme energy-density functionals determining the static Hartree-Fock ground state and the excitation spectra within random-phase approximation (RPA) and RPA extended by including the quasiparticle-phonon coupling at the level of the time-blocking approximation (TBA). All matrix elements were derived consistently from the given energy-density functional and calculated without any approximation. As a new feature in these calculations, the single-particle continuum was included thus avoiding the artificial discretization usually implied in RPA and TBA. The step to include phonon coupling in TBA leads to small, but systematic, down shifts of the centroid energies of the giant resonances. These shifts are similar in size for all Skyrme parametrizations investigated here. After all, we demonstrate that one can find Skyrme parametrizations which deliver a good simultaneous reproduction of all three giant resonances within TBA.

Method of and apparatus for determining the similarity of a biological analyte from a model constructed from known biological fluids

DOEpatents

Robinson, Mark R.; Ward, Kenneth J.; Eaton, Robert P.; Haaland, David M.

1990-01-01

The characteristics of a biological fluid sample having an analyte are determined from a model constructed from plural known biological fluid samples. The model is a function of the concentration of materials in the known fluid samples as a function of absorption of wideband infrared energy. The wideband infrared energy is coupled to the analyte containing sample so there is differential absorption of the infrared energy as a function of the wavelength of the wideband infrared energy incident on the analyte containing sample. The differential absorption causes intensity variations of the infrared energy incident on the analyte containing sample as a function of sample wavelength of the energy, and concentration of the unknown analyte is determined from the thus-derived intensity variations of the infrared energy as a function of wavelength from the model absorption versus wavelength function.

Coulomb Impurity Problem of Graphene in Strong Coupling Regime in Magnetic Fields.

PubMed

Kim, S C; Yang, S-R Eric

2015-10-01

We investigate the Coulomb impurity problem of graphene in strong coupling limit in the presence of magnetic fields. When the strength of the Coulomb potential is sufficiently strong the electron of the lowest energy boundstate of the n = 0 Landau level may fall to the center of the potential. To prevent this spurious effect the Coulomb potential must be regularized. The scaling function for the inverse probability density of this state at the center of the impurity potential is computed in the strong coupling regime. The dependence of the computed scaling function on the regularization parameter changes significantly as the strong coupling regime is approached.

Many-body effects and ultraviolet renormalization in three-dimensional Dirac materials

NASA Astrophysics Data System (ADS)

Throckmorton, Robert; Hofmann, Johannes; Barnes, Edwin

We develop a theory for electron-electron interaction-induced many-body effects in three dimensional (3D) Weyl or Dirac semimetals, including interaction corrections to the polarizability, electron self-energy, and vertex function, up to second order in the effective fine structure constant of the Dirac material. These results are used to derive the higher-order ultraviolet renormalization of the Fermi velocity, effective coupling, and quasiparticle residue, revealing that the corrections to the renormalization group (RG) flows of both the velocity and coupling counteract the leading-order tendencies of velocity enhancement and coupling suppression at low energies. This in turn leads to the emergence of a critical coupling above which the interaction strength grows with decreasing energy scale. In addition, we identify a range of coupling strengths below the critical point in which the Fermi velocity varies non-monotonically as the low-energy, non-interacting fixed point is approached. Furthermore, we find that while the higher-order correction to the flow of the coupling is generally small compared to the leading order, the corresponding correction to the velocity flow carries an additional factor of the Dirac cone flavor number relative to the leading-order result. Supported by LPS-MPO-CMTC.

Coupling of Charged Particles Via Coulombic Interactions: Numerical Simulations and Resultant Kappa-Like Velocity Space Distribution Functions

NASA Technical Reports Server (NTRS)

Randol, Brent M.; Christian, Eric R.

2016-01-01

A parametric study is performed using the electrostatic simulations of Randol and Christian (2014) in which the number density, n, and initial thermal speed, theta, are varied. The range of parameters covers an extremely broad plasma regime, all the way from the very weak coupling of space plasmas to the very strong coupling of solid plasmas. The first result is that simulations at the same Lambda(sub D), where Lambda(sub D) is the plasma coupling parameter, but at different combinations of n and theta, behave exactly the same. As a function of Lambda(sub D), the form of p(v), the velocity distribution function of v, the magnitude of v, the velocity vector, is studied. For intermediate to high D, heating is observed in p(v) that obeys conservation of energy, and a suprathermal tail is formed, with a spectral index that depends on Lambda(sub D). For strong coupling (Lambda(sub D) much > 1), the form of the tail is v5, consistent with the findings of Randol and Christian (2014). For weak coupling (Lambda(sub D much <1), no acceleration or heating occurs, as there is no free energy. The dependence on N, the number of particles in the simulation, is also explored. There is a subtle dependence in the index of the tail, such that v5 appears to be the N approaches infinity limit.

Coupling of charged particles via Coulombic interactions: Numerical simulations and resultant kappa-like velocity space distribution functions

NASA Astrophysics Data System (ADS)

Randol, Brent M.; Christian, Eric R.

2016-03-01

A parametric study is performed using the electrostatic simulations of Randol and Christian in which the number density, n, and initial thermal speed, θ, are varied. The range of parameters covers an extremely broad plasma regime, all the way from the very weak coupling of space plasmas to the very strong coupling of solid plasmas. The first result is that simulations at the same ΓD, where ΓD (∝ n1/3θ-2) is the plasma coupling parameter, but at different combinations of n and θ, behave exactly the same. As a function of ΓD, the form of p(v), the velocity distribution function of v, the magnitude of v, the velocity vector, is studied. For intermediate to high ΓD, heating is observed in p(v) that obeys conservation of energy, and a suprathermal tail is formed, with a spectral index that depends on ΓD. For strong coupling (ΓD≫1), the form of the tail is v-5, consistent with the findings of Randol and Christian). For weak coupling (ΓD≪1), no acceleration or heating occurs, as there is no free energy. The dependence on N, the number of particles in the simulation, is also explored. There is a subtle dependence in the index of the tail, such that v-5 appears to be the N→∞ limit.

From Cycling Between Coupled Reactions to the Cross-Bridge Cycle: Mechanical Power Output as an Integral Part of Energy Metabolism

PubMed Central

Diederichs, Frank

2012-01-01

ATP delivery and its usage are achieved by cycling of respective intermediates through interconnected coupled reactions. At steady state, cycling between coupled reactions always occurs at zero resistance of the whole cycle without dissipation of free energy. The cross-bridge cycle can also be described by a system of coupled reactions: one energising reaction, which energises myosin heads by coupled ATP splitting, and one de-energising reaction, which transduces free energy from myosin heads to coupled actin movement. The whole cycle of myosin heads via cross-bridge formation and dissociation proceeds at zero resistance. Dissipation of free energy from coupled reactions occurs whenever the input potential overcomes the counteracting output potential. In addition, dissipation is produced by uncoupling. This is brought about by a load dependent shortening of the cross-bridge stroke to zero, which allows isometric force generation without mechanical power output. The occurrence of maximal efficiency is caused by uncoupling. Under coupled conditions, Hill’s equation (velocity as a function of load) is fulfilled. In addition, force and shortening velocity both depend on [Ca2+]. Muscular fatigue is triggered when ATP consumption overcomes ATP delivery. As a result, the substrate of the cycle, [MgATP2−], is reduced. This leads to a switch off of cycling and ATP consumption, so that a recovery of [ATP] is possible. In this way a potentially harmful, persistent low energy state of the cell can be avoided. PMID:24957757

High-accuracy phase-field models for brittle fracture based on a new family of degradation functions

NASA Astrophysics Data System (ADS)

Sargado, Juan Michael; Keilegavlen, Eirik; Berre, Inga; Nordbotten, Jan Martin

2018-02-01

Phase-field approaches to fracture based on energy minimization principles have been rapidly gaining popularity in recent years, and are particularly well-suited for simulating crack initiation and growth in complex fracture networks. In the phase-field framework, the surface energy associated with crack formation is calculated by evaluating a functional defined in terms of a scalar order parameter and its gradients. These in turn describe the fractures in a diffuse sense following a prescribed regularization length scale. Imposing stationarity of the total energy leads to a coupled system of partial differential equations that enforce stress equilibrium and govern phase-field evolution. These equations are coupled through an energy degradation function that models the loss of stiffness in the bulk material as it undergoes damage. In the present work, we introduce a new parametric family of degradation functions aimed at increasing the accuracy of phase-field models in predicting critical loads associated with crack nucleation as well as the propagation of existing fractures. An additional goal is the preservation of linear elastic response in the bulk material prior to fracture. Through the analysis of several numerical examples, we demonstrate the superiority of the proposed family of functions to the classical quadratic degradation function that is used most often in the literature.

Applying the Coupled-Cluster Ansatz to Solids and Surfaces in the Thermodynamic Limit

NASA Astrophysics Data System (ADS)

Gruber, Thomas; Liao, Ke; Tsatsoulis, Theodoros; Hummel, Felix; Grüneis, Andreas

2018-04-01

Modern electronic structure theories can predict and simulate a wealth of phenomena in surface science and solid-state physics. In order to allow for a direct comparison with experiment, such ab initio predictions have to be made in the thermodynamic limit, substantially increasing the computational cost of many-electron wave-function theories. Here, we present a method that achieves thermodynamic limit results for solids and surfaces using the "gold standard" coupled cluster ansatz of quantum chemistry with unprecedented efficiency. We study the energy difference between carbon diamond and graphite crystals, adsorption energies of water on h -BN, as well as the cohesive energy of the Ne solid, demonstrating the increased efficiency and accuracy of coupled cluster theory for solids and surfaces.

Adaptive multiconfigurational wave functions.

PubMed

Evangelista, Francesco A

2014-03-28

A method is suggested to build simple multiconfigurational wave functions specified uniquely by an energy cutoff Λ. These are constructed from a model space containing determinants with energy relative to that of the most stable determinant no greater than Λ. The resulting Λ-CI wave function is adaptive, being able to represent both single-reference and multireference electronic states. We also consider a more compact wave function parameterization (Λ+SD-CI), which is based on a small Λ-CI reference and adds a selection of all the singly and doubly excited determinants generated from it. We report two heuristic algorithms to build Λ-CI wave functions. The first is based on an approximate prescreening of the full configuration interaction space, while the second performs a breadth-first search coupled with pruning. The Λ-CI and Λ+SD-CI approaches are used to compute the dissociation curve of N2 and the potential energy curves for the first three singlet states of C2. Special attention is paid to the issue of energy discontinuities caused by changes in the size of the Λ-CI wave function along the potential energy curve. This problem is shown to be solvable by smoothing the matrix elements of the Hamiltonian. Our last example, involving the Cu2O2(2+) core, illustrates an alternative use of the Λ-CI method: as a tool to both estimate the multireference character of a wave function and to create a compact model space to be used in subsequent high-level multireference coupled cluster computations.

Independent control of electron energy and density using a rotating magnetic field in inductively coupled plasmas

NASA Astrophysics Data System (ADS)

Kondo, Takahiro; Ohta, Masayuki; Ito, Tsuyohito; Okada, Shigefumi

2013-09-01

Effects of a rotating magnetic field (RMF) on the electron energy distribution function (EEDF) and on the electron density are investigated with the aim of controlling the radical composition of inductively coupled plasmas. By adjusting the RMF frequency and generation power, the desired electron density and electron energy shift are obtained. Consequently, the amount and fraction of high-energy electrons, which are mostly responsible for direct dissociation processes of raw molecules, will be controlled externally. This controllability, with no electrode exposed to plasma, will enable us to control radical components and their flux during plasma processing.

Construction of diabatic energy surfaces for LiFH with artificial neural networks

NASA Astrophysics Data System (ADS)

Guan, Yafu; Fu, Bina; Zhang, Dong H.

2017-12-01

A new set of diabatic potential energy surfaces (PESs) for LiFH is constructed with artificial neural networks (NNs). The adiabatic PESs of the ground state and the first excited state are directly fitted with NNs. Meanwhile, the adiabatic-to-diabatic transformation (ADT) angles (mixing angles) are obtained by simultaneously fitting energy difference and interstate coupling gradients. No prior assumptions of the functional form of ADT angles are used before fitting, and the ab initio data including energy difference and interstate coupling gradients are well reproduced. Converged dynamical results show remarkable differences between adiabatic and diabatic PESs, which suggests the significance of non-adiabatic processes.

Equation-of-motion coupled-cluster method for doubly ionized states with spin-orbit coupling.

PubMed

Wang, Zhifan; Hu, Shu; Wang, Fan; Guo, Jingwei

2015-04-14

In this work, we report implementation of the equation-of-motion coupled-cluster method for doubly ionized states (EOM-DIP-CC) with spin-orbit coupling (SOC) using a closed-shell reference. Double ionization potentials (DIPs) are calculated in the space spanned by 2h and 3h1p determinants with the EOM-DIP-CC approach at the CC singles and doubles level (CCSD). Time-reversal symmetry together with spatial symmetry is exploited to reduce computational effort. To circumvent the problem of unstable dianion references when diffuse basis functions are included, nuclear charges are scaled. Effect of this stabilization potential on DIPs is estimated based on results from calculations using a small basis set without diffuse basis functions. DIPs and excitation energies of some low-lying states for a series of open-shell atoms and molecules containing heavy elements with two unpaired electrons have been calculated with the EOM-DIP-CCSD approach. Results show that this approach is able to afford a reliable description on SOC splitting. Furthermore, the EOM-DIP-CCSD approach is shown to provide reasonable excitation energies for systems with a dianion reference when diffuse basis functions are not employed.

Equation-of-motion coupled-cluster method for doubly ionized states with spin-orbit coupling

DOE Office of Scientific and Technical Information (OSTI.GOV)

Wang, Zhifan; Hu, Shu; Guo, Jingwei

2015-04-14

In this work, we report implementation of the equation-of-motion coupled-cluster method for doubly ionized states (EOM-DIP-CC) with spin-orbit coupling (SOC) using a closed-shell reference. Double ionization potentials (DIPs) are calculated in the space spanned by 2h and 3h1p determinants with the EOM-DIP-CC approach at the CC singles and doubles level (CCSD). Time-reversal symmetry together with spatial symmetry is exploited to reduce computational effort. To circumvent the problem of unstable dianion references when diffuse basis functions are included, nuclear charges are scaled. Effect of this stabilization potential on DIPs is estimated based on results from calculations using a small basis setmore » without diffuse basis functions. DIPs and excitation energies of some low-lying states for a series of open-shell atoms and molecules containing heavy elements with two unpaired electrons have been calculated with the EOM-DIP-CCSD approach. Results show that this approach is able to afford a reliable description on SOC splitting. Furthermore, the EOM-DIP-CCSD approach is shown to provide reasonable excitation energies for systems with a dianion reference when diffuse basis functions are not employed.« less

Effects of temperature on the ground state of a strongly-coupling magnetic polaron and mean phonon number in RbCl quantum pseudodot

NASA Astrophysics Data System (ADS)

Sun, Yong; Ding, Zhao-Hua; Xiao, Jing-Lin

2016-07-01

On the condition of strong electron-LO phonon coupling in a RbCl quantum pseudodot (QPD), the ground state energy and the mean number of phonons are calculated by using the Pekar variational method and quantum statistical theory. The variations of the ground state energy and the mean number with respect to the temperature and the cyclotron frequency of the magnetic field are studied in detail. We find that the absolute value of the ground state energy increases (decreases) with increasing temperature when the temperature is in the lower (higher) temperature region, and that the mean number increases with increasing temperature. The absolute value of the ground state energy is a decreasing function of the cyclotron frequency of the magnetic field whereas the mean number is an increasing function of it. We find two ways to tune the ground state energy and the mean number: controlling the temperature and controlling the cyclotron frequency of the magnetic field.

On the ground state energy of the delta-function Fermi gas

NASA Astrophysics Data System (ADS)

Tracy, Craig A.; Widom, Harold

2016-10-01

The weak coupling asymptotics to order γ of the ground state energy of the delta-function Fermi gas, derived heuristically in the literature, is here made rigorous. Further asymptotics are in principle computable. The analysis applies to the Gaudin integral equation, a method previously used by one of the authors for the asymptotics of large Toeplitz matrices.

On the ground state energy of the δ-function Bose gas

NASA Astrophysics Data System (ADS)

Tracy, Craig A.; Widom, Harold

2016-07-01

The weak coupling asymptotics, to order {(c/ρ )}2, of the ground state energy of the delta-function Bose gas is derived. Here 2c≥slant 0 is the delta-function potential amplitude and ρ the density of the gas in the thermodynamic limit. The analysis uses the electrostatic interpretation of the Lieb-Liniger integral equation. Dedicated to Professor Tony Guttmann on the occasion of his 70th birthday.

Effects of coupled dark energy on the Milky Way and its satellites

NASA Astrophysics Data System (ADS)

Penzo, Camilla; Macciò, Andrea V.; Baldi, Marco; Casarini, Luciano; Oñorbe, Jose; Dutton, Aaron A.

2016-09-01

We present the first numerical simulations in coupled dark energy cosmologies with high enough resolution to investigate the effects of the coupling on galactic and subgalactic scales. We choose two constant couplings and a time-varying coupling function and we run simulations of three Milky Way-sized haloes (˜1012 M⊙), a lower mass halo (6 × 1011 M⊙) and a dwarf galaxy halo (5 × 109 M⊙). We resolve each halo with several million dark matter particles. On all scales, the coupling causes lower halo concentrations and a reduced number of substructures with respect to Λ cold dark matter (ΛCDM). We show that the reduced concentrations are not due to different formation times. We ascribe them to the extra terms that appear in the equations describing the gravitational dynamics. On the scale of the Milky Way satellites, we show that the lower concentrations can help in reconciling observed and simulated rotation curves, but the coupling values necessary to have a significant difference from ΛCDM are outside the current observational constraints. On the other hand, if other modifications to the standard model allowing a higher coupling (e.g. massive neutrinos) are considered, coupled dark energy can become an interesting scenario to alleviate the small-scale issues of the ΛCDM model.

Exact kinetic energy enables accurate evaluation of weak interactions by the FDE-vdW method.

PubMed

Sinha, Debalina; Pavanello, Michele

2015-08-28

The correlation energy of interaction is an elusive and sought-after interaction between molecular systems. By partitioning the response function of the system into subsystem contributions, the Frozen Density Embedding (FDE)-vdW method provides a computationally amenable nonlocal correlation functional based on the adiabatic connection fluctuation dissipation theorem applied to subsystem density functional theory. In reproducing potential energy surfaces of weakly interacting dimers, we show that FDE-vdW, either employing semilocal or exact nonadditive kinetic energy functionals, is in quantitative agreement with high-accuracy coupled cluster calculations (overall mean unsigned error of 0.5 kcal/mol). When employing the exact kinetic energy (which we term the Kohn-Sham (KS)-vdW method), the binding energies are generally closer to the benchmark, and the energy surfaces are also smoother.

Exact kinetic energy enables accurate evaluation of weak interactions by the FDE-vdW method

DOE Office of Scientific and Technical Information (OSTI.GOV)

Sinha, Debalina; Pavanello, Michele, E-mail: m.pavanello@rutgers.edu

2015-08-28

The correlation energy of interaction is an elusive and sought-after interaction between molecular systems. By partitioning the response function of the system into subsystem contributions, the Frozen Density Embedding (FDE)-vdW method provides a computationally amenable nonlocal correlation functional based on the adiabatic connection fluctuation dissipation theorem applied to subsystem density functional theory. In reproducing potential energy surfaces of weakly interacting dimers, we show that FDE-vdW, either employing semilocal or exact nonadditive kinetic energy functionals, is in quantitative agreement with high-accuracy coupled cluster calculations (overall mean unsigned error of 0.5 kcal/mol). When employing the exact kinetic energy (which we term themore » Kohn-Sham (KS)-vdW method), the binding energies are generally closer to the benchmark, and the energy surfaces are also smoother.« less

An Ab Initio Full Potential Fully Relativistic Study of the (0001) Surface of Double Hexagonal Close Packed Americium*

NASA Astrophysics Data System (ADS)

Gao, Da; Ray, Asok

2007-03-01

The electronic and geometric properties of bulk dhcp Am as well as quantum size effects in the surface energies and the work functions of the dhcp Am (0001) ultra thin films up to seven layers have been examined at nonmagnetic, ferromagnetic, and anti-ferromagnetic configurations via full-potential all-electron density-functional calculations with a mixed APW+lo/LAPW basis. The anti-ferromagnetic state including spin-orbit coupling is found to be the ground state of both bulk and the (0001) surface of dhcp Am with the 5f electrons primarily localized. Our results show that magnetic configurations and spin-orbit coupling play important roles in determining the equilibrium lattice constant, the bulk modulus as well as the localized feature of 5f electrons for dhcp Am. Quantum size effects are found to be more pronounced in work functions than in surface energies. *This work is supported by the Chemical Sciences, Geosciences and Biosciences Division, Office of Basic Energy Sciences, Office of Science, U. S. Department of Energy and the Welch Foundation, Houston, Texas.

Direct observation of methyl rotor and vib-rotor states of S0 toluene: a revised torsional barrier due to torsion-vibration coupling.

PubMed

Gascooke, Jason R; Virgo, Edwina A; Lawrance, Warren D

2015-01-14

We report a two dimensional, laser induced fluorescence study of the lowest 345 cm(-1) region of S0 toluene. Methyl rotor levels of 00 up to m = 6 and of 201 up to m = 4 are observed. The rotor levels of 00 and 201 have quite different energy spacings that are well fit by a model that includes strong torsion-vibration coupling between them. The model requires that the rotor barrier height be revised from -4.84 cm(-1) (methyl hydrogens in a staggered conformation) to +1.57 cm(-1) (eclipsed conformation). However, the 3a2″ state lies below the 3a1″ state as expected for a staggered conformation due to energy shifts associated with the torsion-vibration coupling. It is shown that the rotor wave-functions exhibit little localization at the torsional energy minima. The variation in the m = 0 wavefunction probability distribution with torsional angle is shown to be very similar for the previously accepted negative V6 value and the torsion-vibration coupling model as this coupling shifts the phase of the wavefunction by 30° compared with its phase for V6 alone. The presence of a strong Δυ = ± 1 torsion-vibration coupling involving the lowest frequency vibrational mode provides a potential pathway for rapid intramolecular vibrational energy redistribution at higher energies.

Jahn-Teller effect versus Hund's rule coupling in C60N-

NASA Astrophysics Data System (ADS)

Wehrli, S.; Sigrist, M.

2007-09-01

We propose variational states for the ground state and the low-energy collective rotator excitations in negatively charged C60N- ions (N=1,…,5) . The approach includes the linear electron-phonon coupling and the Coulomb interaction on the same level. The electron-phonon coupling is treated within the effective mode approximation which yields the linear t1u⊗Hg Jahn-Teller problem whereas the Coulomb interaction gives rise to Hund’s rule coupling for N=2,3,4 . The Hamiltonian has accidental SO(3) symmetry which allows an elegant formulation in terms of angular momenta. Trial states are constructed from coherent states and using projection operators onto angular momentum subspaces which results in good variational states for the complete parameter range. The evaluation of the corresponding energies is to a large extent analytical. We use the approach for a detailed analysis of the competition between Jahn-Teller effect and Hund’s rule coupling, which determines the spin state for N=2,3,4 . We calculate the low-spin-high-spin gap for N=2,3,4 as a function of the Hund’s rule coupling constant J . We find that the experimentally measured gaps suggest a coupling constant in the range J=60-80meV . Using a finite value for J , we recalculate the ground state energies of the C60N- ions and find that the Jahn-Teller energy gain is partly counterbalanced by the Hund’s rule coupling. In particular, the ground state energies for N=2,3,4 are almost equal.

Virtual photon emission from a quark-gluon plasma

DOE Office of Scientific and Technical Information (OSTI.GOV)

Suryanarayana, S. V.

We present phenomenological formulas for virtual photon emission rates from a thermalized quark-gluon plasma (QGP) that include bremsstrahlung and annihilation with scattering (AWS) mechanisms along with the Landau-Pomeranchuk-Migdal (LPM) effects. For this purpose we follow the approach of generalized emission functions (GEF) for virtual photon emission, we showed earlier for a fixed temperature and strong coupling constant. In the present work, we extend the LPM calculations for several temperatures and strong coupling strengths, photon energies (q{sub 0}), photon mass (Q{sup 2}), and quark energies (p{sub 0}). We generalize the dynamical scaling variables, x{sub T},x{sub L}, for bremsstrahlung and AWS processesmore » that are now functions of variables p{sub 0},q{sub 0},Q{sup 2},T,{alpha}{sub s}. The GEF introduced earlier, g{sub T}{sup b},g{sub T}{sup a},g{sub L}{sup b},g{sub L}{sup a}, are also generalized for any temperatures and coupling strengths. From this, the imaginary part of the photon polarization tensor as a function of photon mass and energy has been calculated as a one-dimensional integral over these GEF and parton distribution functions in the plasma. By fitting these polarization tensors obtained from GEF method, we obtained a phenomenological formula for virtual photon emission rates as a function of (q{sub 0},Q{sup 2},T,{alpha}{sub s}) that includes bremsstrahlung and AWS mechanisms with LPM effects.« less

Fast semi-analytical method for precise prediction of ion energy distribution functions and sheath electric field in multi-frequency capacitively coupled plasmas

NASA Astrophysics Data System (ADS)

Chen, Wencong; Zhang, Xi; Diao, Dongfeng

2018-05-01

We propose a fast semi-analytical method to predict ion energy distribution functions and sheath electric field in multi-frequency capacitively coupled plasmas, which are difficult to measure in commercial plasma reactors. In the intermediate frequency regime, the ion density within the sheath is strongly modulated by the low-frequency sheath electric field, making the time-independent ion density assumption employed in conventional models invalid. Our results are in a good agreement with experimental measurements and computer simulations. The application of this method will facilitate the understanding of ion–material interaction mechanisms and development of new-generation plasma etching devices.

Manipulating Energy Flow at the Nanoscale by Coupling Plasmons of Metal Nanostructures to Resonant Molecules

NASA Astrophysics Data System (ADS)

Wiederrecht, Gary

2014-03-01

Collective hybrid excitations resulting from the coupling of metal nanostructures with organic molecules present unique opportunities for manipulating light-matter interactions at the nanoscale. In this talk, I discuss recent studies that are examples of the breadth of phenomena that are possible. First, the interactions of coupled plasmonic nanostructures with azobenzene-based polymers are described, in which the spatial features of the plasmonic near-field can be used to manipulate molecular motion. The directional molecular transport that results is shown to be useful for imaging the spatial and polarization features of the optical near-field. The modeling of this effect is described. Second, the coupling of excitonic molecular aggregates to metal nanostructures produces coherent coupling that provides added structure to the optical extinction spectra of metal nanoparticles, thereby by providing a photonic handle with which to manipulate energy flow on an ultrafast timescale. Monitoring the rate of energy flow as a function of photon energy reveals important information about the energy dissipation channels and the structural interactions between molecule and metal. Third, the strongly enhanced optical nonlinearity resulting from coupled plasmonic nanorods is described. The closely spaced nanorod material exhibits nonlocality of the optical response that has an unusually strong nonlinear dependence on incident light intensity. Electromagnetic modeling confirms the nonlocal response of the plasmonic metamaterial. The broader impact of collective hybrid excitations on nanophotonics applications is described. Use of the Center for Nanoscale Materials was supported by the U.S. Department of Energy, Office of Science, Office of Basic Energy Sciences under Contract No. DE-AC02-06CH11357.

A fluidized bed membrane bioelectrochemical reactor for energy-efficient wastewater treatment.

PubMed

Li, Jian; Ge, Zheng; He, Zhen

2014-09-01

A fluidized bed membrane bioelectrochemical reactor (MBER) was investigated using fluidized granular activated carbon (GAC) as a mean of membrane fouling control. During the 150-day operation, the MBER generated electricity with contaminant removal from either synthetic solution or actual wastewater, as a standalone or a coupled system. It was found that fluidized GAC could significantly reduce transmembrane pressure (TMP), although its function as a part of the anode electrode was minor. When the MBER was linked to a regular microbial fuel cell (MFC) for treating a wastewater from a cheese factory, the MFC acted as a major process for energy recovery and contaminant removal, and the coupled system removed more than 90% of chemical oxygen demand and >80% of suspended solids. The analysis showed that the ratio of energy recovery and consumption was slightly larger than one, indicating that the coupled system could be theoretically energy neutral. Copyright © 2014 Elsevier Ltd. All rights reserved.

Synergy of elastic and inelastic energy loss on ion track formation in SrTiO 3

DOE Office of Scientific and Technical Information (OSTI.GOV)

Weber, William J.; Zarkadoula, Eva; Pakarinen, Olli H.

2015-01-12

While the interaction of energetic ions with solids is well known to result in inelastic energy loss to electrons and elastic energy loss to atomic nuclei in the solid, the coupled effects of these energy losses on defect production, nanostructure evolution and phase transformations in ionic and covalently bonded materials are complex and not well understood due to dependencies on electron-electron scattering processes, electron-phonon coupling, localized electronic excitations, diffusivity of charged defects, and solid-state radiolysis. Here we show that a colossal synergy occurs between inelastic energy loss and pre-existing atomic defects created by elastic energy loss in single crystal strontiummore » titanate (SrTiO 3), resulting in the formation of nanometer-sized amorphous tracks, but only in the narrow region with pre-existing defects. These defects locally decrease the electronic and atomic thermal conductivities and increase electron-phonon coupling, which locally increase the intensity of the thermal spike for each ion. This work identifies a major gap in understanding on the role of defects in electronic energy dissipation and electron-phonon coupling; it also provides insights for creating novel interfaces and nanostructures to functionalize thin film structures, including tunable electronic, ionic, magnetic and optical properties.« less

Connection formulas for thermal density functional theory

DOE PAGES

Pribram-Jones, A.; Burke, K.

2016-05-23

We show that the adiabatic connection formula of ground-state density functional theory relates the correlation energy to a coupling-constant integral over a purely potential contribution, and is widely used to understand and improve approximations. The corresponding formula for thermal density functional theory is cast as an integral over temperatures instead, ranging upward from the system's physical temperature. We also show how to relate different correlation components to each other, either in terms of temperature or coupling-constant integrations. Lastly, we illustrate our results on the uniform electron gas.

Estrogen-Related Receptor α (ERRα) and ERRγ Are Essential Coordinators of Cardiac Metabolism and Function

PubMed Central

Wang, Ting; McDonald, Caitlin; Petrenko, Nataliya B.; Leblanc, Mathias; Wang, Tao; Giguere, Vincent; Evans, Ronald M.; Patel, Vickas V.

2015-01-01

Almost all cellular functions are powered by a continuous energy supply derived from cellular metabolism. However, it is little understood how cellular energy production is coordinated with diverse energy-consuming cellular functions. Here, using the cardiac muscle system, we demonstrate that nuclear receptors estrogen-related receptor α (ERRα) and ERRγ are essential transcriptional coordinators of cardiac energy production and consumption. On the one hand, ERRα and ERRγ together are vital for intact cardiomyocyte metabolism by directly controlling expression of genes important for mitochondrial functions and dynamics. On the other hand, ERRα and ERRγ influence major cardiomyocyte energy consumption functions through direct transcriptional regulation of key contraction, calcium homeostasis, and conduction genes. Mice lacking both ERRα and cardiac ERRγ develop severe bradycardia, lethal cardiomyopathy, and heart failure featuring metabolic, contractile, and conduction dysfunctions. These results illustrate that the ERR transcriptional pathway is essential to couple cellular energy metabolism with energy consumption processes in order to maintain normal cardiac function. PMID:25624346

The AMP-activated protein kinase AAK-2 links energy levels and insulin-like signals to lifespan in C. elegans

PubMed Central

Apfeld, Javier; O'Connor, Greg; McDonagh, Tom; DiStefano, Peter S.; Curtis, Rory

2004-01-01

Although limiting energy availability extends lifespan in many organisms, it is not understood how lifespan is coupled to energy levels. We find that the AMP:ATP ratio, a measure of energy levels, increases with age in Caenorhabditis elegans and can be used to predict life expectancy. The C. elegans AMP-activated protein kinase α subunit AAK-2 is activated by AMP and functions to extend lifespan. In addition, either an environmental stressor that increases the AMP:ATP ratio or mutations that lower insulin-like signaling extend lifespan in an aak-2-dependent manner. Thus, AAK-2 is a sensor that couples lifespan to information about energy levels and insulin-like signals. PMID:15574588

Magnetic Exchange Couplings from Semilocal Functionals Evaluated Nonself-Consistently on Hybrid Densities: Insights on Relative Importance of Exchange, Correlation, and Delocalization.

PubMed

Phillips, Jordan J; Peralta, Juan E

2012-09-11

Semilocal functionals generally yield poor magnetic exchange couplings for transition-metal complexes, typically overpredicting in magnitude the experimental values. Here we show that semilocal functionals evaluated nonself-consistently on densities from hybrid functionals can yield magnetic exchange couplings that are greatly improved with respect to their self-consistent semilocal values. Furthermore, when semilocal functionals are evaluated nonself-consistently on densities from a "half-and-half" hybrid, their errors with respect to experimental values can actually be lower than those from self-consistent calculations with standard hybrid functionals such as PBEh or TPSSh. This illustrates that despite their notoriously poor performance for exchange couplings, for many systems semilocal functionals are capable of delivering accurate relative energies for magnetic states provided that their electron delocalization error is corrected. However, while self-consistent calculations with hybrids uniformly improve results for all complexes, evaluating nonself-consistently with semilocal functionals does not give a balanced improvement for both ferro- and antiferromagnetically coupled complexes, indicating that there is more at play with the overestimation problem than simply the delocalization error. Additionally, we show that for some systems the conventional wisdom of choice of exchange functional mattering more than correlation does not hold. This combined with results from the nonself-consistent calculations provide insight on clarifying the relative roles of exchange, correlation, and delocalization in calculating magnetic exchange coupling parameters in Kohn-Sham Density Functional Theory.

Strain coupling of oxygen non-stoichiometry in perovskite thin films

NASA Astrophysics Data System (ADS)

Herklotz, Andreas; Lee, Dongkyu; Guo, Er-Jia; Meyer, Tricia L.; Petrie, Jonathan R.; Lee, Ho Nyung

2017-12-01

The effects of strain and oxygen vacancies on perovskite thin films have been studied in great detail over the past decades and have been treated separately from each other. While epitaxial strain has been realized as a tuning knob to tailor the functional properties of correlated oxides, oxygen vacancies are usually regarded as undesirable and detrimental. In transition metal oxides, oxygen defects strongly modify the properties and functionalities via changes in oxidation states of the transition metals. However, such coupling is not well understood in epitaxial films, but rather deemed as cumbersome or experimental artifact. Only recently it has been recognized that lattice strain and oxygen non-stoichiometry are strongly correlated in a vast number of perovskite systems and that this coupling can be beneficial for information and energy technologies. Recent experimental and theoretical studies have focused on understanding the correlated phenomena between strain and oxygen vacancies for a wide range of perovskite systems. These correlations not only include the direct relationship between elastic strain and the formation energy of oxygen vacancies, but also comprise highly complex interactions such as strain-induced phase transitions due to oxygen vacancy ordering. Therefore, we aim in this review to give a comprehensive overview on the coupling between strain and oxygen vacancies in perovskite oxides and point out the potential applications of the emergent functionalities strongly coupled to oxygen vacancies.

Higher order alchemical derivatives from coupled perturbed self-consistent field theory.

PubMed

Lesiuk, Michał; Balawender, Robert; Zachara, Janusz

2012-01-21

We present an analytical approach to treat higher order derivatives of Hartree-Fock (HF) and Kohn-Sham (KS) density functional theory energy in the Born-Oppenheimer approximation with respect to the nuclear charge distribution (so-called alchemical derivatives). Modified coupled perturbed self-consistent field theory is used to calculate molecular systems response to the applied perturbation. Working equations for the second and the third derivatives of HF/KS energy are derived. Similarly, analytical forms of the first and second derivatives of orbital energies are reported. The second derivative of Kohn-Sham energy and up to the third derivative of Hartree-Fock energy with respect to the nuclear charge distribution were calculated. Some issues of practical calculations, in particular the dependence of the basis set and Becke weighting functions on the perturbation, are considered. For selected series of isoelectronic molecules values of available alchemical derivatives were computed and Taylor series expansion was used to predict energies of the "surrounding" molecules. Predicted values of energies are in unexpectedly good agreement with the ones computed using HF/KS methods. Presented method allows one to predict orbital energies with the error less than 1% or even smaller for valence orbitals. © 2012 American Institute of Physics

Analysis of energy relaxation kinetics for control of the electron energy distributions in capacitively coupled RF discharges

NASA Astrophysics Data System (ADS)

Lee, Jung Yeol; Verboncoeur, John P.; Lee, Hae June

2018-04-01

The transition of electron energy probability functions (EEPFs) through the change of heating mode is an important issue in plasma science. A well-known example is that the increase of gas pressure, which was analyzed in terms of the ratio of the energy relaxation mean free path to the electrode gap distance, changes the EEPF from bi-Maxwellian to Maxwellian or Druyvesteyn. In this study, a new aspect of the temporal decay of kinetic energy during the energy relaxation time is theoretically analyzed and compared with a particle-in-cell Monte Carlo collision simulation of capacitively coupled plasmas. A fully kinetic description of electron transport and collisions shows drastic changes of EEPFs with the variation of the driving frequency due to the heating mode transition.

Hyperfine coupling constants of the nitrogen and phosphorus atoms: A challenge for exact-exchange density-functional and post-Hartree-Fock methods

NASA Astrophysics Data System (ADS)

Kaupp, Martin; Arbuznikov, Alexei V.; Heßelmann, Andreas; Görling, Andreas

2010-05-01

The isotropic hyperfine coupling constants of the free N(S4) and P(S4) atoms have been evaluated with high-level post-Hartree-Fock and density-functional methods. The phosphorus hyperfine coupling presents a significant challenge to both types of methods. With large basis sets, MP2 and coupled-cluster singles and doubles calculations give much too small values for the phosphorus atom. Triple excitations are needed in coupled-cluster calculations to achieve reasonable agreement with experiment. None of the standard density functionals reproduce even the correct sign of this hyperfine coupling. Similarly, the computed hyperfine couplings depend crucially on the self-consistent treatment in exact-exchange density-functional theory within the optimized effective potential (OEP) method. Well-balanced auxiliary and orbital basis sets are needed for basis-expansion exact-exchange-only OEP approaches to come close to Hartree-Fock or numerical OEP data. Results from the localized Hartree-Fock and Krieger-Li-Iafrate approximations deviate notably from exact OEP data in spite of very similar total energies. Of the functionals tested, only full exact-exchange methods augmented by a correlation functional gave at least the correct sign of the P(S4) hyperfine coupling but with too low absolute values. The subtle interplay between the spin-polarization contributions of the different core shells has been analyzed, and the influence of even very small changes in the exchange-correlation potential could be identified.

The Structure and Stability of Bn(+) Clusters

NASA Technical Reports Server (NTRS)

Ricca, Alessandra; Bauschlicher, Charles W., Jr.; Langhoff, Stephen R. (Technical Monitor)

1995-01-01

The geometries of B+n clusters for n less than 14 have been optimized using density functional theory with the B3LYP functional. The most stable structure for each cluster is planar or quasi-planar. The B3LYP fragmentation energies are calibrated using coupled cluster theory. Overall, our corrected fragmentation energies are in reasonable agreement with experiment. Our results are compared with previous theoretical results.

Analysis of Functional Coupling: Mitochondrial Creatine Kinase and Adenine Nucleotide Translocase

PubMed Central

Vendelin, Marko; Lemba, Maris; Saks, Valdur A.

2004-01-01

The mechanism of functional coupling between mitochondrial creatine kinase (MiCK) and adenine nucleotide translocase (ANT) in isolated heart mitochondria is analyzed. Two alternative mechanisms are studied: 1), dynamic compartmentation of ATP and ADP, which assumes the differences in concentrations of the substrates between intermembrane space and surrounding solution due to some diffusion restriction and 2), direct transfer of the substrates between MiCK and ANT. The mathematical models based on these possible mechanisms were composed and simulation results were compared with the available experimental data. The first model, based on a dynamic compartmentation mechanism, was not sufficient to reproduce the measured values of apparent dissociation constants of MiCK reaction coupled to oxidative phosphorylation. The second model, which assumes the direct transfer of substrates between MiCK and ANT, is shown to be in good agreement with experiments—i.e., the second model reproduced the measured constants and the estimated ADP flux, entering mitochondria after the MiCK reaction. This model is thermodynamically consistent, utilizing the free energy profiles of reactions. The analysis revealed the minimal changes in the free energy profile of the MiCK-ANT interaction required to reproduce the experimental data. A possible free energy profile of the coupled MiCK-ANT system is presented. PMID:15240503

Analytical mass formula and nuclear surface properties in the ETF approximation. Part I: symmetric nuclei

NASA Astrophysics Data System (ADS)

Aymard, François; Gulminelli, Francesca; Margueron, Jérôme

2016-08-01

The problem of determination of nuclear surface energy is addressed within the framework of the extended Thomas Fermi (ETF) approximation using Skyrme functionals. We propose an analytical model for the density profiles with variationally determined diffuseness parameters. In this first paper, we consider the case of symmetric nuclei. In this situation, the ETF functional can be exactly integrated, leading to an analytical formula expressing the surface energy as a function of the couplings of the energy functional. The importance of non-local terms is stressed and it is shown that they cannot be deduced simply from the local part of the functional, as it was suggested in previous works.

A full-dimensional potential energy surface and quantum dynamics of inelastic collision process for H2-HF

NASA Astrophysics Data System (ADS)

Yang, Dongzheng; Huang, Jing; Zuo, Junxiang; Hu, Xixi; Xie, Daiqian

2018-05-01

A full-dimensional ab initio potential energy surface for the H2-HF van der Waals complex was constructed by employing the coupled-cluster singles and doubles with noniterative inclusion of connected triples with augmented correlation-consistent polarised valence quadruple-zeta basis set plus bond functions. Using the improved coupled-states approximation including the nearest neighbor Coriolis couplings, we calculated the state-to-state scattering dynamics for pure rotational and ro-vibrational energy transfer processes. For pure rotational energy transfer, our results showed a different dynamical behavior for para-H2 and ortho-H2 in collision with hydrogen fluoride (HF), which is consistent with the previous study. Interestingly, some strong resonant peaks were presented in the cross sections for ro-vibrational energy transfer. In addition, the calculated vibrational-resolved rate constant is in agreement with the experimental results reported by Bott et al. These dynamics data can be further applied to the numerical simulation of HF chemical lasers.

Adaptive multiconfigurational wave functions

DOE Office of Scientific and Technical Information (OSTI.GOV)

Evangelista, Francesco A., E-mail: francesco.evangelista@emory.edu

2014-03-28

A method is suggested to build simple multiconfigurational wave functions specified uniquely by an energy cutoff Λ. These are constructed from a model space containing determinants with energy relative to that of the most stable determinant no greater than Λ. The resulting Λ-CI wave function is adaptive, being able to represent both single-reference and multireference electronic states. We also consider a more compact wave function parameterization (Λ+SD-CI), which is based on a small Λ-CI reference and adds a selection of all the singly and doubly excited determinants generated from it. We report two heuristic algorithms to build Λ-CI wave functions.more » The first is based on an approximate prescreening of the full configuration interaction space, while the second performs a breadth-first search coupled with pruning. The Λ-CI and Λ+SD-CI approaches are used to compute the dissociation curve of N{sub 2} and the potential energy curves for the first three singlet states of C{sub 2}. Special attention is paid to the issue of energy discontinuities caused by changes in the size of the Λ-CI wave function along the potential energy curve. This problem is shown to be solvable by smoothing the matrix elements of the Hamiltonian. Our last example, involving the Cu{sub 2}O{sub 2}{sup 2+} core, illustrates an alternative use of the Λ-CI method: as a tool to both estimate the multireference character of a wave function and to create a compact model space to be used in subsequent high-level multireference coupled cluster computations.« less

Design of multi-energy Helds coupling testing system of vertical axis wind power system

NASA Astrophysics Data System (ADS)

Chen, Q.; Yang, Z. X.; Li, G. S.; Song, L.; Ma, C.

2016-08-01

The conversion efficiency of wind energy is the focus of researches and concerns as one of the renewable energy. The present methods of enhancing the conversion efficiency are mostly improving the wind rotor structure, optimizing the generator parameters and energy storage controller and so on. Because the conversion process involves in energy conversion of multi-energy fields such as wind energy, mechanical energy and electrical energy, the coupling effect between them will influence the overall conversion efficiency. In this paper, using system integration analysis technology, a testing system based on multi-energy field coupling (MEFC) of vertical axis wind power system is proposed. When the maximum efficiency of wind rotor is satisfied, it can match to the generator function parameters according to the output performance of wind rotor. The voltage controller can transform the unstable electric power to the battery on the basis of optimizing the parameters such as charging times, charging voltage. Through the communication connection and regulation of the upper computer system (UCS), it can make the coupling parameters configure to an optimal state, and it improves the overall conversion efficiency. This method can test the whole wind turbine (WT) performance systematically and evaluate the design parameters effectively. It not only provides a testing method for system structure design and parameter optimization of wind rotor, generator and voltage controller, but also provides a new testing method for the whole performance optimization of vertical axis wind energy conversion system (WECS).

Correlational and thermodynamic properties of finite-temperature electron liquids in the hypernetted-chain approximation.

PubMed

Tanaka, Shigenori

2016-12-07

Correlational and thermodynamic properties of homogeneous electron liquids at finite temperatures are theoretically analyzed in terms of dielectric response formalism with the hypernetted-chain (HNC) approximation and its modified version. The static structure factor and the local-field correction to describe the strong Coulomb-coupling effects beyond the random-phase approximation are self-consistently calculated through solution to integral equations in the paramagnetic (spin unpolarized) and ferromagnetic (spin polarized) states. In the ground state with the normalized temperature θ=0, the present HNC scheme well reproduces the exchange-correlation energies obtained by quantum Monte Carlo (QMC) simulations over the whole fluid phase (the coupling constant r s ≤100), i.e., within 1% and 2% deviations from putative best QMC values in the paramagnetic and ferromagnetic states, respectively. As compared with earlier studies based on the Singwi-Tosi-Land-Sjölander and modified convolution approximations, some improvements on the correlation energies and the correlation functions including the compressibility sum rule are found in the intermediate to strong coupling regimes. When applied to the electron fluids at intermediate Fermi degeneracies (θ≈1), the static structure factors calculated in the HNC scheme show good agreements with the results obtained by the path integral Monte Carlo (PIMC) simulation, while a small negative region in the radial distribution function is observed near the origin, which may be associated with a slight overestimation for the exchange-correlation hole in the HNC approximation. The interaction energies are calculated for various combinations of density and temperature parameters ranging from strong to weak degeneracy and from weak to strong coupling, and the HNC values are then parametrized as functions of r s and θ. The HNC exchange-correlation free energies obtained through the coupling-constant integration show reasonable agreements with earlier results including the PIMC-based fitting over the whole fluid region at finite degeneracies in the paramagnetic state. In contrast, a systematic difference between the HNC and PIMC results is observed in the ferromagnetic state, which suggests a necessity of further studies on the exchange-correlation free energies from both aspects of analytical theory and simulation.

Predictions for boson-jet observables and fragmentation function ratios from a hybrid strong/weak coupling model for jet quenching

DOE PAGES

Casalderrey-Solana, Jorge; Gulhan, Doga Can; Milhano, José Guilherme; ...

2016-03-09

We have previously introduced a hybrid strong/weak coupling model for jet quenching in heavy ion collisions in which we describe the production and fragmentation of jets at weak coupling, using Pythia, and describe the rate at which each parton in the jet shower loses energy as it propagates through the strongly coupled plasma, dE/dx, using an expression computed holographically at strong coupling. The model has a single free parameter that we fit to a single experimental measurement. We then confront our model with experimental data on many other jet observables, focusing in this paper on boson-jet observables, finding that itmore » provides a good description of present jet data. Next, we provide the predictions of our hybrid model for many measurements to come, including those for inclusive jet, dijet, photon-jet and Z-jet observables in heavy ion collisions with energy √s = 5 : 02 ATeV coming soon at the LHC. As the statistical uncertainties on near-future measurements of photon-jet observables are expected to be much smaller than those in present data, with about an order of magnitude more photon-jet events expected, predictions for these observables are particularly important. We find that most of our pre- and post-dictions do not depend sensitively on the form we choose for the rate of energy loss dE/dx of the partons in the shower. This gives our predictions considerable robustness. To better discriminate between possible forms for the rate of energy loss, though, we must turn to intrajet observables. Here, we focus on ratios of fragmentation functions. Finally, we close with a suggestion for a particular ratio, between the fragmentation functions of inclusive and associated jets with the same kinematics in the same collisions, which is particularly sensitive to the x- and E-dependence of dE/dx, and hence may be used to learn which mechanism of parton energy loss best describes the quenching of jets.« less

Thermally activated switching at long time scales in exchange-coupled magnetic grains

NASA Astrophysics Data System (ADS)

Almudallal, Ahmad M.; Mercer, J. I.; Whitehead, J. P.; Plumer, M. L.; van Ek, J.; Fal, T. J.

2015-10-01

Rate coefficients of the Arrhenius-Néel form are calculated for thermally activated magnetic moment reversal for dual layer exchange-coupled composite (ECC) media based on the Langer formalism and are applied to study the sweep rate dependence of M H hysteresis loops as a function of the exchange coupling I between the layers. The individual grains are modeled as two exchange-coupled Stoner-Wohlfarth particles from which the minimum energy paths connecting the minimum energy states are calculated using a variant of the string method and the energy barriers and attempt frequencies calculated as a function of the applied field. The resultant rate equations describing the evolution of an ensemble of noninteracting ECC grains are then integrated numerically in an applied field with constant sweep rate R =-d H /d t and the magnetization calculated as a function of the applied field H . M H hysteresis loops are presented for a range of values I for sweep rates 105Oe /s ≤R ≤1010Oe /s and a figure of merit that quantifies the advantages of ECC media is proposed. M H hysteresis loops are also calculated based on the stochastic Landau-Lifshitz-Gilbert equations for 108Oe /s ≤R ≤1010Oe /s and are shown to be in good agreement with those obtained from the direct integration of rate equations. The results are also used to examine the accuracy of certain approximate models that reduce the complexity associated with the Langer-based formalism and which provide some useful insight into the reversal process and its dependence on the coupling strength and sweep rate. Of particular interest is the clustering of minimum energy states that are separated by relatively low-energy barriers into "metastates." It is shown that while approximating the reversal process in terms of "metastates" results in little loss of accuracy, it can reduce the run time of a kinetic Monte Carlo (KMC) simulation of the magnetic decay of an ensemble of dual layer ECC media by 2 -3 orders of magnitude. The essentially exact results presented in this work for two coupled grains are analogous to the Stoner-Wohlfarth model of a single grain and serve as an important precursor to KMC-based simulation studies on systems of interacting dual layer ECC media.

Quantifying Environmental Effects on the Decay of Hole Transfer Couplings in Biosystems.

PubMed

Ramos, Pablo; Pavanello, Michele

2014-06-10

In the past two decades, many research groups worldwide have tried to understand and categorize simple regimes in the charge transfer of such biological systems as DNA. Theoretically speaking, the lack of exact theories for electron-nuclear dynamics on one side and poor quality of the parameters needed by model Hamiltonians and nonadiabatic dynamics alike (such as couplings and site energies) on the other are the two main difficulties for an appropriate description of the charge transfer phenomena. In this work, we present an application of a previously benchmarked and linear-scaling subsystem density functional theory (DFT) method for the calculation of couplings, site energies, and superexchange decay factors (β) of several biological donor-acceptor dyads, as well as double stranded DNA oligomers composed of up to five base pairs. The calculations are all-electron and provide a clear view of the role of the environment on superexchange couplings in DNA-they follow experimental trends and confirm previous semiempirical calculations. The subsystem DFT method is proven to be an excellent tool for long-range, bridge-mediated coupling and site energy calculations of embedded molecular systems.

Oscillations above the barrier in the fusion of 28Si + 28Si

DOE PAGES

Montagnoli, G.; Stefanini, A.M.; Esbensen, H.; ...

2015-05-13

Fusion cross sections of 28Si+ 28Si have been measured in a range above the barrier with a very small energy step (Delta E lab=0.5 MeV). Regular oscillations have been observed, best evidenced in the first derivative of the energy-weighted excitation function. For the first time, quite different behaviors (the appearance of oscillations and the trend of sub-barrier cross sections) have been reproduced within the same theoretical frame, i.e., the coupled-channel model using the shallow M3Y+repulsion potential. The calculations suggest that channel couplings play an important role in the appearance of the oscillations, and that the simple relation between a peakmore » in the derivative of the energy-weighted cross section and the height of a centrifugal barrier is lost, and so is the interpretation of the second derivative of the excitation function as a barrier distribution for this system, at energies above the Coulomb barrier.« less

Using Density Functional Theory (DFT) for the Calculation of Atomization Energies

NASA Technical Reports Server (NTRS)

Bauschlicher, Charles W., Jr.; Partridge, Harry; Langhoff, Stephen R. (Technical Monitor)

1995-01-01

The calculation of atomization energies using density functional theory (DFT), using the B3LYP hybrid functional, is reported. The sensitivity of the atomization energy to basis set is studied and compared with the coupled cluster singles and doubles approach with a perturbational estimate of the triples (CCSD(T)). Merging the B3LYP results with the G2(MP2) approach is also considered. It is found that replacing the geometry optimization and calculation of the zero-point energy by the analogous quantities computed using the B3LYP approach reduces the maximum error in the G2(MP2) approach. In addition to the 55 G2 atomization energies, some results for transition metal containing systems will also be presented.

Cosmic acceleration from matter-curvature coupling

NASA Astrophysics Data System (ADS)

Zaregonbadi, Raziyeh; Farhoudi, Mehrdad

2016-10-01

We consider f( {R,T} ) modified theory of gravity in which, in general, the gravitational Lagrangian is given by an arbitrary function of the Ricci scalar and the trace of the energy-momentum tensor. We indicate that in this type of the theory, the coupling energy-momentum tensor is not conserved. However, we mainly focus on a particular model that matter is minimally coupled to the geometry in the metric formalism and wherein, its coupling energy-momentum tensor is also conserved. We obtain the corresponding Raychaudhuri dynamical equation that presents the evolution of the kinematic quantities. Then for the chosen model, we derive the behavior of the deceleration parameter, and show that the coupling term can lead to an acceleration phase after the matter dominated phase. On the other hand, the curvature of the universe corresponds with the deviation from parallelism in the geodesic motion. Thus, we also scrutinize the motion of the free test particles on their geodesics, and derive the geodesic deviation equation in this modified theory to study the accelerating universe within the spatially flat FLRW background. Actually, this equation gives the relative accelerations of adjacent particles as a measurable physical quantity, and provides an elegant tool to investigate the timelike and the null structures of spacetime geometries. Then, through the null deviation vector, we find the observer area-distance as a function of the redshift for the chosen model, and compare the results with the corresponding results obtained in the literature.

The fundamental role of quantized vibrations in coherent light harvesting by cryptophyte algae

NASA Astrophysics Data System (ADS)

Kolli, Avinash; O'Reilly, Edward J.; Scholes, Gregory D.; Olaya-Castro, Alexandra

2012-11-01

The influence of fast vibrations on energy transfer and conversion in natural molecular aggregates is an issue of central interest. This article shows the important role of high-energy quantized vibrations and their non-equilibrium dynamics for energy transfer in photosynthetic systems with highly localized excitonic states. We consider the cryptophyte antennae protein phycoerythrin 545 and show that coupling to quantized vibrations, which are quasi-resonant with excitonic transitions is fundamental for biological function as it generates non-cascaded transport with rapid and wider spatial distribution of excitation energy. Our work also indicates that the non-equilibrium dynamics of such vibrations can manifest itself in ultrafast beating of both excitonic populations and coherences at room temperature, with time scales in agreement with those reported in experiments. Moreover, we show that mechanisms supporting coherent excitonic dynamics assist coupling to selected modes that channel energy to preferential sites in the complex. We therefore argue that, in the presence of strong coupling between electronic excitations and quantized vibrations, a concrete and important advantage of quantum coherent dynamics is precisely to tune resonances that promote fast and effective energy distribution.

Non-expanded dispersion and induction energies, and damping functions, for molecular interactions with application to HF-He

NASA Astrophysics Data System (ADS)

Knowles, Peter J.; Meath, William J.

The evaluation of second order non-expanded dispersion and induction energies, and the associated damping functions, for interactions involving molecules is discussed with emphasis placed on using the time-dependent coupled Hartree-Fock method. Results are given for the HF-He interaction for all individual partial wave non-expanded dispersion and induction energies varying asymptotically for large R through O(R-8) and O(R-10) respectively and for most of the individual dispersion energies varying as R-9 and R-10. They are used to illustrate various features of charge overlap effects and the damping functions for molecular interactions, which are considerably more complicated than for atom-atom interactions.

Casimir Effect in Hemisphere Capped Tubes

NASA Astrophysics Data System (ADS)

Bezerra de Mello, E. R.; Saharian, A. A.

2016-02-01

In this paper we investigate the vacuum densities for a massive scalar field with general curvature coupling in background of a (2 + 1)-dimensional spacetime corresponding to a cylindrical tube with a hemispherical cap. A complete set of mode functions is constructed and the positive-frequency Wightman function is evaluated for both the cylindrical and hemispherical subspaces. On the base of this, the vacuum expectation values of the field squared and energy-momentum tensor are investigated. The mean field squared and the normal stress are finite on the boundary separating two subspaces, whereas the energy density and the parallel stress diverge as the inverse power of the distance from the boundary. For a conformally coupled field, the vacuum energy density is negative on the cylindrical part of the space. On the hemisphere, it is negative near the top and positive close to the boundary. In the case of minimal coupling the energy density on the cup is negative. On the tube it is positive near the boundary and negative at large distances. Though the geometries of the subspaces are different, the Casimir pressures on the separate sides of the boundary are equal and the net Casimir force vanishes. The results obtained may be applied to capped carbon nanotubes described by an effective field theory in the long-wavelength approximation.

Ab initio density functional theory investigation of electronic properties of semiconducting single-walled carbon nanotube bundles

NASA Astrophysics Data System (ADS)

Moradian, Rostam; Behzad, Somayeh; Azadi, Sam

2008-09-01

By using ab initio density functional theory we investigated the structural and electronic properties of semiconducting (7, 0), (8, 0) and (10, 0) carbon nanotube bundles. The energetic and electronic evolutions of nanotubes in the bundling process are also studied. The effects of inter-tube coupling on the electronic dispersions of semiconducting carbon nanotube bundles are demonstrated. Our results show that the inter-tube coupling decreases the energy gap in semiconducting nanotubes. We found that bundles of (7, 0) and (8, 0) carbon nanotubes have metallic feature, while (10, 0) bundle is a semiconductor with an energy gap of 0.22 eV. To clarify our results the band structures of isolated and bundled nanotubes are compared.

An a 0 resonance in strongly coupled π η , K K ¯ scattering from lattice QCD

DOE PAGES

Dudek, Jozef J.; Edwards, Robert G.; Wilson, David J.

2016-05-11

Here, we present the first calculation of coupled-channel meson-meson scattering in the isospinmore » $=1$, $G$-parity negative sector, with channels $$\\pi \\eta$$, $$K\\overline{K}$$ and $$\\pi \\eta'$$, in a first-principles approach to QCD. From the discrete spectrum of eigenstates in three volumes extracted from lattice QCD correlation functions we determine the energy dependence of the $S$-matrix, and find that the $S$-wave features a prominent cusp-like structure in $$\\pi \\eta \\to \\pi \\eta$$ close to $$K\\overline{K}$$ threshold coupled with a rapid turn on of amplitudes leading to the $$K\\overline{K}$$ final-state. This behavior is traced to an $$a_0(980)$$-like resonance, strongly coupled to both $$\\pi \\eta$$ and $$K\\overline{K}$$, which is identified with a pole in the complex energy plane, appearing on only a single unphysical Riemann sheet. Consideration of $D$-wave scattering suggests a narrow tensor resonance at higher energy.« less

An a 0 resonance in strongly coupled π η , K K ¯ scattering from lattice QCD

DOE Office of Scientific and Technical Information (OSTI.GOV)

Dudek, Jozef J.; Edwards, Robert G.; Wilson, David J.

Here, we present the first calculation of coupled-channel meson-meson scattering in the isospinmore » $=1$, $G$-parity negative sector, with channels $$\\pi \\eta$$, $$K\\overline{K}$$ and $$\\pi \\eta'$$, in a first-principles approach to QCD. From the discrete spectrum of eigenstates in three volumes extracted from lattice QCD correlation functions we determine the energy dependence of the $S$-matrix, and find that the $S$-wave features a prominent cusp-like structure in $$\\pi \\eta \\to \\pi \\eta$$ close to $$K\\overline{K}$$ threshold coupled with a rapid turn on of amplitudes leading to the $$K\\overline{K}$$ final-state. This behavior is traced to an $$a_0(980)$$-like resonance, strongly coupled to both $$\\pi \\eta$$ and $$K\\overline{K}$$, which is identified with a pole in the complex energy plane, appearing on only a single unphysical Riemann sheet. Consideration of $D$-wave scattering suggests a narrow tensor resonance at higher energy.« less

Entanglement entropy flow and the Ward identity.

PubMed

Rosenhaus, Vladimir; Smolkin, Michael

2014-12-31

We derive differential equations for the flow of entanglement entropy as a function of the metric and the couplings of the theory. The variation of the universal part of entanglement entropy under a local Weyl transformation is related to the variation under a local change in the couplings. We show that this relation is, in fact, equivalent to the trace Ward identity. As a concrete application of our formalism, we express the entanglement entropy for massive free fields as a two-point function of the energy-momentum tensor.

DOE Office of Scientific and Technical Information (OSTI.GOV)

Pribram-Jones, A.; Burke, K.

We show that the adiabatic connection formula of ground-state density functional theory relates the correlation energy to a coupling-constant integral over a purely potential contribution, and is widely used to understand and improve approximations. The corresponding formula for thermal density functional theory is cast as an integral over temperatures instead, ranging upward from the system's physical temperature. We also show how to relate different correlation components to each other, either in terms of temperature or coupling-constant integrations. Lastly, we illustrate our results on the uniform electron gas.

An Ab Initio Study of CuCO

NASA Technical Reports Server (NTRS)

Bauschlicher, Charles W., Jr.

1994-01-01

Modified coupled-pair functional (MCPF) calculations and coupled cluster singles and doubles calculations, which include a perturbational estimate of the connected triples [CCSD(T)], yield a bent structure for CuCO, thus, supporting the prediction of a nonlinear structure based on density functional (DF) calculations. Our best estimate for the binding energy is 4.9 +/- 1.4 kcal/mol; this is in better agreement with experiment (6.0 +/- 1.2 kcal/mol) than the DF approach which yields a value (19.6 kcal/mol) significantly larger than experiment.

Coupled-cluster Green's function: Analysis of properties originating in the exponential parametrization of the ground-state wave function

DOE Office of Scientific and Technical Information (OSTI.GOV)

Peng, Bo; Kowalski, Karol

In this paper we derive basic properties of the Green’s function matrix elements stemming from the exponential coupled cluster (CC) parametrization of the ground-state wave function. We demon- strate that all intermediates used to express retarded (or equivalently, ionized) part of the Green’s function in the ω-representation can be expressed through connected diagrams only. Similar proper- ties are also shared by the first order ω-derivatives of the retarded part of the CC Green’s function. This property can be extended to any order ω-derivatives of the Green’s function. Through the Dyson equation of CC Green’s function, the derivatives of corresponding CCmore » self-energy can be evaluated analytically. In analogy to the CC Green’s function, the corresponding CC self-energy is expressed in terms of connected diagrams only. Moreover, the ionized part of the CC Green’s func- tion satisfies the non-homogeneous linear system of ordinary differential equations, whose solution may be represented in the exponential form. Our analysis can be easily generalized to the advanced part of the CC Green’s function.« less

DOE Office of Scientific and Technical Information (OSTI.GOV)

Wang, Weizhou, E-mail: wzw@lynu.edu.cn, E-mail: ybw@gzu.edu.cn; Zhang, Yu; Sun, Tao

High-level coupled cluster singles, doubles, and perturbative triples [CCSD(T)] computations with up to the aug-cc-pVQZ basis set (1924 basis functions) and various extrapolations toward the complete basis set (CBS) limit are presented for the sandwich, T-shaped, and parallel-displaced benzene⋯naphthalene complex. Using the CCSD(T)/CBS interaction energies as a benchmark, the performance of some newly developed wave function and density functional theory methods has been evaluated. The best performing methods were found to be the dispersion-corrected PBE0 functional (PBE0-D3) and spin-component scaled zeroth-order symmetry-adapted perturbation theory (SCS-SAPT0). The success of SCS-SAPT0 is very encouraging because it provides one method for energy componentmore » analysis of π-stacked complexes with 200 atoms or more. Most newly developed methods do, however, overestimate the interaction energies. The results of energy component analysis show that interaction energies are overestimated mainly due to the overestimation of dispersion energy.« less

Experimental observation of electron bounce resonance through electron energy distribution measurement in a finite size inductively coupled plasma

DOE Office of Scientific and Technical Information (OSTI.GOV)

Gu, Seuli; Kang, Hyun-Ju; Kim, Yu-Sin

2016-06-15

The electron bounce resonance was experimentally investigated in a low pressure planar inductively coupled plasma. The electron energy probability functions (EEPFs) were measured at different chamber heights and the energy diffusion coefficients were calculated by the kinetic model. It is found that the EEPFs begin to flatten at the first electron bounce resonance condition, and the plateau shifts to a higher electron energy as the chamber height increases. The plateau which indicates strong electron heating corresponds not only to the electron bounce resonance condition but also to the peaks of the first component of the energy diffusion coefficients. As amore » result, the plateau formation in the EEPFs is mainly due to the electron bounce resonance in a finite inductive discharge.« less

Unified picture of strong-coupling stochastic thermodynamics and time reversals

NASA Astrophysics Data System (ADS)

Aurell, Erik

2018-04-01

Strong-coupling statistical thermodynamics is formulated as the Hamiltonian dynamics of an observed system interacting with another unobserved system (a bath). It is shown that the entropy production functional of stochastic thermodynamics, defined as the log ratio of forward and backward system path probabilities, is in a one-to-one relation with the log ratios of the joint initial conditions of the system and the bath. A version of strong-coupling statistical thermodynamics where the system-bath interaction vanishes at the beginning and at the end of a process is, as is also weak-coupling stochastic thermodynamics, related to the bath initially in equilibrium by itself. The heat is then the change of bath energy over the process, and it is discussed when this heat is a functional of the system history alone. The version of strong-coupling statistical thermodynamics introduced by Seifert and Jarzynski is related to the bath initially in conditional equilibrium with respect to the system. This leads to heat as another functional of the system history which needs to be determined by thermodynamic integration. The log ratio of forward and backward system path probabilities in a stochastic process is finally related to log ratios of the initial conditions of a combined system and bath. It is shown that the entropy production formulas of stochastic processes under a general class of time reversals are given by the differences of bath energies in a larger underlying Hamiltonian system. The paper highlights the centrality of time reversal in stochastic thermodynamics, also in the case of strong coupling.

Palladium-catalyzed C-H functionalization of acyldiazomethane and tandem cross-coupling reactions.

PubMed

Ye, Fei; Qu, Shuanglin; Zhou, Lei; Peng, Cheng; Wang, Chengpeng; Cheng, Jiajia; Hossain, Mohammad Lokman; Liu, Yizhou; Zhang, Yan; Wang, Zhi-Xiang; Wang, Jianbo

2015-04-08

Palladium-catalyzed C-H functionalization of acyldiazomethanes with aryl iodides has been developed. This reaction is featured by the retention of the diazo functionality in the transformation, thus constituting a novel method for the introduction of diazo functionality to organic molecules. Consistent with the experimental results, the density functional theory (DFT) calculation indicates that the formation of Pd-carbene species in the catalytic cycle through dinitrogen extrusion from the palladium ethyl diazoacetate (Pd-EDA) complex is less favorable. The reaction instead proceeds through Ag2CO3 assisted deprotonation and subsequently reductive elimination to afford the products with diazo functionality remained. This C-H functionalization transformation can be further combined with the recently evolved palladium-catalyzed cross-coupling reaction of diazo compounds with aryl iodides to develop a tandem coupling process for the synthesis of α,α-diaryl esters. DFT calculation supports the involvement of Pd-carbene as reactive intermediate in the catalytic cycle, which goes through facile carbene migratory insertion with a low energy barrier (3.8 kcal/mol).

The Effects of Hydrogen-Like Impurity and Temperature on State Energies and Transition Frequency of Strong-Coupling Bound Polaron in an Asymmetric Gaussian Potential Quantum Well

NASA Astrophysics Data System (ADS)

Xiao, Jing-lin

2018-02-01

In the present work, we study the ground state energy, the first excited state energy and the transition frequency (TF) between the two states of the strong-coupling impurity bound polaron in an asymmetric Gaussian potential quantum well (AGPQW) by using the variational method of the Pekar type. By employing quantum statistics theory, the temperature effect on the state energies (SEs) and the TF are also calculated with a hydrogen-like impurity at the coordinate origin of the AGPQW. According to the obtained results, we found that the SEs and the TF are increasing functions of the temperature, whereas they are decreasing ones of the Coulombic impurity potential.

Analytic study of the effect of dark energy-dark matter interaction on the growth of structures

DOE Office of Scientific and Technical Information (OSTI.GOV)

Marcondes, Rafael J.F.; Landim, Ricardo C.G.; Costa, André A.

2016-12-01

Large-scale structure has been shown as a promising cosmic probe for distinguishing and constraining dark energy models. Using the growth index parametrization, we obtain an analytic formula for the growth rate of structures in a coupled dark energy model in which the exchange of energy-momentum is proportional to the dark energy density. We find that the evolution of f σ{sub 8} can be determined analytically once we know the coupling, the dark energy equation of state, the present value of the dark energy density parameter and the current mean amplitude of dark matter fluctuations. After correcting the growth function formore » the correspondence with the velocity field through the continuity equation in the interacting model, we use our analytic result to compare the model's predictions with large-scale structure observations.« less

Closed-form solutions of the Wheeler-DeWitt equation in a scalar-vector field cosmological model by Lie symmetries

NASA Astrophysics Data System (ADS)

Paliathanasis, Andronikos; Vakili, Babak

2016-01-01

We apply as selection rule to determine the unknown functions of a cosmological model the existence of Lie point symmetries for the Wheeler-DeWitt equation of quantum gravity. Our cosmological setting consists of a flat Friedmann-Robertson-Walker metric having the scale factor a( t), a scalar field with potential function V(φ ) minimally coupled to gravity and a vector field of its kinetic energy is coupled with the scalar field by a coupling function f(φ ). Then, the Lie symmetries of this dynamical system are investigated by utilizing the behavior of the corresponding minisuperspace under the infinitesimal generator of the desired symmetries. It is shown that by applying the Lie symmetry condition the form of the coupling function and also the scalar field potential function may be explicitly determined so that we are able to solve the Wheeler-DeWitt equation. Finally, we show how we can use the Lie symmetries in order to construct conservation laws and exact solutions for the field equations.

Analytic computation of energy derivatives - Relationships among partial derivatives of a variationally determined function

NASA Technical Reports Server (NTRS)

King, H. F.; Komornicki, A.

1986-01-01

Formulas are presented relating Taylor series expansion coefficients of three functions of several variables, the energy of the trial wave function (W), the energy computed using the optimized variational wave function (E), and the response function (lambda), under certain conditions. Partial derivatives of lambda are obtained through solution of a recursive system of linear equations, and solution through order n yields derivatives of E through order 2n + 1, extending Puley's application of Wigner's 2n + 1 rule to partial derivatives in couple perturbation theory. An examination of numerical accuracy shows that the usual two-term second derivative formula is less stable than an alternative four-term formula, and that previous claims that energy derivatives are stationary properties of the wave function are fallacious. The results have application to quantum theoretical methods for the computation of derivative properties such as infrared frequencies and intensities.

Effect of Silane Coupling Agent on the Creep Behavior and Mechanical Properties of Carbon Fibers/Acrylonitrile Butadiene Rubber Composites.

PubMed

Choi, Woong-Ki; Park, Gil-Young; Kim, Byoung-Shuk; Seo, Min-Kang

2018-09-01

In this study, we investigated the effect of the silane coupling agent on the relationship between the surface free energy of carbon fibers (CFs) and the mechanical strength of CFs/acrylonitrile butadiene rubber (NBR) composites. Moreover, the creep behavior of the CF/NBR composites at surface energetic point of view were studied. The specific component of the surface free energy of the carbon fibers was found to increase upon grafting of the silane coupling agent, resulting in an increase in the tensile strength of the CF/NBR composites. On the other hand, the compressive creep strength was found to follow a slightly different trend. These results indicate the possible formation of a complex interpenetrating polymer network depending on the molecular size of the organic functional groups of the silane coupling agent.

Using a biased qubit to probe complex systems

NASA Astrophysics Data System (ADS)

Pollock, Felix A.; Checińska, Agata; Pascazio, Saverio; Modi, Kavan

2016-09-01

Complex mesoscopic systems play increasingly important roles in modern science, from understanding biological functions at the molecular level to designing solid-state information processing devices. The operation of these systems typically depends on their energetic structure, yet probing their energy landscape can be extremely challenging; they have many degrees of freedom, which may be hard to isolate and measure independently. Here, we show that a qubit (a two-level quantum system) with a biased energy splitting can directly probe the spectral properties of a complex system, without knowledge of how they couple. Our work is based on the completely positive and trace-preserving map formalism, which treats any unknown dynamics as a "black-box" process. This black box contains information about the system with which the probe interacts, which we access by measuring the survival probability of the initial state of the probe as function of the energy splitting and the process time. Fourier transforming the results yields the energy spectrum of the complex system. Without making assumptions about the strength or form of its coupling, our probe could determine aspects of a complex molecule's energy landscape as well as, in many cases, test for coherent superposition of its energy eigenstates.

Magnetic coupling at rare earth ferromagnet/transition metal ferromagnet interfaces: A comprehensive study of Gd/Ni.

PubMed

Higgs, T D C; Bonetti, S; Ohldag, H; Banerjee, N; Wang, X L; Rosenberg, A J; Cai, Z; Zhao, J H; Moler, K A; Robinson, J W A

2016-07-22

Thin film magnetic heterostructures with competing interfacial coupling and Zeeman energy provide a fertile ground to study phase transition between different equilibrium states as a function of external magnetic field and temperature. A rare-earth (RE)/transition metal (TM) ferromagnetic multilayer is a classic example where the magnetic state is determined by a competition between the Zeeman energy and antiferromagnetic interfacial exchange coupling energy. Technologically, such structures offer the possibility to engineer the macroscopic magnetic response by tuning the microscopic interactions between the layers. We have performed an exhaustive study of nickel/gadolinium as a model system for understanding RE/TM multilayers using the element-specific measurement technique x-ray magnetic circular dichroism, and determined the full magnetic state diagrams as a function of temperature and magnetic layer thickness. We compare our results to a modified Stoner-Wohlfarth-based model and provide evidence of a thickness-dependent transition to a magnetic fan state which is critical in understanding magnetoresistance effects in RE/TM systems. The results provide important insight for spintronics and superconducting spintronics where engineering tunable magnetic inhomogeneity is key for certain applications.

Magnetic coupling at rare earth ferromagnet/transition metal ferromagnet interfaces: A comprehensive study of Gd/Ni

DOE PAGES

Higgs, T. D. C.; Bonetti, S.; Ohldag, H.; ...

2016-07-22

Thin film magnetic heterostructures with competing interfacial coupling and Zeeman energy provide a fertile ground to study phase transition between different equilibrium states as a function of external magnetic field and temperature. A rare-earth (RE)/transition metal (TM) ferromagnetic multilayer is a classic example where the magnetic state is determined by a competition between the Zeeman energy and antiferromagnetic interfacial exchange coupling energy. Technologically, such structures offer the possibility to engineer the macroscopic magnetic response by tuning the microscopic interactions between the layers. We have performed an exhaustive study of nickel/gadolinium as a model system for understanding RE/TM multilayers using themore » element-specific measurement technique x-ray magnetic circular dichroism, and determined the full magnetic state diagrams as a function of temperature and magnetic layer thickness. We compare our results to a modified Stoner-Wohlfarth-based model and provide evidence of a thickness-dependent transition to a magnetic fan state which is critical in understanding magnetoresistance effects in RE/TM systems. In conclusion, the results provide important insight for spintronics and superconducting spintronics where engineering tunable magnetic inhomogeneity is key for certain applications.« less

Magnetic coupling at rare earth ferromagnet/transition metal ferromagnet interfaces: A comprehensive study of Gd/Ni

NASA Astrophysics Data System (ADS)

Higgs, T. D. C.; Bonetti, S.; Ohldag, H.; Banerjee, N.; Wang, X. L.; Rosenberg, A. J.; Cai, Z.; Zhao, J. H.; Moler, K. A.; Robinson, J. W. A.

2016-07-01

Thin film magnetic heterostructures with competing interfacial coupling and Zeeman energy provide a fertile ground to study phase transition between different equilibrium states as a function of external magnetic field and temperature. A rare-earth (RE)/transition metal (TM) ferromagnetic multilayer is a classic example where the magnetic state is determined by a competition between the Zeeman energy and antiferromagnetic interfacial exchange coupling energy. Technologically, such structures offer the possibility to engineer the macroscopic magnetic response by tuning the microscopic interactions between the layers. We have performed an exhaustive study of nickel/gadolinium as a model system for understanding RE/TM multilayers using the element-specific measurement technique x-ray magnetic circular dichroism, and determined the full magnetic state diagrams as a function of temperature and magnetic layer thickness. We compare our results to a modified Stoner-Wohlfarth-based model and provide evidence of a thickness-dependent transition to a magnetic fan state which is critical in understanding magnetoresistance effects in RE/TM systems. The results provide important insight for spintronics and superconducting spintronics where engineering tunable magnetic inhomogeneity is key for certain applications.

High-pressure pair distribution function (PDF) measurement using high-energy focused x-ray beam

DOE Office of Scientific and Technical Information (OSTI.GOV)

Hong, Xinguo, E-mail: xhong@bnl.gov; Weidner, Donald J.; Ehm, Lars

In this paper, we report recent development of the high-pressure pair distribution function (HP-PDF) measurement technique using a focused high-energy X-ray beam coupled with a diamond anvil cell (DAC). The focusing optics consist of a sagittally bent Laue monochromator and Kirkpatrick-Baez (K–B) mirrors. This combination provides a clean high-energy X-ray beam suitable for HP-PDF research. Demonstration of the HP-PDF technique for nanocrystalline platinum under quasi-hydrostatic condition above 30 GPa is presented.

Functions of a new photoreceptor membrane. [energy conversion via halobacteria rhodopsin changes

NASA Technical Reports Server (NTRS)

Oesterhelt, D.; Stoeckenius, W.

1973-01-01

In the investigation of light responses on halobacteria phototaxis; ATP synthesis; and changes in O2 consumption, purple membrane biosynthesis, and proton translocation were found. The last three effects are discussed, which suggest that the purple membrane may function as an energy-coupling membrane for light. It is also suggested that purple membrane, through cyclic light-induced conformational changes of its bacteriorhodopsin, directly converts absorbed light energy into a proton gradient and presumably also an electric potential difference across the membrane analogous to observations in other prokaryotic cells, mitochondria, and chloroplasts.

Response function and linearity for high energy γ-rays in large volume LaBr3:Ce detectors

NASA Astrophysics Data System (ADS)

Gosta, G.; Blasi, N.; Camera, F.; Million, B.; Giaz, A.; Wieland, O.; Rossi, F. M.; Utsunomiya, H.; Ari-izumi, T.; Takenaka, D.; Filipescu, D.; Gheorghe, I.

2018-01-01

The response function to high energy γ-rays of two large volume LaBr3:Ce crystals (3.5"x8") and the linearity of the coupled PMT's were investigated at the NewSUBARU facility, where γ-rays in the energy range 6-38 MeV were produced and sent into the detectors. Monte Carlo simulations were performed to reproduce the experimental spectra. The photopeak and interaction efficiencies were also evaluated both in case of a collimated beam and an isotropic source.

Effects of inter-tube coupling on the electro-optical properties of silicon carbide nanotube bundles studied by density functional theory

NASA Astrophysics Data System (ADS)

Behzad, Somayeh

2015-09-01

The electronic and optical properties of bundled armchair and zigzag silicon carbide nanotubes (SiCNTs) are investigated by using density functional theory. The effects of inter-tube coupling on the electronic dispersions of SiCNT bundles are demonstrated. It was found that the band structure of (6, 0) SiCNT bundle shows metallic feature. The calculated dielectric functions of the armchair and zigzag bundles are similar to that of the isolated tubes, except for the appearance of broadened peaks, small shifts of peak positions about 0.1 eV and increasing of peak intensities. For (6, 0) SiCNT with smaller radius, by considering interband and interaband transitions, the band structure coupling causes an extra peak at low energies.

Moderate Geomagnetic Storms: Interplanetary Origins and Coupling Functions (ISEE3 Data)

NASA Technical Reports Server (NTRS)

Mendes, Odim, Jr.; Gonzalez, W. D.; Gonzalez, A. L. C.; Pinto, O., Jr.; Tsurutani, B. T.

1996-01-01

Geomagnetic storms are related to the ring current intensification, which is driven by energy injection primarily during energetic solar wind-magnetosphere coupling due to reconnection at the magnetopause. This work identified the interplanetary origins of moderate geomagnetic storms (-100nT is less or equal to Dst(sub peak) is less than or equal to -50 nT) and analyzed the coupling processes during the storm main phase at solar maximum (1978-1979).

Imaginary parts of coupled electron and phonon propagators

NASA Astrophysics Data System (ADS)

Schwartzman, K.; Lawrence, W. E.

1988-01-01

Quasiparticle and phonon damping rates due to the electron-phonon and Coulomb interactions are obtained directly from the self-energy formalism of strong-coupling theory. This accounts for all processes involving phonon or quasiparticle decay into a single particle-hole pair, or quasiparticle decay by emission or absorption of a single real phonon. The two quasiparticle decay modes are treated on a common footing, without ad hoc separation, by accounting fully for the dynamics of the phonon propagator and the Coulomb vertex-the latter by expansion of the four-point Coulomb vertex function. The results are shown to be expressible in terms of only the physical (i.e., fully renormalized) energies and coupling constants, and are written in terms of spectral functions such as α2F(ω) and its generalizations. Expansion of these in powers of a phonon linewidth parameter distinguishes (in lowest orders) between quasiparticle decay modes involving real and virtual phonons. However, the simplest prescription for calculating decay rates involves an effective scattering amplitude in which this distinction is not made.

Neurophysiological, metabolic and cellular compartments that drive neurovascular coupling and neuroimaging signals

PubMed Central

Moreno, Andrea; Jego, Pierrick; de la Cruz, Feliberto; Canals, Santiago

2013-01-01

Complete understanding of the mechanisms that coordinate work and energy supply of the brain, the so called neurovascular coupling, is fundamental to interpreting brain energetics and their influence on neuronal coding strategies, but also to interpreting signals obtained from brain imaging techniques such as functional magnetic resonance imaging. Interactions between neuronal activity and cerebral blood flow regulation are largely compartmentalized. First, there exists a functional compartmentalization in which glutamatergic peri-synaptic activity and its electrophysiological events occur in close proximity to vascular responses. Second, the metabolic processes that fuel peri-synaptic activity are partially segregated between glycolytic and oxidative compartments. Finally, there is cellular segregation between astrocytic and neuronal compartments, which has potentially important implications on neurovascular coupling. Experimental data is progressively showing a tight interaction between the products of energy consumption and neurotransmission-driven signaling molecules that regulate blood flow. Here, we review some of these issues in light of recent findings with special attention to the neuron-glia interplay on the generation of neuroimaging signals. PMID:23543907

Bridging single and multireference coupled cluster theories with universal state selective formalism

DOE Office of Scientific and Technical Information (OSTI.GOV)

Bhaskaran-Nair, Kiran; Kowalski, Karol

2013-05-28

The universal state selective (USS) multireference approach is used to construct new energy functionals which offers a unique possibility of bridging single and multireference coupled cluster theories (SR/MRCC). These functionals, which can be used to develop iterative and non-iterative approaches, utilize a special form of the trial wavefunctions, which assure additive separability (or size-consistency) of the USS energies in the non-interacting subsystem limit. When the USS formalism is combined with approximate SRCC theories, the resulting formalism can be viewed as a size-consistent version of the method of moments of coupled cluster equations (MMCC) employing a MRCC trial wavefunction. Special casesmore » of the USS formulations, which utilize single reference state specific CC (V.V. Ivanov, D.I. Lyakh, L. Adamowicz, Phys. Chem. Chem. Phys. 11, 2355 (2009)) and tailored CC (T. Kinoshita, O. Hino, R.J. Bartlett, J. Chem. Phys. 123, 074106 (2005)) expansions are also discussed.« less

Molecular properties via a subsystem density functional theory formulation: a common framework for electronic embedding.

PubMed

Höfener, Sebastian; Gomes, André Severo Pereira; Visscher, Lucas

2012-01-28

In this article, we present a consistent derivation of a density functional theory (DFT) based embedding method which encompasses wave-function theory-in-DFT (WFT-in-DFT) and the DFT-based subsystem formulation of response theory (DFT-in-DFT) by Neugebauer [J. Neugebauer, J. Chem. Phys. 131, 084104 (2009)] as special cases. This formulation, which is based on the time-averaged quasi-energy formalism, makes use of the variation Lagrangian techniques to allow the use of non-variational (in particular: coupled cluster) wave-function-based methods. We show how, in the time-independent limit, we naturally obtain expressions for the ground-state DFT-in-DFT and WFT-in-DFT embedding via a local potential. We furthermore provide working equations for the special case in which coupled cluster theory is used to obtain the density and excitation energies of the active subsystem. A sample application is given to demonstrate the method. © 2012 American Institute of Physics

Band structures in coupled-cluster singles-and-doubles Green's function (GFCCSD)

NASA Astrophysics Data System (ADS)

Furukawa, Yoritaka; Kosugi, Taichi; Nishi, Hirofumi; Matsushita, Yu-ichiro

2018-05-01

We demonstrate that the coupled-cluster singles-and-doubles Green's function (GFCCSD) method is a powerful and prominent tool drawing the electronic band structures and the total energies, which many theoretical techniques struggle to reproduce. We have calculated single-electron energy spectra via the GFCCSD method for various kinds of systems, ranging from ionic to covalent and van der Waals, for the first time: the one-dimensional LiH chain, one-dimensional C chain, and one-dimensional Be chain. We have found that the bandgap becomes narrower than in HF due to the correlation effect. We also show that the band structures obtained from the GFCCSD method include both quasiparticle and satellite peaks successfully. Besides, taking one-dimensional LiH as an example, we discuss the validity of restricting the active space to suppress the computational cost of the GFCCSD method. We show that the calculated results without bands that do not contribute to the chemical bonds are in good agreement with full-band calculations. With the GFCCSD method, we can calculate the total energies and spectral functions for periodic systems in an explicitly correlated manner.

Equilibrium fluctuation relations for voltage coupling in membrane proteins.

PubMed

Kim, Ilsoo; Warshel, Arieh

2015-11-01

A general theoretical framework is developed to account for the effects of an external potential on the energetics of membrane proteins. The framework is based on the free energy relation between two (forward/backward) probability densities, which was recently generalized to non-equilibrium processes, culminating in the work-fluctuation theorem. Starting from the probability densities of the conformational states along the "voltage coupling" reaction coordinate, we investigate several interconnected free energy relations between these two conformational states, considering voltage activation of ion channels. The free energy difference between the two conformational states at zero (depolarization) membrane potential (i.e., known as the chemical component of free energy change in ion channels) is shown to be equivalent to the free energy difference between the two "equilibrium" (resting and activated) conformational states along the one-dimensional voltage couplin reaction coordinate. Furthermore, the requirement that the application of linear response approximation to the free energy functionals of voltage coupling should satisfy the general free energy relations, yields a novel closed-form expression for the gating charge in terms of other basic properties of ion channels. This connection is familiar in statistical mechanics, known as the equilibrium fluctuation-response relation. The theory is illustrated by considering the coupling of a unit charge to the external voltage in the two sites near the surface of membrane, representing the activated and resting states. This is done using a coarse-graining (CG) model of membrane proteins, which includes the membrane, the electrolytes and the electrodes. The CG model yields Marcus-type voltage dependent free energy parabolas for the response of the electrostatic environment (electrolytes etc.) to the transition from the initial to the final configuratinal states, leading to equilibrium free energy difference and free energy barrier that follow the trend of the equilibrium fluctuation relation and the Marcus theory of electron transfer. These energetics also allow for a direct estimation of the voltage dependence of channel activation (Q-V curve), offering a quantitative rationale for a correlation between the voltage dependence parabolas and the Q-V curve, upon site-directed mutagenesis or drug binding. Taken together, by introducing the voltage coupling as the energy gap reaction coordinate, our framework brings new perspectives to the thermodynamic models of voltage activation in voltage-sensitive membrane proteins, offering an a framework for a better understating of the structure-function correlations of voltage gating in ion channels as well as electrogenic phenomena in ion pumps and transporters. Significantly, this formulation also provides a powerful bridge between the CG model of voltage coupling and the conventional macroscopic treatments. Copyright © 2015 Elsevier B.V. All rights reserved.

Angular-momentum couplings in ultra-long-range giant dipole molecules

NASA Astrophysics Data System (ADS)

Stielow, Thomas; Scheel, Stefan; Kurz, Markus

2018-02-01

In this article we extend the theory of ultra-long-range giant dipole molecules, formed by an atom in a giant dipole state and a ground-state alkali-metal atom, by angular-momentum couplings known from recent works on Rydberg molecules. In addition to s -wave scattering, the next higher order of p -wave scattering in the Fermi pseudopotential describing the binding mechanism is considered. Furthermore, the singlet and triplet channels of the scattering interaction as well as angular-momentum couplings such as hyperfine interaction and Zeeman interactions are included. Within the framework of Born-Oppenheimer theory, potential energy surfaces are calculated in both first-order perturbation theory and exact diagonalization. Besides the known pure triplet states, mixed-spin character states are obtained, opening up a whole new landscape of molecular potentials. We determine exact binding energies and wave functions of the nuclear rotational and vibrational motion numerically from the various potential energy surfaces.

Modeling of capacitor charging dynamics in an energy harvesting system considering accurate electromechanical coupling effects

NASA Astrophysics Data System (ADS)

Bagheri, Shahriar; Wu, Nan; Filizadeh, Shaahin

2018-06-01

This paper presents an iterative numerical method that accurately models an energy harvesting system charging a capacitor with piezoelectric patches. The constitutive relations of piezoelectric materials connected with an external charging circuit with a diode bridge and capacitors lead to the electromechanical coupling effect and the difficulty of deriving accurate transient mechanical response, as well as the charging progress. The proposed model is built upon the Euler-Bernoulli beam theory and takes into account the electromechanical coupling effects as well as the dynamic process of charging an external storage capacitor. The model is validated through experimental tests on a cantilever beam coated with piezoelectric patches. Several parametric studies are performed and the functionality of the model is verified. The efficiency of power harvesting system can be predicted and tuned considering variations in different design parameters. Such a model can be utilized to design robust and optimal energy harvesting system.

Resonance coupling in plasmonic nanomatryoshka homo- and heterodimers

DOE Office of Scientific and Technical Information (OSTI.GOV)

Ahmadivand, Arash, E-mail: aahma011@fiu.edu; Sinha, Raju; Pala, Nezih

Here, we examine the electromagnetic (EM) energy coupling and hybridization of plasmon resonances between closely spaced concentric nanoshells known as “nanomatryoshka” (NM) units in symmetric and antisymmetric compositions using the Finite Difference Time Domain (FDTD) analysis. Utilizing plasmon hybridization model, we calculated the energy level diagrams and verified that, in the symmetric dimer (in-phase mode in a homodimer), plasmonic bonding modes are dominant and tunable within the considered bandwidth. In contrast, in the antisymmetric dimer (out-of-phase mode in a heterodimer), due to the lack of the geometrical symmetry, new antibonding modes appear in the extinction profile, and this condition givesmore » rise to repeal of dipolar field coupling. We also studied the extinction spectra and positions of the antibonding and bonding modes excited due to the energy coupling between silver and gold NM units in a heterodimer structure. Our analysis suggest abnormal shifts in the higher energy modes. We propose a method to analyze the behavior of multilayer concentric nanoshell particles in an antisymmetric orientation employing full dielectric function calculations and the Drude model based on interband transitions in metallic components. This study provides a method to predict the behavior of the higher energy plasmon resonant modes in entirely antisymmetric structures such as compositional heterodimers.« less

A cellular perspective on brain energy metabolism and functional imaging.

PubMed

Magistretti, Pierre J; Allaman, Igor

2015-05-20

The energy demands of the brain are high: they account for at least 20% of the body's energy consumption. Evolutionary studies indicate that the emergence of higher cognitive functions in humans is associated with an increased glucose utilization and expression of energy metabolism genes. Functional brain imaging techniques such as fMRI and PET, which are widely used in human neuroscience studies, detect signals that monitor energy delivery and use in register with neuronal activity. Recent technological advances in metabolic studies with cellular resolution have afforded decisive insights into the understanding of the cellular and molecular bases of the coupling between neuronal activity and energy metabolism and point at a key role of neuron-astrocyte metabolic interactions. This article reviews some of the most salient features emerging from recent studies and aims at providing an integration of brain energy metabolism across resolution scales. Copyright © 2015 Elsevier Inc. All rights reserved.

Closed Loop Adaptive Refinement of Dynamical Models for Complex Chemical Reactions

DTIC Science & Technology

2008-06-26

rotational energy Erot , bond length, or bond angle of the products, the corresponding RS-HDMR component functions, cf. eq. (??), can be constructed from a...rotational energy ∆ Erot , and (3) the H2O vibrational energy ∆Evib. The usually strong Coriolis coupling, for example, between H2O rotational and...averaged vibrational energy) is usually considered after the collision. On the other hand, the corresponding internal energy Eint = Evib+ Erot will remain

A Bayesian Framework for Coupled Estimation of Key Unknown Parameters of Land Water and Energy Balance Equations

NASA Astrophysics Data System (ADS)

Farhadi, L.; Abdolghafoorian, A.

2015-12-01

The land surface is a key component of climate system. It controls the partitioning of available energy at the surface between sensible and latent heat, and partitioning of available water between evaporation and runoff. Water and energy cycle are intrinsically coupled through evaporation, which represents a heat exchange as latent heat flux. Accurate estimation of fluxes of heat and moisture are of significant importance in many fields such as hydrology, climatology and meteorology. In this study we develop and apply a Bayesian framework for estimating the key unknown parameters of terrestrial water and energy balance equations (i.e. moisture and heat diffusion) and their uncertainty in land surface models. These equations are coupled through flux of evaporation. The estimation system is based on the adjoint method for solving a least-squares optimization problem. The cost function consists of aggregated errors on state (i.e. moisture and temperature) with respect to observation and parameters estimation with respect to prior values over the entire assimilation period. This cost function is minimized with respect to parameters to identify models of sensible heat, latent heat/evaporation and drainage and runoff. Inverse of Hessian of the cost function is an approximation of the posterior uncertainty of parameter estimates. Uncertainty of estimated fluxes is estimated by propagating the uncertainty for linear and nonlinear function of key parameters through the method of First Order Second Moment (FOSM). Uncertainty analysis is used in this method to guide the formulation of a well-posed estimation problem. Accuracy of the method is assessed at point scale using surface energy and water fluxes generated by the Simultaneous Heat and Water (SHAW) model at the selected AmeriFlux stations. This method can be applied to diverse climates and land surface conditions with different spatial scales, using remotely sensed measurements of surface moisture and temperature states

Many-body effects and ultraviolet renormalization in three-dimensional Dirac materials

NASA Astrophysics Data System (ADS)

Throckmorton, Robert E.; Hofmann, Johannes; Barnes, Edwin; Das Sarma, S.

2015-09-01

We develop a theory for electron-electron interaction-induced many-body effects in three-dimensional Weyl or Dirac semimetals, including interaction corrections to the polarizability, electron self-energy, and vertex function, up to second order in the effective fine-structure constant of the Dirac material. These results are used to derive the higher-order ultraviolet renormalization of the Fermi velocity, effective coupling, and quasiparticle residue, revealing that the corrections to the renormalization group flows of both the velocity and coupling counteract the leading-order tendencies of velocity enhancement and coupling suppression at low energies. This in turn leads to the emergence of a critical coupling above which the interaction strength grows with decreasing energy scale. In addition, we identify a range of coupling strengths below the critical point in which the Fermi velocity varies nonmonotonically as the low-energy, noninteracting fixed point is approached. Furthermore, we find that while the higher-order correction to the flow of the coupling is generally small compared to the leading order, the corresponding correction to the velocity flow carries an additional factor of the Dirac cone flavor number (the multiplicity of electron species, e.g. ground-state valley degeneracy arising from the band structure) relative to the leading-order result. Thus, for materials with a larger multiplicity, the regime of velocity nonmonotonicity is reached for modest values of the coupling strength. This is in stark contrast to an approach based on a large-N expansion or the random phase approximation (RPA), where higher-order corrections are strongly suppressed for larger values of the Dirac cone multiplicity. This suggests that perturbation theory in the coupling constant (i.e., the loop expansion) and the RPA/large-N expansion are complementary in the sense that they are applicable in different parameter regimes of the theory. We show how our results for the ultraviolet renormalization of quasiparticle properties can be tested experimentally through measurements of quantities such as the optical conductivity or dielectric function (with carrier density or temperature acting as the scale being varied to induce the running coupling). Although experiments typically access the finite-density regime, we show that our zero-density results still capture clear many-body signatures that should be visible at higher temperatures even in real systems with disorder and finite doping.

Searching for dark matter-dark energy interactions: Going beyond the conformal case

NASA Astrophysics Data System (ADS)

van de Bruck, Carsten; Mifsud, Jurgen

2018-01-01

We consider several cosmological models which allow for nongravitational direct couplings between dark matter and dark energy. The distinguishing cosmological features of these couplings can be probed by current cosmological observations, thus enabling us to place constraints on these specific interactions which are composed of the conformal and disformal coupling functions. We perform a global analysis in order to independently constrain the conformal, disformal, and mixed interactions between dark matter and dark energy by combining current data from: Planck observations of the cosmic microwave background radiation anisotropies, a combination of measurements of baryon acoustic oscillations, a supernova type Ia sample, a compilation of Hubble parameter measurements estimated from the cosmic chronometers approach, direct measurements of the expansion rate of the Universe today, and a compilation of growth of structure measurements. We find that in these coupled dark-energy models, the influence of the local value of the Hubble constant does not significantly alter the inferred constraints when we consider joint analyses that include all cosmological probes. Moreover, the parameter constraints are remarkably improved with the inclusion of the growth of structure data set measurements. We find no compelling evidence for an interaction within the dark sector of the Universe.

On the efficiency and reversibility of active ligand transport induced by alternating rectangular electric pulses.

PubMed Central

Chen, Y; Tsong, T Y

1994-01-01

The stationary-state kinetic properties of a simplified two-state electro-conformational coupling model (ECC) in the presence of alternating rectangular electric potential pulses are derived analytically. Analytic expressions for the transport flux, the rate of electric energy dissipation, and the efficiency of the transducing system are obtained as a function of the amplitude and frequency of the oscillation. These formulas clarify some fundamental concept of the ECC model and are directly applicable to the interpretation and design of experiments. Based on these formulas, the reversibility and the degree of coupling of the system can be studied quantitatively. It is found that the oscillation-induced free energy transduction is reversible and tight-coupled only when the amplitude of the oscillating electric field is infinitely large. In general, the coupling is not tight when the amplitude of the electric field is finite. Furthermore, depending on the kinetic parameters of the model, there may exist a "critical" electric field amplitude, below which free energy transduction is not reversible. That is, energy may be transduced from the electric to the chemical, but not from the chemical to the electric. PMID:8075348

Highly efficient hybrid energy generator: coupled organic photovoltaic device and randomly oriented electrospun poly(vinylidene fluoride) nanofiber.

PubMed

Park, Boongik; Lee, Kihwan; Park, Jongjin; Kim, Jongmin; Kim, Ohyun

2013-03-01

A hybrid architecture consisting of an inverted organic photovoltaic device and a randomly-oriented electrospun PVDF piezoelectric device was fabricated as a highly-efficient energy generator. It uses the inverted photovoltaic device with coupled electrospun PVDF nanofibers as tandem structure to convert solar and mechanical vibrations energy to electricity simultaneously or individually. The power conversion efficiency of the photovoltaic device was also significantly improved up to 4.72% by optimized processes such as intrinsic ZnO, MoO3 and active layer. A simple electrospinning method with the two electrode technique was adopted to achieve a high voltage of - 300 mV in PVDF piezoelectric fibers. Highly-efficient HEG using voltage adder circuit provides the conceptual possibility of realizing multi-functional energy generator whenever and wherever various energy sources are available.

Observation of collisionless heating of low energy electrons in low pressure inductively coupled argon plasmas

NASA Astrophysics Data System (ADS)

Lee, Min-Hyong; Lee, Hyo-Chang; Chung, Chin-Wook

2008-12-01

Collisionless heating of low energy electrons was observed in low pressure argon rf-biased inductively coupled plasmas (ICPs) by measurement of the electron energy distribution function (EEDF). When only capacitive power (bias) was supplied, the EEDF in the discharge was a bi-Maxwellian distribution with two electron groups. It was found that the low energy electrons were heated up significantly even with a little inductive power (<20 W) even when the discharge was in E mode. Due to the low gas pressure and low temperature of low energy electrons (close to the energy of the Ramsauer minimum), the collisional heating of low energy electrons appears to be negligible. Therefore, this effective heating of the low energy electrons showed a direct experimental evidence of the collisionless heating by inductive field. The significant heating of low energy electrons in E mode indicates that collisionless heating in the skin layer is an important electron heating mechanism of low pressure ICP even when the discharge is in E mode.

The importance of benthic-pelagic coupling for marine ecosystem functioning in a changing world.

PubMed

Griffiths, Jennifer R; Kadin, Martina; Nascimento, Francisco J A; Tamelander, Tobias; Törnroos, Anna; Bonaglia, Stefano; Bonsdorff, Erik; Brüchert, Volker; Gårdmark, Anna; Järnström, Marie; Kotta, Jonne; Lindegren, Martin; Nordström, Marie C; Norkko, Alf; Olsson, Jens; Weigel, Benjamin; Žydelis, Ramunas; Blenckner, Thorsten; Niiranen, Susa; Winder, Monika

2017-06-01

Benthic-pelagic coupling is manifested as the exchange of energy, mass, or nutrients between benthic and pelagic habitats. It plays a prominent role in aquatic ecosystems, and it is crucial to functions from nutrient cycling to energy transfer in food webs. Coastal and estuarine ecosystem structure and function are strongly affected by anthropogenic pressures; however, there are large gaps in our understanding of the responses of inorganic nutrient and organic matter fluxes between benthic habitats and the water column. We illustrate the varied nature of physical and biological benthic-pelagic coupling processes and their potential sensitivity to three anthropogenic pressures - climate change, nutrient loading, and fishing - using the Baltic Sea as a case study and summarize current knowledge on the exchange of inorganic nutrients and organic material between habitats. Traditionally measured benthic-pelagic coupling processes (e.g., nutrient exchange and sedimentation of organic material) are to some extent quantifiable, but the magnitude and variability of biological processes are rarely assessed, preventing quantitative comparisons. Changing oxygen conditions will continue to have widespread effects on the processes that govern inorganic and organic matter exchange among habitats while climate change and nutrient load reductions may have large effects on organic matter sedimentation. Many biological processes (predation, bioturbation) are expected to be sensitive to anthropogenic drivers, but the outcomes for ecosystem function are largely unknown. We emphasize how improved empirical and experimental understanding of benthic-pelagic coupling processes and their variability are necessary to inform models that can quantify the feedbacks among processes and ecosystem responses to a changing world. © 2017 The Authors. Global Change Biology Published by John Wiley & Sons Ltd.

The competition of particle-vibration coupling and tensor interaction in spherical nuclei

NASA Astrophysics Data System (ADS)

Afanasjev, Anatoli; Litvinova, Elena

2014-09-01

The search for missing terms in the energy density functionals (EDF) is one of the leading directions in the development of nuclear density functional theory (DFT). Tensor force is one of possible candidates. However, despite extensive studies the questions about its effective strength and unambiguous signals still remain open. One of the main experimental benchmarks for the studies of tensor interaction is provided by the data on the single-particle states in the N = 82 and Z = 50 isotopes. The energy splittings of the proton h11 / 2 and g7 / 2 states in the Z = 50 isotopes and neutron 1i13 / 2 and 1h9 / 2 states in the N = 82 isotones are used in the definition of tensor force in the Skyrme DFT. However, in experiment these states are not ``mean-field'' states because of coupling with vibrations. Employing relativistic particle-vibration coupling (PVC) model we show that many features of these splittings can be reproduced when PVC is taken into account. This suggests the competition of PVC and tensor interaction and that tensor interaction should be weaker as compared with previous estimates. The search for missing terms in the energy density functionals (EDF) is one of the leading directions in the development of nuclear density functional theory (DFT). Tensor force is one of possible candidates. However, despite extensive studies the questions about its effective strength and unambiguous signals still remain open. One of the main experimental benchmarks for the studies of tensor interaction is provided by the data on the single-particle states in the N = 82 and Z = 50 isotopes. The energy splittings of the proton h11 / 2 and g7 / 2 states in the Z = 50 isotopes and neutron 1i13 / 2 and 1h9 / 2 states in the N = 82 isotones are used in the definition of tensor force in the Skyrme DFT. However, in experiment these states are not ``mean-field'' states because of coupling with vibrations. Employing relativistic particle-vibration coupling (PVC) model we show that many features of these splittings can be reproduced when PVC is taken into account. This suggests the competition of PVC and tensor interaction and that tensor interaction should be weaker as compared with previous estimates. This work has been supported by the U.S. Department of Energy under the Grant DE-FG02-07ER41459 and National Science Foundation Award PHY-1204486.

Equivalence of the AdS-metric and the QCD running coupling

NASA Astrophysics Data System (ADS)

Pirner, H. J.; Galow, B.

2009-08-01

We use the functional form of the QCD running coupling to modify the conformal metric in AdS/CFT mapping the fifth-dimensional z-coordinate to the energy scale in the four-dimensional QCD. The resulting type-0 string theory in five dimensions is solved with the Nambu-Goto action giving good agreement with the Coulombic and confinement QQbar potential.

Constraint on the second functional derivative of the exchange-correlation energy

NASA Astrophysics Data System (ADS)

Joubert, D. P.

2012-09-01

Using the density functional adiabatic connection approach for an N-electron system it is shown that ? γ is the coupling constant that scales the electron-electron interaction strength. For the non-interacting Kohn-Sham Hamiltonian γ = 0 and for the fully interacting system γ = 1. ? is the Hartree plus exchange-correlation energy while f 0(r) and fγ(r) are the Fukui functions of the non-interacting and interacting systems, respectively. This identity can serve to test the internal self-consistency or quality of approximate functionals. The quality of some popular approximate exchange and correlation functionals are tested for a simple model system.

Coupled-Sturmian and perturbative treatments of electron transfer and ionization in high-energy p-He+ collisions

NASA Astrophysics Data System (ADS)

Winter, Thomas G.; Alston, Steven G.

1992-02-01

Cross sections have been determined for electron transfer and ionization in collisions between protons and He+ ions at proton energies from several hundred kilo-electron-volts to 2 MeV. A coupled-Sturmian approach is taken, extending the work of Winter [Phys. Rev. A 35, 3799 (1987)] and Stodden et al. [Phys. Rev. A 41, 1281 (1990)] to high energies where perturbative approaches are expected to be valid. An explicit connection is made with the first-order Born approximation for ionization and the impulse version of the distorted, strong-potential Born approximation for electron transfer. The capture cross section is shown to be affected by the presence of target basis functions of positive energy near v2/2, corresponding to the Thomas mechanism.

Whole-cell patch clamp recording of voltage-sensitive Ca²+ channel currents: heterologous expression systems and dissociated brain neurons.

PubMed

Hainsworth, Atticus H; Randall, Andrew D; Stefani, Alessandro

2005-01-01

Voltage-sensitive Ca(2+) channels (VSCC) play a central role in an extensive array of physiological processes. Their importance in cellular function arises from their ability both to sense membrane voltage and to conduct Ca(2+) ions, two facets that couple membrane excitability to a key intracellular second messenger. Through this relationship, activation of VSCCs is tightly coupled to the gamut of cellular functions dependent on intracellular Ca(2+), including muscle contraction, energy metabolism, gene expression, and exocytotic/endocytotic cycling.

T -matrix approach to quark-gluon plasma

NASA Astrophysics Data System (ADS)

Liu, Shuai Y. F.; Rapp, Ralf

2018-03-01

A self-consistent thermodynamic T -matrix approach is deployed to study the microscopic properties of the quark-gluon plasma (QGP), encompassing both light- and heavy-parton degrees of freedom in a unified framework. The starting point is a relativistic effective Hamiltonian with a universal color force. The input in-medium potential is quantitatively constrained by computing the heavy-quark (HQ) free energy from the static T -matrix and fitting it to pertinent lattice-QCD (lQCD) data. The corresponding T -matrix is then applied to compute the equation of state (EoS) of the QGP in a two-particle irreducible formalism, including the full off-shell properties of the selfconsistent single-parton spectral functions and their two-body interaction. In particular, the skeleton diagram functional is fully resummed to account for emerging bound and scattering states as the critical temperature is approached from above. We find that the solution satisfying three sets of lQCD data (EoS, HQ free energy, and quarkonium correlator ratios) is not unique. As limiting cases we discuss a weakly coupled solution, which features color potentials close to the free energy, relatively sharp quasiparticle spectral functions and weak hadronic resonances near Tc, and a strongly coupled solution with a strong color potential (much larger than the free energy), resulting in broad nonquasiparticle parton spectral functions and strong hadronic resonance states which dominate the EoS when approaching Tc.

Investigation of phonon transport and thermal boundary conductance at the interface of functionalized SWCNT and poly (ether-ketone)

DOE Office of Scientific and Technical Information (OSTI.GOV)

Huang, Haoxiang; Kumar, Satish, E-mail: satish.kumar@me.gatech.edu; Chen, Liang

2016-09-07

Carbon nanostructures such as carbon nanotube (CNT), graphene, and carbon fibers can be used as fillers in amorphous polymers to improve their thermal properties. In this study, the effect of covalent bonding of CNT with poly(ether ketone) (PEK) on interfacial thermal interactions is investigated using non-equilibrium molecular dynamics simulations. The number of covalent bonds between (20, 20) CNT and PEK is varied in the range of 0–80 (0%–6.25%), and the thermal boundary conductance is computed. The analysis reveals that covalent functionalization of CNT atoms can enhance the thermal boundary conductance by an order of magnitude compared to the non-functionalized CNT-PEKmore » interface at a high degree of CNT functionalization. Besides strengthening the thermal coupling, covalent functionalization is also shown to modify the phonon spectra of CNT. The transient spectral energy analysis shows that the crosslinks cause faster energy exchange from CNT to PEK in different frequency bands. The oxygen atom of hydroxyl group of PEK contributes energy transfer in the low frequency band, while aromatic and carbonyl carbon atoms play a more significant role in high frequency bands. In addition, by analyzing the relaxation time of the spectral temperature of different frequency bands of CNT, it is revealed that with increasing number of bonds, both lower frequency vibrational modes and higher frequency modes efficiently couple across the CNT-PEK interface and contribute in thermal energy transfer from CNT to the matrix.« less

Kansas Department of Transportation enterprise energy and carbon accounting and utility usage research phase 2B : improving energy and fuel efficiencies in KDOT operations.

DOT National Transportation Integrated Search

2014-01-01

Reducing the environmental impact of facilities and operations has become an important function for many organizations. In many : cases, such as utility and fuel use, reducing these impacts can also be coupled to financial savings. The Kansas Departm...

Solar wind energy input during prolonged, intense northward interplanetary magnetic fields: A new coupling function

NASA Astrophysics Data System (ADS)

Du, A. M.; Tsurutani, B. T.; Sun, W.

2011-12-01

Sudden energy release (ER) events in the midnight sector auroral zone during intense (B > 10 nT), long-duration (T > 3 h), northward (N = Bz > 0 nT) IMF magnetic clouds (MCs) during solar cycle 23 (SC23) have been examined in detail. The MCs with northward-then-southward (NS) IMFs were analyzed separately from MCs with southward-then-northward (SN) configurations. It is found that there is a lack of ER/substorms during the N field intervals of NS clouds. In sharp contrast, ER events do occur during the N field portions of SN MCs. From the above two results it is reasonable to conclude that the latter ER events represent residual energy remaining from the preceding S portions of the SN MCs. We derive a new solar wind-magnetosphere coupling function during northward IMFs: ENIMF = α N-1/12 V7/3 B1/2 + β V |Dstmin|. The first term on the right-hand side of the equation represents the energy input via “viscous interaction,” and the second term indicates the residual energy stored in the magnetotail. It is empirically found that the magnetotail/magnetosphere/ionosphere can store energy for a maximum of ˜4 h before it has dissipated away. This concept is defining one for ER/substorm energy storage. Our scenario indicates that the rate of solar wind energy injection into the magnetotail/magnetosphere/ionosphere for storage determines the potential form of energy release into the magnetosphere/ionosphere. This may be more important to understand solar wind-magnetosphere coupling than the dissipation mechanism itself (in understanding the form of the release). The concept of short-term energy storage is also applied for the solar case. It is argued that it may be necessary to identify the rate of energy input into solar magnetic loop systems to be able to predict the occurrence of solar flares.

Vibronic Coupling Analysis of the Ligand-Centered Phosphorescence of Gas-Phase Gd(III) and Lu(III) 9-Oxophenalen-1-one Complexes.

PubMed

Chmela, Jiří; Greisch, Jean-François; Harding, Michael E; Klopper, Wim; Kappes, Manfred M; Schooss, Detlef

2018-03-08

The gas-phase laser-induced photoluminescence of cationic mononuclear gadolinium and lutetium complexes involving two 9-oxophenalen-1-one ligands is reported. Performing measurements at a temperature of 83 K enables us to resolve vibronic transitions. Via comparison to Franck-Condon computations, the main vibrational contributions to the ligand-centered phosphorescence are determined to involve rocking, wagging, and stretching of the 9-oxophenalen-1-one-lanthanoid coordination in the low-energy range, intraligand bending, and stretching in the medium- to high-energy range, rocking of the carbonyl and methine groups, and C-H stretching beyond. Whereas Franck-Condon calculations based on density-functional harmonic frequency computations reproduce the main features of the vibrationally resolved emission spectra, the absolute transition energies as determined by density functional theory are off by several thousand wavenumbers. This discrepancy is found to remain at higher computational levels. The relative energy of the Gd(III) and Lu(III) emission bands is only reproduced at the coupled-cluster singles and doubles level and beyond.

Equilibrium Fluctuation Relations for Voltage Coupling in Membrane Proteins

PubMed Central

Kim, Ilsoo; Warshel, Arieh

2015-01-01

A general theoretical framework is developed to account for the effects of an external potential on the energetics of membrane proteins. The framework is based on the free energy relation between two (forward/backward) probability densities, which was recently generalized to non-equilibrium processes, culminating in the work-fluctuation theorem. Starting from the probability densities of the conformational states along the reaction coordinate of “voltage coupling”, we investigate several interconnected free energy relations between these two conformational states, considering voltage activation of ion channels. The free energy difference at zero membrane potential (i.e., between the two “non-equilibrium” conformational states) is shown to be equivalent to the free energy difference between the two “equilibrium” conformational states along the one-dimensional reaction coordinate of voltage coupling. Furthermore, the requirement that the application of linear response approximation to the free energy functions (free energies) of voltage coupling should satisfy the general free energy relations, yields a novel expression for the gating charge in terms of other experimentally measurable quantities. This connection is familiar in statistical mechanics, known as the equilibrium fluctuation-response relation. The theory is illustrated by considering the movement of a unit charge within the membrane under the influence of an external potential, using a coarse-graining (CG) model of membrane proteins, which includes the membrane, the electrolytes and the electrodes. The CG model yields Marcus–type voltage dependent free energy parabolas for the two conformational states, which allow for quantitative estimations of an equilibrium free energy difference, a free energy of barrier, and the voltage dependency of channel activation (Q-V curve) for the unit charge movement. In addition, our analysis offers a quantitative rationale for the correlation between the free energy landscapes (parabolas) and the Q-V curve, upon site-directed mutagenesis or drug binding. Taken together, by introducing the voltage coupling as a reaction coordinate of energy gab, the present theory offers a firm physical foundation from the equilibrium theory of statistical mechanics for the thermodynamic models of voltage activation in voltage-sensitive membrane proteins. This formulation also provides a powerful bridge between the CG model and the conventional macroscopic treatments, offering an intuitive and quantitative framework for a better understating of the structure-function correlations of voltage gating in ion channels as well as electrogenic phenomena in ion pumps and transporters. PMID:26290960

Numerically Exact Calculation of Rovibrational Levels of Cl^-H_2O

NASA Astrophysics Data System (ADS)

Wang, Xiao-Gang; Carrington, Tucker

2014-06-01

Large amplitude vibrations of Van der Waals clusters are important because they reveal large regions of a potential energy surface (PES). To calculate spectra of Van der Waals clusters it is common to use an adiabatic approximation. When coupling between intra- and inter-molecular coordinates is important non-adiabatic coupling cannot be neglected and it is therefore critical to develop and test theoretical methods that couple both types of coordinates. We have developed new product basis and contracted basis Lanczos methods for Van der Waals complexes and tested them by computing rovibrational energy levels of Cl^-H_2O. The new product basis is made of functions of the inter-monomer distance, Wigner functions that depend on Euler angles specifying the orientation of H_2O with respect to a frame attached to the inter-monomer Jacobi vector, basis functions for H_2O vibration, and Wigner functions that depend on Euler angles specifying the orientation of the inter-monomer Jacobi vector with respect to a space-fixed frame. An advantage of this product basis is that it can be used to make an efficient contracted basis by replacing the vibrational basis functions for the monomer with monomer vibrational wavefunctions. Due to weak coupling between intra- and inter-molecular coordinates, only a few tens of monomer vibrational wavefunctions are necessary. The validity of the two new methods is established by comparing energy levels with benchmark rovibrational levels obtained with polyspherical coordinates and spherical harmonic type basis functions. For all bases, product structure is exploited to calculate eigenvalues with the Lanczos algorithm. For Cl^-H_2O, we are able, for the first time, to compute accurate splittings due to tunnelling between the two equivalent C_s minima. We use the PES of Rheinecker and Bowman (RB). Our results are in good agreement with experiment for the five fundamental bands observed. J. Rheinecker and J. M. Bowman, J. Chem. Phys. 124 131102 (2006) J. Rheinecker and J. M. Bowman, J. Chem. Phys. 125 133206 (2006)} S. Horvath, A. B. McCoy, B. M. Elliott, G. H. Weddle, J. R. Roscioli, and M. A. Johnson J. Phys. Chem. A 114 1556 (2010)

Relative importance of first and second derivatives of nuclear magnetic resonance chemical shifts and spin-spin coupling constants for vibrational averaging.

PubMed

Dracínský, Martin; Kaminský, Jakub; Bour, Petr

2009-03-07

Relative importance of anharmonic corrections to molecular vibrational energies, nuclear magnetic resonance (NMR) chemical shifts, and J-coupling constants was assessed for a model set of methane derivatives, differently charged alanine forms, and sugar models. Molecular quartic force fields and NMR parameter derivatives were obtained quantum mechanically by a numerical differentiation. In most cases the harmonic vibrational function combined with the property second derivatives provided the largest correction of the equilibrium values, while anharmonic corrections (third and fourth energy derivatives) were found less important. The most computationally expensive off-diagonal quartic energy derivatives involving four different coordinates provided a negligible contribution. The vibrational corrections of NMR shifts were small and yielded a convincing improvement only for very accurate wave function calculations. For the indirect spin-spin coupling constants the averaging significantly improved already the equilibrium values obtained at the density functional theory level. Both first and complete second shielding derivatives were found important for the shift corrections, while for the J-coupling constants the vibrational parts were dominated by the diagonal second derivatives. The vibrational corrections were also applied to some isotopic effects, where the corrected values reasonably well reproduced the experiment, but only if a full second-order expansion of the NMR parameters was included. Contributions of individual vibrational modes for the averaging are discussed. Similar behavior was found for the methane derivatives, and for the larger and polar molecules. The vibrational averaging thus facilitates interpretation of previous experimental results and suggests that it can make future molecular structural studies more reliable. Because of the lengthy numerical differentiation required to compute the NMR parameter derivatives their analytical implementation in future quantum chemistry packages is desirable.

Continuum Level Density of a Coupled-Channel System in the Complex Scaling Method

NASA Astrophysics Data System (ADS)

Suzuki, R.; Kruppa, A. T.; Giraud, B. G.; Katō, K.

2008-06-01

We study the continuum level density (CLD) in the formalism of the complex scaling method (CSM) for coupled-channel systems. We apply the formalism to the ^{4}He = [^{3}H + p] + [^3{He} + n] coupled-channel cluster model where there are resonances at low energy. Numerical calculations of the CLD in the CSM with a finite number of L^{2} basis functions are consistent with the exact result calculated from the S-matrix by solving coupled-channel equations. We also study channel densities. In this framework, the extended completeness relation (ECR) plays an important role.

Observational constraints on tachyonic chameleon dark energy model

NASA Astrophysics Data System (ADS)

Banijamali, A.; Bellucci, S.; Fazlpour, B.; Solbi, M.

2018-03-01

It has been recently shown that tachyonic chameleon model of dark energy in which tachyon scalar field non-minimally coupled to the matter admits stable scaling attractor solution that could give rise to the late-time accelerated expansion of the universe and hence alleviate the coincidence problem. In the present work, we use data from Type Ia supernova (SN Ia) and Baryon Acoustic oscillations to place constraints on the model parameters. In our analysis we consider in general exponential and non-exponential forms for the non-minimal coupling function and tachyonic potential and show that the scenario is compatible with observations.

Improving Density Functionals with Quantum Harmonic Oscillators

NASA Astrophysics Data System (ADS)

Tkatchenko, Alexandre

2013-03-01

Density functional theory (DFT) is the most widely used and successful approach for electronic structure calculations. However, one of the pressing challenges for DFT is developing efficient functionals that can accurately capture the omnipresent long-range electron correlations, which determine the structure and stability of many molecules and materials. Here we show that, under certain conditions, the problem of computing the long-range correlation energy of interacting electrons can be mapped to a system of coupled quantum harmonic oscillators (QHOs). The proposed model allows us to synergistically combine concepts from DFT, quantum chemistry, and the widely discussed random-phase approximation for the correlation energy. In the dipole limit, the interaction energy for a system of coupled QHOs can be calculated exactly, thereby leading to an efficient and accurate model for the many-body dispersion energy of complex molecules and materials. The studied examples include intermolecular binding energies, the conformational hierarchy of DNA structures, the geometry and stability of molecular crystals, and supramolecular host-guest complexes (A. Tkatchenko, R. A. DiStasio Jr., R. Car, M. Scheffler, Phys. Rev. Lett. 108, 236402 (2012); R. A. DiStasio Jr., A. von Lilienfeld, A. Tkatchenko, PNAS 109, 14791 (2012); A. Tkatchenko, D. Alfe, K. S. Kim, J. Chem. Theory and Comp. (2012), doi: 10.1021/ct300711r; A. Tkatchenko, A. Ambrosetti, R. A. DiStasio Jr., arXiv:1210.8343v1).

Coupled-cluster, Möller Plesset (MP2), Density Fitted Local MP2, and Density Functional Theory Examination of the Energetic and Structural Features of Hydrophobic Solvation: Water and Pentane

DOE Office of Scientific and Technical Information (OSTI.GOV)

Ghadar, Yasaman; Clark, Aurora E.

2012-02-02

The interaction potentials between immiscible polar and non-polar solvents are a major driving force behind the formation of liquid:liquid interfaces. In this work, the interaction energy of water–pentane dimer has been determined using coupled-cluster theory with single double (triple) excitations [CCSD(T)], 2nd order Möller Plesset perturbation theory (MP2), density fitted local MP2 (DF-LMP2), as well as density functional theory using a wide variety of density functionals and several different basis sets. The M05-2X exchange correlation functionals exhibit excellent agreement with CCSD(T) and DF-LMP2 after taking into account basis set superposition error. The gas phase water–pentane interaction energy is found tomore » be quite sensitive to the specific pentane isomer (2,2- dimethylpropane vs. n-pentane) and relative orientation of the monomeric constituents. Subsequent solution phase cluster calculations of 2,2-dimethylpropane and n-pentane solvated by water indicate a positive free energy of solvation that is in good agreement with available experimental data. Structural parameters are quite sensitive to the density functional employed and reflect differences in the two-body interaction energy calculated by each method. In contrast, cluster calculations of pentane solvation of H2O solute are found to be inadequate for describing the organic solvent, likely due to limitations associated with the functionals employed (B3LYP, BHandH, and M05-2X).« less

Charge-transfer contributions to the excitonic coupling matrix element in BODIPY-based energy transfer cassettes

NASA Astrophysics Data System (ADS)

Spiegel, J. Dominik; Lyskov, Igor; Kleinschmidt, Martin; Marian, Christel M.

2017-01-01

BODIPY-based dyads serve as model systems for the investigation of excitation energy transfer (EET). Through-space EET is brought about by direct and exchange interactions between the transition densities of donor and acceptor localized states. The presence of a molecular linker gives rise to additional charge transfer (CT) contributions. Here, we present a novel approach for the calculation of the excitonic coupling matrix element (ECME) including CT contributions which is based on supermolecular one-electron transition density matrices (STD). The validity of the approach is assessed for a model system of two π -stacked ethylene molecules at varying intermolecular separation. Wave functions and electronic excitation energies of five EET cassettes comprising anthracene as exciton donor and BODIPY as exciton acceptor are obtained by the redesigned combined density functional theory and multireference configuration interaction (DFT/MRCI-R) method. CT contributions to the ECME are shown to be important in the covalently linked EET cassettes.

Density functional perturbational orbital theory of spin polarization in electronic systems. II. Transition metal dimer complexes.

PubMed

Seo, Dong-Kyun

2007-11-14

We present a theoretical scheme for a semiquantitative analysis of electronic structures of magnetic transition metal dimer complexes within spin density functional theory (DFT). Based on the spin polarization perturbational orbital theory [D.-K. Seo, J. Chem. Phys. 125, 154105 (2006)], explicit spin-dependent expressions of the spin orbital energies and coefficients are derived, which allows to understand how spin orbitals form and change their energies and shapes when two magnetic sites are coupled either ferromagnetically or antiferromagnetically. Upon employment of the concept of magnetic orbitals in the active-electron approximation, a general mathematical formula is obtained for the magnetic coupling constant J from the analytical expression for the electronic energy difference between low-spin broken-symmetry and high-spin states. The origin of the potential exchange and kinetic exchange terms based on the one-electron picture is also elucidated. In addition, we provide a general account of the DFT analysis of the magnetic exchange interactions in compounds for which the active-electron approximation is not appropriate.

Extracting electron transfer coupling elements from constrained density functional theory

NASA Astrophysics Data System (ADS)

Wu, Qin; Van Voorhis, Troy

2006-10-01

Constrained density functional theory (DFT) is a useful tool for studying electron transfer (ET) reactions. It can straightforwardly construct the charge-localized diabatic states and give a direct measure of the inner-sphere reorganization energy. In this work, a method is presented for calculating the electronic coupling matrix element (Hab) based on constrained DFT. This method completely avoids the use of ground-state DFT energies because they are known to irrationally predict fractional electron transfer in many cases. Instead it makes use of the constrained DFT energies and the Kohn-Sham wave functions for the diabatic states in a careful way. Test calculations on the Zn2+ and the benzene-Cl atom systems show that the new prescription yields reasonable agreement with the standard generalized Mulliken-Hush method. We then proceed to produce the diabatic and adiabatic potential energy curves along the reaction pathway for intervalence ET in the tetrathiafulvalene-diquinone (Q-TTF-Q) anion. While the unconstrained DFT curve has no reaction barrier and gives Hab≈17kcal /mol, which qualitatively disagrees with experimental results, the Hab calculated from constrained DFT is about 3kcal /mol and the generated ground state has a barrier height of 1.70kcal/mol, successfully predicting (Q-TTF-Q)- to be a class II mixed-valence compound.

Generalized Jastrow variational method for liquid3He-4He mixtures at T=0 K

NASA Astrophysics Data System (ADS)

Mirabbaszadeh, K.

1989-07-01

The ground state energy of a dilute solution of mass-3 fermions in liquid4He is analyzed by a variational procedure based on the Jastrow many body theory. The antisymmetry of the wave function for fermions is incorporated following the procedure given by Lado, Inguva, and Smith. A set of coupled integrodifferential equations is solved in the hypernetted chain approximation yielding expressions for the binding energy of3He-4He mixtures; the radial distribution function is given together with the total energy for various values of density and the interparticle separation r s.

Phosphorene quantum dot-fullerene nanocomposites for solar energy conversion: An unexplored inorganic-organic nanohybrid with novel photovoltaic properties

NASA Astrophysics Data System (ADS)

Rajbanshi, Biplab; Kar, Moumita; Sarkar, Pallavi; Sarkar, Pranab

2017-10-01

Using the self-consistent charge density-functional based tight-binding (SCC-DFTB) method, coupled with time-dependent density functional theory (TDDFT) calculations, for the first time we explore the possibility of use of phosphorene quantum dots in solar energy harvesting devices. The phosphorene quantum dots-fullerene (PQDs-PCBA) nanocomposites show type-II band alignment indicating spatial separation of charge carriers. The TDDFT calculations also show that the PQD-fullerene nanocomposites seem to be exciting material for future generation solar energy harvester, with extremely fast charge transfer and very poor recombination rate.

The Role of Cytosine Methylation on Charge Transport through a DNA Strand

DOE Office of Scientific and Technical Information (OSTI.GOV)

Qi, Jianqing; Govind, Niranjan; Anantram, M. P.

Cytosine methylation has been found to play a crucial role in various biological processes, including a number of human diseases. The detection of this small modifi-cation remains challenging. In this work, we computationally explore the possibility of detecting methylated DNA strands through direct electrical conductance measurements. Using density functional theory and the Landauer-Buttiker method, we study the electronic properties and charge transport through an eight base-pair methylated DNA strand and its native counterpart. Specifically, we compare the results generated with the widely used B3LYP exchange-correlation (XC) functional and CAM-B3LYP based tuned range-separated hybrid density functional. We first analyze the effectmore » of cytosine methylation on the tight-binding parameters of two DNA strands and then model the transmission of the electrons and conductance through the strands both with and without decoherence. We find that with both functionals, the main difference of the tight-binding parameters between the native DNA and the methylated DNA lies in the on-site energies of (methylated) cytosine bases. The intra- and interstrand hopping integrals between two nearest neighboring guanine base and (methylated) cytosine base also change with the addition of the methyl groups. Our calculations show that in the phase-coherent limit, the transmission of the methylated strand is close to the native strand when the energy is nearby the highest occupied molecular orbital (HOMO) level and larger than the native strand by 5 times in the bandgap. The trend in transmission also holds in the presence of the decoherence with both functionals. We also study the effect of contact coupling by choosing coupling strengths ranging from weak to strong coupling limit. Our results suggest that the effect of the two different functionals is to alter the on-site energies of the DNA bases at the HOMO level, while the transport properties don't depend much on the two functionals.« less

Piezoelectric ribbons printed onto rubber for flexible energy conversion.

PubMed

Qi, Yi; Jafferis, Noah T; Lyons, Kenneth; Lee, Christine M; Ahmad, Habib; McAlpine, Michael C

2010-02-10

The development of a method for integrating highly efficient energy conversion materials onto stretchable, biocompatible rubbers could yield breakthroughs in implantable or wearable energy harvesting systems. Being electromechanically coupled, piezoelectric crystals represent a particularly interesting subset of smart materials that function as sensors/actuators, bioMEMS devices, and energy converters. Yet, the crystallization of these materials generally requires high temperatures for maximally efficient performance, rendering them incompatible with temperature-sensitive plastics and rubbers. Here, we overcome these limitations by presenting a scalable and parallel process for transferring crystalline piezoelectric nanothick ribbons of lead zirconate titanate from host substrates onto flexible rubbers over macroscopic areas. Fundamental characterization of the ribbons by piezo-force microscopy indicates that their electromechanical energy conversion metrics are among the highest reported on a flexible medium. The excellent performance of the piezo-ribbon assemblies coupled with stretchable, biocompatible rubber may enable a host of exciting avenues in fundamental research and novel applications.

Enzyme as catalytic wheel powered by a Markovian engine: conformational coupling and barrier surfing models

NASA Astrophysics Data System (ADS)

Tsong, Tian Yow; Chang, Cheng-Hung

2005-05-01

We examine a typical Michaelis-Menten Enzyme (MME) and redress it to form a transducer of free energy, and electric, acoustic, or other types of energy. This amendment and extension is necessary in lieu of recent experiments in which enzymes are shown to perform pump, motor, and locomotion functions resembling their macroscopic counterparts. Classical textbook depicts enzyme, or an MME, as biocatalyst which can enhance the rate of a chemical reaction by lowering the activation barrier but cannot shift the thermodynamic equilibrium of the biochemical reaction. An energy transducer, on the other hand, must also be able to harvest, store, or divert energy and in doing so alter the chemical equilibrium, change the energy form, fuel an energy consuming process, or perform all these functions stepwise in one catalytic turnover. The catalytic wheel presented in this communication is both a catalyst and an energy transducer and can perform all these tasks with ease. A Conformational Coupling Model for the rotary motors and a Barrier Surfing Model for the track-guided stepping motors and transporters, are presented and compared. It is shown that the core engine of the catalytic wheel, or a Brownian motor, is a Markovian engine. It remains to be seen if this core engine is the basic mechanism for a wide variety of bio-molecular energy transducers, as well as certain other dynamic systems, for example, the Parrondo's Games.

An accurate and efficient method for piezoelectric coated functional devices based on the two-dimensional Green’s function for a normal line force and line charge

NASA Astrophysics Data System (ADS)

Hou, Peng-Fei; Zhang, Yang

2017-09-01

Because most piezoelectric functional devices, including sensors, actuators and energy harvesters, are in the form of a piezoelectric coated structure, it is valuable to present an accurate and efficient method for obtaining the electro-mechanical coupling fields of this coated structure under mechanical and electrical loads. With this aim, the two-dimensional Green’s function for a normal line force and line charge on the surface of coated structure, which is a combination of an orthotropic piezoelectric coating and orthotropic elastic substrate, is presented in the form of elementary functions based on the general solution method. The corresponding electro-mechanical coupling fields of this coated structure under arbitrary mechanical and electrical loads can then be obtained by the superposition principle and Gauss integration. Numerical results show that the presented method has high computational precision, efficiency and stability. It can be used to design the best coating thickness in functional devices, improve the sensitivity of sensors, and improve the efficiency of actuators and energy harvesters. This method could be an efficient tool for engineers in engineering applications.

Optical model with multiple band couplings using soft rotator structure

NASA Astrophysics Data System (ADS)

Martyanov, Dmitry; Soukhovitskii, Efrem; Capote, Roberto; Quesada, Jose Manuel; Chiba, Satoshi

2017-09-01

A new dispersive coupled-channel optical model (DCCOM) is derived that describes nucleon scattering on 238U and 232Th targets using a soft-rotator-model (SRM) description of the collective levels of the target nucleus. SRM Hamiltonian parameters are adjusted to the observed collective levels of the target nucleus. SRM nuclear wave functions (mixed in K quantum number) have been used to calculate coupling matrix elements of the generalized optical model. Five rotational bands are coupled: the ground-state band, β-, γ-, non-axial- bands, and a negative parity band. Such coupling scheme includes almost all levels below 1.2 MeV of excitation energy of targets. The "effective" deformations that define inter-band couplings are derived from SRM Hamiltonian parameters. Conservation of nuclear volume is enforced by introducing a monopolar deformed potential leading to additional couplings between rotational bands. The present DCCOM describes the total cross section differences between 238U and 232Th targets within experimental uncertainty from 50 keV up to 200 MeV of neutron incident energy. SRM couplings and volume conservation allow a precise calculation of the compound-nucleus (CN) formation cross sections, which is significantly different from the one calculated with rigid-rotor potentials with any number of coupled levels.

Scalable diode array pumped Nd rod laser

NASA Technical Reports Server (NTRS)

Zenzie, H. H.; Knights, M. G.; Mosto, J. R.; Chicklis, E. P.; Perkins, P. E.

1991-01-01

Experiments were carried out on a five-array pump head which utilizes gold-coated reflective cones to couple the pump energy to Nd:YAG and Nd:YLF rod lasers, demonstrating high efficiency and uniform energy deposition. Because the cones function as optical diodes to light outside their acceptance angle (typically 10-15 deg), much of the diode energy not absorbed on the first pass can be returned to the rod.

An efficient formulation and implementation of the analytic energy gradient method to the single and double excitation coupled-cluster wave function - Application to Cl2O2

NASA Technical Reports Server (NTRS)

Rendell, Alistair P.; Lee, Timothy J.

1991-01-01

The analytic energy gradient for the single and double excitation coupled-cluster (CCSD) wave function has been reformulated and implemented in a new set of programs. The reformulated set of gradient equations have a smaller computational cost than any previously published. The iterative solution of the linear equations and the construction of the effective density matrices are fully vectorized, being based on matrix multiplications. The new method has been used to investigate the Cl2O2 molecule, which has recently been postulated as an important intermediate in the destruction of ozone in the stratosphere. In addition to reporting computational timings, the CCSD equilibrium geometries, harmonic vibrational frequencies, infrared intensities, and relative energetics of three isomers of Cl2O2 are presented.

Recent advances in statistical energy analysis

NASA Technical Reports Server (NTRS)

Heron, K. H.

1992-01-01

Statistical Energy Analysis (SEA) has traditionally been developed using modal summation and averaging approach, and has led to the need for many restrictive SEA assumptions. The assumption of 'weak coupling' is particularly unacceptable when attempts are made to apply SEA to structural coupling. It is now believed that this assumption is more a function of the modal formulation rather than a necessary formulation of SEA. The present analysis ignores this restriction and describes a wave approach to the calculation of plate-plate coupling loss factors. Predictions based on this method are compared with results obtained from experiments using point excitation on one side of an irregular six-sided box structure. Conclusions show that the use and calculation of infinite transmission coefficients is the way forward for the development of a purely predictive SEA code.

Constraints on nonconformal couplings from the properties of the cosmic microwave background radiation.

PubMed

van de Bruck, Carsten; Morrice, Jack; Vu, Susan

2013-10-18

Certain modified gravity theories predict the existence of an additional, nonconformally coupled scalar field. A disformal coupling of the field to the cosmic microwave background (CMB) is shown to affect the evolution of the energy density in the radiation fluid and produces a modification of the distribution function of the CMB, which vanishes if photons and baryons couple in the same way to the scalar. We find the constraints on the couplings to matter and photons coming from the measurement of the CMB temperature evolution and from current upper limits on the μ distortion of the CMB spectrum. We also point out that the measured equation of state of photons differs from w(γ)=1/3 in the presence of disformal couplings.

Optical potential from first principles

DOE PAGES

Rotureau, J.; Danielewicz, P.; Hagen, G.; ...

2017-02-15

Here, we develop a method to construct a microscopic optical potential from chiral interactions for nucleon-nucleus scattering. The optical potential is constructed by combining the Green’s function approach with the coupled-cluster method. To deal with the poles of the Green’s function along the real energy axis we employ a Berggren basis in the complex energy plane combined with the Lanczos method. Using this approach, we perform a proof-of-principle calculation of the optical potential for the elastic neutron scattering on 16O. For the computation of the ground-state of 16O, we use the coupled-cluster method in the singles-and-doubles approximation, while for themore » A ±1 nuclei we use particle-attached/removed equation-of-motion method truncated at two-particle-one-hole and one-particle-two-hole excitations, respectively. We verify the convergence of the optical potential and scattering phase shifts with respect to the model-space size and the number of discretized complex continuum states. We also investigate the absorptive component of the optical potential (which reflects the opening of inelastic channels) by computing its imaginary volume integral and find an almost negligible absorptive component at low-energies. To shed light on this result, we computed excited states of 16O using equation-of-motion coupled-cluster method with singles-and- doubles excitations and we found no low-lying excited states below 10 MeV. Furthermore, most excited states have a dominant two-particle-two-hole component, making higher-order particle-hole excitations necessary to achieve a precise description of these core-excited states. We conclude that the reduced absorption at low-energies can be attributed to the lack of correlations coming from the low-order cluster truncation in the employed coupled-cluster method.« less

Regulation of neuron-astrocyte metabolic coupling across the sleep-wake cycle.

PubMed

Petit, J-M; Magistretti, P J

2016-05-26

Over the last thirty years, a growing number of studies showed that astrocytes play a pivotal role in the energy support to synapses. More precisely, astrocytes adjust energy production to neuronal energy needs through different mechanisms grouped under the term "neurometabolic coupling" (NMC). In this review we describe these mechanisms of coupling and how they involve astrocytes. From a physiological point of view, these mechanisms of coupling are particularly important to ensure normal synaptic functioning when neurons undergo rapid and repetitive changes in the firing rate such as during the sleep/wake transitions. Investigations into brain energy metabolism during the sleep/wake cycle have been mainly focused on glucose (Gluc) consumption and on glycogen metabolism. However, the recent development of substrate-specific biosensors allowed measurements of the variation in extracellular levels of glutamate, Gluc and lactate (Lac) with a time resolution compatible with sleep stage duration. Together with gene expression data these experiments allowed to better define the variations of energy metabolite regulation across the sleep/wake cycle. The aim of this review is to bring into perspective the role of astrocytes and NMC in the regulation of the sleep/wake cycle. The data reviewed also suggest an important role of the astrocytic network. In addition, the role of astrocytes in NMC mechanisms is consistent with the "local and use dependent" sleep hypothesis. Copyright © 2015 The Authors. Published by Elsevier Ltd.. All rights reserved.

Kansas Department of Transportation enterprise energy and carbon accounting and utility usage research phase 2B : improving energy and fuel efficiencies in KDOT operations, [technical summary].

DOT National Transportation Integrated Search

2014-01-01

Reducing the environmental impact of facilities and operations has become an important function for many organizations. In many cases, such as utility and fuel use, reducing these impacts can also be coupled to financial savings. The Kansas Departmen...

Energy conversion and momentum coupling of the sub-kJ laser ablation of aluminum in air atmosphere

DOE Office of Scientific and Technical Information (OSTI.GOV)

Mori, Koichi; Maruyama, Ryo; Shimamura, Kohei

2015-08-21

Energy conversion and momentum coupling using nano-second 1-μm-wavelength pulse laser irradiation on an aluminum target were measured in air and nitrogen gas atmospheres over a wide range of laser pulse energies from sub-J to sub-kJ. From the expansion rate of the shock wave, the blast-wave energy conversion efficiency, η{sub bw}, was deduced as 0.59 ± 0.02 in the air atmosphere at an ambient pressure from 30 to 101 kPa for a constant laser fluence at 115 J/cm{sup 2}. Moreover, the momentum coupling of a circular disk target was formulated uniquely as a function of the dimensionless shock-wave radius and the ratio of the lasermore » spot radius to the disk radius, while η{sub bw} could be approximated as constant for the laser fluence from 4.7 to 4.1 kJ/cm{sup 2}, and the ambient pressure from 0.1 to 101 kPa.« less

Energy transport in the three coupled α-polypeptide chains of collagen molecule with long-range interactions effect

NASA Astrophysics Data System (ADS)

Mvogo, Alain; Ben-Bolie, G. H.; Kofané, T. C.

2015-06-01

The dynamics of three coupled α-polypeptide chains of a collagen molecule is investigated with the influence of power-law long-range exciton-exciton interactions. The continuum limit of the discrete equations reveal that the collagen dynamics is governed by a set of three coupled nonlinear Schrödinger equations, whose dispersive coefficient depends on the LRI parameter r. We construct the analytic symmetric and asymmetric (antisymmetric) soliton solutions, which match with the structural features of collagen related with the acupuncture channels. These solutions are used as initial conditions for the numerical simulations of the discrete equations, which reveal a coherent transport of energy in the molecule for r > 3. The results also indicate that the width of the solitons is a decreasing function of r, which help to stabilize the solitons propagating in the molecule. To confirm further the efficiency of energy transport in the molecule, the modulational instability of the system is performed and the numerical simulations show that the energy can flow from one polypeptide chain to another in the form of nonlinear waves.

Chemical Constraints Governing the Origin of Metabolism: The Thermodynamic Landscape of Carbon Group Transformations

NASA Technical Reports Server (NTRS)

Weber, Arthur L.; Fonda, Mark (Technical Monitor)

2001-01-01

The thermodynamics of organic chemistry under mild aqueous conditions was examined in order to begin to understand its influence on the structure and operation of metabolism and its antecedents. Free energies were estimated for four types reactions of biochemical importance carbon-carbon bond cleavage and synthesis, hydrogen transfer between carbon groups, dehydration of alcohol groups, and aldo-keto isomerization. The energies were calculated for mainly aliphatic groups composed of carbon, hydrogen, and oxygen. The energy values showed that (1) when carbon-carbon bond cleavage involves two different types of functional groups, transfer of the shared electron-pair to the more reduced carbon group is energetically favored over transfer to the more oxidized carbon group, and (2) the energy of carbon-carbon bond transformation is strongly dependent on the type of functional group that donates the shared electron-pair during cleavage, and the group that accepts the shared electron-pair during synthesis, and (3) the energetics of C-C bond transformation is determined primarily by the half-reaction energies of the couples: carbonyl/carboxylic acid, carboxylic acid/carbon dioxide, alcohol/carbonyl, and hydrocarbon/alcohol. The energy of hydrogen-transfer between carbon groups was found to depend on the functional group class of both the hydrogen-donor and hydrogen-acceptor. From these and other observations we concluded that the chemistry of the origin of metabolism (and to a lesser degree modem metabolism) is strongly constrained by the (1) limited disproportionation energy of organic substrates that can be dissipated in a few irreversible reactions, (2) the energy-dominance of few half-reaction couples in carbon-carbon bond transformation that establishes whether a chemical reaction is energetically irreversible, reversible or unfeasible, and (3) the dependence of the transformation-energy on the oxidation state of carbon groups (functional group type) which is contingent on prior reactions in the synthetic pathway.

The Measurement of the Evaporation Residues Excitation Functions in the Fusion Reactions 144Sm (40Ar,xn) and 166Er(40Ar,xn)

NASA Astrophysics Data System (ADS)

Chernysheva, E. V.; Rodin, A. M.; Belozerov, A. V.; Dmitriev, S. N.; Gulyaev, A. V.; Gulyaeva, A. V.; Itkis, M. G.; Novoselov, A. S.; Oganessian, Yu. Ts.; Salamatin, V. S.; Stepantsov, S. V.; Vedeneev, V. Yu.; Yukhimchuk, S. A.; Krupa, L.; Kliman, J.; Motycak, S.; Sivacek, I.

2015-06-01

The evaporation residues excitation functions for the reactions 40Ar+144Sm→184Hg and 40Ar+166Er→206Rn were measured at the energies below and above the Coulomb barrier (Elab=142-207 MeV) using a mass-separator MASHA. The experimental data were compared with theoretical calculations using a Channel Coupling Model. The influence of experimental beam energy spread on the excitation functions was taking into account. It was found that structure of xn-cross sections correlate strongly with the nuclear structure of colliding nuclei.

Finite frequency current noise in the Holstein model

NASA Astrophysics Data System (ADS)

Stadler, P.; Rastelli, G.; Belzig, W.

2018-05-01

We investigate the effects of local vibrational excitations in the nonsymmetrized current noise S (ω ) of a nanojunction. For this purpose, we analyze a simple model—the Holstein model—in which the junction is described by a single electronic level that is coupled to two metallic leads and to a single vibrational mode. Using the Keldysh Green's function technique, we calculate the nonsymmetrized current noise to the leading order in the charge-vibration interaction. For the noise associated to the latter, we identify distinct terms corresponding to the mean-field noise and the vertex correction. The mean-field result can be further divided into an elastic correction to the noise and in an inelastic correction, the second one being related to energy exchange with the vibration. To illustrate the general behavior of the noise induced by the charge-vibration interaction, we consider two limit cases. In the first case, we assume a strong coupling of the dot to the leads with an energy-independent transmission, whereas in the second case we assume a weak tunneling coupling between the dot and the leads such that the transport occurs through a sharp resonant level. We find that the noise associated to the vibration-charge interaction shows a complex pattern as a function of the frequency ω and of the transmission function or of the dot's energy level. Several transitions from enhancement to suppression of the noise occurs in different regions, which are determined, in particular, by the vibrational frequency. Remarkably, in the regime of an energy-independent transmission, the zero-order elastic noise vanishes at perfect transmission and at positive frequency, whereas the noise related to the charge-vibration interaction remains finite, enabling the analysis of the pure vibrational-induced current noise.

Heat Capacity Changes and Disorder-to-Order Transitions in Allosteric Activation.

PubMed

Cressman, William J; Beckett, Dorothy

2016-01-19

Allosteric coupling in proteins is ubiquitous but incompletely understood, particularly in systems characterized by coupling over large distances. Binding of the allosteric effector, bio-5'-AMP, to the Escherichia coli biotin protein ligase, BirA, enhances the protein's dimerization free energy by -4 kcal/mol. Previous studies revealed that disorder-to-order transitions at the effector binding and dimerization sites, which are separated by 33 Å, are integral to functional coupling. Perturbations to the transition at the ligand binding site alter both ligand binding and coupled dimerization. Alanine substitutions in four loops on the dimerization surface yield a range of energetic effects on dimerization. A glycine to alanine substitution at position 142 in one of these loops results in a complete loss of allosteric coupling, disruption of the disorder-to-order transitions at both functional sites, and a decreased affinity for the effector. In this work, allosteric communication between the effector binding and dimerization surfaces in BirA was further investigated by performing isothermal titration calorimetry measurements on nine proteins with alanine substitutions in three dimerization surface loops. In contrast to BirAG142A, at 20 °C all variants bind to bio-5'-AMP with free energies indistinguishable from that measured for wild-type BirA. However, the majority of the variants exhibit altered heat capacity changes for effector binding. Moreover, the ΔCp values correlate with the dimerization free energies of the effector-bound proteins. These thermodynamic results, combined with structural information, indicate that allosteric activation of the BirA monomer involves formation of a network of intramolecular interactions on the dimerization surface in response to bio-5'-AMP binding at the distant effector binding site.

Diabatic Definition of Geometric Phase Effects.

PubMed

Izmaylov, Artur F; Li, Jiaru; Joubert-Doriol, Loïc

2016-11-08

Electronic wave functions in the adiabatic representation acquire nontrivial geometric phases (GPs) when corresponding potential energy surfaces undergo conical intersection (CI). These GPs have profound effects on the nuclear quantum dynamics and cannot be eliminated in the adiabatic representation without changing the physics of the system. To define dynamical effects arising from the GP presence, the nuclear quantum dynamics of the CI containing system is compared with that of the system with artificially removed GP. We explore a new construction of the system with removed GP via a modification of the diabatic representation for the original CI containing system. Using an absolute value function of diabatic couplings, we remove the GP while preserving adiabatic potential energy surfaces and CI. We assess GP effects in dynamics of a two-dimensional linear vibronic coupling model both for ground and excited state dynamics. Results are compared with those obtained with a conventional removal of the GP by ignoring double-valued boundary conditions of the real electronic wave functions. Interestingly, GP effects appear similar in two approaches only for the low energy dynamics. In contrast with the conventional approach, the new approach does not have substantial GP effects in the ultrafast excited state dynamics.

Constraints on parton distribution functions and extraction of the strong coupling constant from the inclusive jet cross section in pp collisions at [Formula: see text][Formula: see text].

PubMed

Khachatryan, V; Sirunyan, A M; Tumasyan, A; Adam, W; Bergauer, T; Dragicevic, M; Erö, J; Friedl, M; Frühwirth, R; Ghete, V M; Hartl, C; Hörmann, N; Hrubec, J; Jeitler, M; Kiesenhofer, W; Knünz, V; Krammer, M; Krätschmer, I; Liko, D; Mikulec, I; Rabady, D; Rahbaran, B; Rohringer, H; Schöfbeck, R; Strauss, J; Treberer-Treberspurg, W; Waltenberger, W; Wulz, C-E; Mossolov, V; Shumeiko, N; Suarez Gonzalez, J; Alderweireldt, S; Bansal, M; Bansal, S; Cornelis, T; De Wolf, E A; Janssen, X; Knutsson, A; Luyckx, S; Ochesanu, S; Rougny, R; Van De Klundert, M; Van Haevermaet, H; Van Mechelen, P; Van Remortel, N; Van Spilbeeck, A; Blekman, F; Blyweert, S; D'Hondt, J; Daci, N; Heracleous, N; Keaveney, J; Lowette, S; Maes, M; Olbrechts, A; Python, Q; Strom, D; Tavernier, S; Van Doninck, W; Van Mulders, P; Van Onsem, G P; Villella, I; Caillol, C; Clerbaux, B; De Lentdecker, G; Dobur, D; Favart, L; Gay, A P R; Grebenyuk, A; Léonard, A; Mohammadi, A; Perniè, L; Reis, T; Seva, T; Thomas, L; Vander Velde, C; Vanlaer, P; Wang, J; Zenoni, F; Adler, V; Beernaert, K; Benucci, L; Cimmino, A; Costantini, S; Crucy, S; Dildick, S; Fagot, A; Garcia, G; Mccartin, J; Ocampo Rios, A A; Ryckbosch, D; Salva Diblen, S; Sigamani, M; Strobbe, N; Thyssen, F; Tytgat, M; Yazgan, E; Zaganidis, N; Basegmez, S; Beluffi, C; Bruno, G; Castello, R; Caudron, A; Ceard, L; Da Silveira, G G; Delaere, C; du Pree, T; Favart, D; Forthomme, L; Giammanco, A; Hollar, J; Jafari, A; Jez, P; Komm, M; Lemaitre, V; Nuttens, C; Pagano, D; Perrini, L; Pin, A; Piotrzkowski, K; Popov, A; Quertenmont, L; Selvaggi, M; Vidal Marono, M; Vizan Garcia, J M; Beliy, N; Caebergs, T; Daubie, E; Hammad, G H; Júnior, W L Aldá; Alves, G A; Brito, L; Correa Martins Junior, M; Martins, T Dos Reis; Mora Herrera, C; Pol, M E; Carvalho, W; Chinellato, J; Custódio, A; Da Costa, E M; De Jesus Damiao, D; De Oliveira Martins, C; Fonseca De Souza, S; Malbouisson, H; Matos Figueiredo, D; Mundim, L; Nogima, H; Prado Da Silva, W L; Santaolalla, J; Santoro, A; Sznajder, A; Tonelli Manganote, E J; Vilela Pereira, A; Bernardes, C A; Dogra, S; Fernandez Perez Tomei, T R; Gregores, E M; Mercadante, P G; Novaes, S F; Padula, Sandra S; Aleksandrov, A; Genchev, V; Iaydjiev, P; Marinov, A; Piperov, S; Rodozov, M; Stoykova, S; Sultanov, G; Vutova, M; Dimitrov, A; Glushkov, I; Hadjiiska, R; Kozhuharov, V; Litov, L; Pavlov, B; Petkov, P; Bian, J G; Chen, G M; Chen, H S; Chen, M; Du, R; Jiang, C H; Plestina, R; Romeo, F; Tao, J; Wang, Z; Asawatangtrakuldee, C; Ban, Y; Li, Q; Liu, S; Mao, Y; Qian, S J; Wang, D; Zou, W; Avila, C; Chaparro Sierra, L F; Florez, C; Gomez, J P; Gomez Moreno, B; Sanabria, J C; Godinovic, N; Lelas, D; Polic, D; Puljak, I; Antunovic, Z; Kovac, M; Brigljevic, V; Kadija, K; Luetic, J; Mekterovic, D; Sudic, L; Attikis, A; Mavromanolakis, G; Mousa, J; Nicolaou, C; Ptochos, F; Razis, P A; Bodlak, M; Finger, M; Finger, M; Assran, Y; Ellithi Kamel, A; Mahmoud, M A; Radi, A; Kadastik, M; Murumaa, M; Raidal, M; Tiko, A; Eerola, P; Fedi, G; Voutilainen, M; Härkönen, J; Karimäki, V; Kinnunen, R; Kortelainen, M J; Lampén, T; Lassila-Perini, K; Lehti, S; Lindén, T; Luukka, P; Mäenpää, T; Peltola, T; Tuominen, E; Tuominiemi, J; Tuovinen, E; Wendland, L; Talvitie, J; Tuuva, T; Besancon, M; Couderc, F; Dejardin, M; Denegri, D; Fabbro, B; Faure, J L; Favaro, C; Ferri, F; Ganjour, S; Givernaud, A; Gras, P; Hamel de Monchenault, G; Jarry, P; Locci, E; Malcles, J; Rander, J; Rosowsky, A; Titov, M; Baffioni, S; Beaudette, F; Busson, P; Charlot, C; Dahms, T; Dalchenko, M; Dobrzynski, L; Filipovic, N; Florent, A; Granier de Cassagnac, R; Mastrolorenzo, L; Miné, P; Mironov, C; Naranjo, I N; Nguyen, M; Ochando, C; Paganini, P; Regnard, S; Salerno, R; Sauvan, J B; Sirois, Y; Veelken, C; Yilmaz, Y; Zabi, A; Agram, J-L; Andrea, J; Aubin, A; Bloch, D; Brom, J-M; Chabert, E C; Collard, C; Conte, E; Fontaine, J-C; Gelé, D; Goerlach, U; Goetzmann, C; Le Bihan, A-C; Van Hove, P; Gadrat, S; Beauceron, S; Beaupere, N; Boudoul, G; Bouvier, E; Brochet, S; Carrillo Montoya, C A; Chasserat, J; Chierici, R; Contardo, D; Depasse, P; El Mamouni, H; Fan, J; Fay, J; Gascon, S; Gouzevitch, M; Ille, B; Kurca, T; Lethuillier, M; Mirabito, L; Perries, S; Ruiz Alvarez, J D; Sabes, D; Sgandurra, L; Sordini, V; Vander Donckt, M; Verdier, P; Viret, S; Xiao, H; Tsamalaidze, Z; Autermann, C; Beranek, S; Bontenackels, M; Edelhoff, M; Feld, L; Hindrichs, O; Klein, K; Ostapchuk, A; Perieanu, A; Raupach, F; Sammet, J; Schael, S; Weber, H; Wittmer, B; Zhukov, V; Ata, M; Brodski, M; Dietz-Laursonn, E; Duchardt, D; Erdmann, M; Fischer, R; Güth, A; Hebbeker, T; Heidemann, C; Hoepfner, K; Klingebiel, D; Knutzen, S; Kreuzer, P; Merschmeyer, M; Meyer, A; Millet, P; Olschewski, M; Padeken, K; Papacz, P; Reithler, H; Schmitz, S A; Sonnenschein, L; Teyssier, D; Thüer, S; Weber, M; Cherepanov, V; Erdogan, Y; Flügge, G; Geenen, H; Geisler, M; Haj Ahmad, W; Heister, A; Hoehle, F; Kargoll, B; Kress, T; Kuessel, Y; Künsken, A; Lingemann, J; Nowack, A; Nugent, I M; Perchalla, L; Pooth, O; Stahl, A; Asin, I; Bartosik, N; Behr, J; Behrenhoff, W; Behrens, U; Bell, A J; Bergholz, M; Bethani, A; Borras, K; Burgmeier, A; Cakir, A; Calligaris, L; Campbell, A; Choudhury, S; Costanza, F; Diez Pardos, C; Dooling, S; Dorland, T; Eckerlin, G; Eckstein, D; Eichhorn, T; Flucke, G; Garcia, J Garay; Geiser, A; Gunnellini, P; Hauk, J; Hempel, M; Horton, D; Jung, H; Kalogeropoulos, A; Kasemann, M; Katsas, P; Kieseler, J; Kleinwort, C; Krücker, D; Lange, W; Leonard, J; Lipka, K; Lobanov, A; Lohmann, W; Lutz, B; Mankel, R; Marfin, I; Melzer-Pellmann, I-A; Meyer, A B; Mittag, G; Mnich, J; Mussgiller, A; Naumann-Emme, S; Nayak, A; Novgorodova, O; Ntomari, E; Perrey, H; Pitzl, D; Placakyte, R; Raspereza, A; Ribeiro Cipriano, P M; Roland, B; Ron, E; Sahin, M Ö; Salfeld-Nebgen, J; Saxena, P; Schmidt, R; Schoerner-Sadenius, T; Schröder, M; Seitz, C; Spannagel, S; Vargas Trevino, A D R; Walsh, R; Wissing, C; Aldaya Martin, M; Blobel, V; Centis Vignali, M; Draeger, A R; Erfle, J; Garutti, E; 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Musienko, Y; Nahn, S; Newman-Holmes, C; O'Dell, V; Prokofyev, O; Sexton-Kennedy, E; Sharma, S; Soha, A; Spalding, W J; Spiegel, L; Taylor, L; Tkaczyk, S; Tran, N V; Uplegger, L; Vaandering, E W; Vidal, R; Whitbeck, A; Whitmore, J; Yang, F; Acosta, D; Avery, P; Bortignon, P; Bourilkov, D; Carver, M; Cheng, T; Curry, D; Das, S; De Gruttola, M; Di Giovanni, G P; Field, R D; Fisher, M; Furic, I K; Hugon, J; Konigsberg, J; Korytov, A; Kypreos, T; Low, J F; Matchev, K; Milenovic, P; Mitselmakher, G; Muniz, L; Rinkevicius, A; Shchutska, L; Snowball, M; Sperka, D; Yelton, J; Zakaria, M; Hewamanage, S; Linn, S; Markowitz, P; Martinez, G; Rodriguez, J L; Adams, T; Askew, A; Bochenek, J; Diamond, B; Haas, J; Hagopian, S; Hagopian, V; Johnson, K F; Prosper, H; Veeraraghavan, V; Weinberg, M; Baarmand, M M; Hohlmann, M; Kalakhety, H; Yumiceva, F; Adams, M R; Apanasevich, L; Bazterra, V E; Berry, D; Betts, R R; Bucinskaite, I; Cavanaugh, R; Evdokimov, O; Gauthier, L; Gerber, C E; Hofman, D J; Khalatyan, S; Kurt, P; Moon, D H; O'Brien, C; Silkworth, C; Turner, P; Varelas, N; Bilki, B; Clarida, W; Dilsiz, K; Duru, F; Haytmyradov, M; Merlo, J-P; Mermerkaya, H; Mestvirishvili, A; Moeller, A; Nachtman, J; Ogul, H; Onel, Y; Ozok, F; Penzo, A; Rahmat, R; Sen, S; Tan, P; Tiras, E; Wetzel, J; Yi, K; Barnett, B A; Blumenfeld, B; Bolognesi, S; Fehling, D; Gritsan, A V; Maksimovic, P; Martin, C; Swartz, M; Baringer, P; Bean, A; Benelli, G; Bruner, C; Kenny, R P; Malek, M; Murray, M; Noonan, D; Sanders, S; Sekaric, J; Stringer, R; Wang, Q; Wood, J S; Chakaberia, I; Ivanov, A; Khalil, S; Makouski, M; Maravin, Y; Saini, L K; Shrestha, S; Skhirtladze, N; Svintradze, I; Gronberg, J; Lange, D; Rebassoo, F; Wright, D; Baden, A; Belloni, A; Calvert, B; Eno, S C; Gomez, J A; Hadley, N J; Kellogg, R G; Kolberg, T; Lu, Y; Marionneau, M; Mignerey, A C; Pedro, K; Skuja, A; Tonjes, M B; Tonwar, S C; Apyan, A; Barbieri, R; Bauer, G; Busza, W; Cali, I A; Chan, M; Di Matteo, L; Gomez Ceballos, G; Goncharov, M; Gulhan, D; Klute, M; Lai, Y S; Lee, Y-J; Levin, A; Luckey, P D; Ma, T; Paus, C; Ralph, D; Roland, C; Roland, G; Stephans, G S F; Stöckli, F; Sumorok, K; Velicanu, D; Veverka, J; Wyslouch, B; Yang, M; Zanetti, M; Zhukova, V; Dahmes, B; Gude, A; Kao, S C; Klapoetke, K; Kubota, Y; Mans, J; Pastika, N; Rusack, R; Singovsky, A; Tambe, N; Turkewitz, J; Acosta, J G; Oliveros, S; Avdeeva, E; Bloom, K; Bose, S; Claes, D R; Dominguez, A; Gonzalez Suarez, R; Keller, J; Knowlton, D; Kravchenko, I; Lazo-Flores, J; Malik, S; Meier, F; Snow, G R; Zvada, M; Dolen, J; Godshalk, A; Iashvili, I; Kharchilava, A; Kumar, A; Rappoccio, S; Alverson, G; Barberis, E; Baumgartel, D; Chasco, M; Haley, J; Massironi, A; Morse, D M; Nash, D; Orimoto, T; Trocino, D; Wang, R J; Wood, D; Zhang, J; Hahn, K A; Kubik, A; Mucia, N; Odell, N; Pollack, B; Pozdnyakov, A; Schmitt, M; Stoynev, S; Sung, K; Velasco, M; Won, S; Brinkerhoff, A; Chan, K M; Drozdetskiy, A; Hildreth, M; Jessop, C; Karmgard, D J; Kellams, N; Lannon, K; Luo, W; Lynch, S; Marinelli, N; Pearson, T; Planer, M; Ruchti, R; Valls, N; Wayne, M; Wolf, M; Woodard, A; Antonelli, L; Brinson, J; Bylsma, B; Durkin, L S; Flowers, S; Hart, A; Hill, C; Hughes, R; Kotov, K; Ling, T Y; Puigh, D; Rodenburg, M; Smith, G; Winer, B L; Wolfe, H; Wulsin, H W; Driga, O; Elmer, P; Hardenbrook, J; Hebda, P; Hunt, A; Koay, S A; Lujan, P; Marlow, D; Medvedeva, T; Mooney, M; Olsen, J; Piroué, P; Quan, X; Saka, H; Stickland, D; Tully, C; Werner, J S; Zuranski, A; Brownson, E; Mendez, H; Ramirez Vargas, J E; Barnes, V E; Benedetti, D; Bortoletto, D; De Mattia, M; Gutay, L; Hu, Z; Jha, M K; Jones, M; Jung, K; Kress, M; Leonardo, N; Lopes Pegna, D; Maroussov, V; Miller, D H; Neumeister, N; Radburn-Smith, B C; Shi, X; Shipsey, I; Silvers, D; Svyatkovskiy, A; Wang, F; Xie, W; Xu, L; Yoo, H D; Zablocki, J; Zheng, Y; Parashar, N; Stupak, J; Adair, A; Akgun, B; Ecklund, K M; Geurts, F J M; Li, W; Michlin, B; Padley, B P; Redjimi, R; Roberts, J; Zabel, J; Betchart, B; Bodek, A; Covarelli, R; de Barbaro, P; Demina, R; Eshaq, Y; Ferbel, T; Garcia-Bellido, A; Goldenzweig, P; Han, J; Harel, A; Khukhunaishvili, A; Petrillo, G; Vishnevskiy, D; Ciesielski, R; Demortier, L; Goulianos, K; Lungu, G; Mesropian, C; Arora, S; Barker, A; Chou, J P; Contreras-Campana, C; Contreras-Campana, E; Duggan, D; Ferencek, D; Gershtein, Y; Gray, R; Halkiadakis, E; Hidas, D; Kaplan, S; Lath, A; Panwalkar, S; Park, M; Patel, R; Salur, S; Schnetzer, S; Somalwar, S; Stone, R; Thomas, S; Thomassen, P; Walker, M; Rose, K; Spanier, S; York, A; Bouhali, O; Castaneda Hernandez, A; Eusebi, R; Flanagan, W; Gilmore, J; Kamon, T; Khotilovich, V; Krutelyov, V; Montalvo, R; Osipenkov, I; Pakhotin, Y; Perloff, A; Roe, J; Rose, A; Safonov, A; Sakuma, T; Suarez, I; Tatarinov, A; Akchurin, N; Cowden, C; Damgov, J; Dragoiu, C; Dudero, P R; Faulkner, J; Kovitanggoon, K; Kunori, S; Lee, S W; Libeiro, T; Volobouev, I; Appelt, E; Delannoy, A G; Greene, S; Gurrola, A; Johns, W; Maguire, C; Mao, Y; Melo, A; Sharma, M; Sheldon, P; Snook, B; Tuo, S; Velkovska, J; Arenton, M W; Boutle, S; Cox, B; Francis, B; Goodell, J; Hirosky, R; Ledovskoy, A; Li, H; Lin, C; Neu, C; Wood, J; Clarke, C; Harr, R; Karchin, P E; Kottachchi Kankanamge Don, C; Lamichhane, P; Sturdy, J; Belknap, D A; Carlsmith, D; Cepeda, M; Dasu, S; Dodd, L; Duric, S; Friis, E; Hall-Wilton, R; Herndon, M; Hervé, A; Klabbers, P; Lanaro, A; Lazaridis, C; Levine, A; Loveless, R; Mohapatra, A; Ojalvo, I; Perry, T; Pierro, G A; Polese, G; Ross, I; Sarangi, T; Savin, A; Smith, W H; Taylor, D; Verwilligen, P; Vuosalo, C; Woods, N

The inclusive jet cross section for proton-proton collisions at a centre-of-mass energy of 7[Formula: see text] was measured by the CMS Collaboration at the LHC with data corresponding to an integrated luminosity of 5.0[Formula: see text]. The measurement covers a phase space up to 2[Formula: see text] in jet transverse momentum and 2.5 in absolute jet rapidity. The statistical precision of these data leads to stringent constraints on the parton distribution functions of the proton. The data provide important input for the gluon density at high fractions of the proton momentum and for the strong coupling constant at large energy scales. Using predictions from perturbative quantum chromodynamics at next-to-leading order, complemented with electroweak corrections, the constraining power of these data is investigated and the strong coupling constant at the Z boson mass [Formula: see text] is determined to be [Formula: see text], which is in agreement with the world average.

On the elimination of the electronic structure bottleneck in on the fly nonadiabatic dynamics for small to moderate sized (10-15 atom) molecules using fit diabatic representations based solely on ab initio electronic structure data: The photodissociation of phenol

DOE Office of Scientific and Technical Information (OSTI.GOV)

Zhu, Xiaolei, E-mail: virtualzx@gmail.com; Yarkony, David R., E-mail: yarkony@jhu.edu

2016-01-14

In this work, we demonstrate that for moderate sized systems, here a system with 13 atoms, global coupled potential energy surfaces defined for several electronic states over a wide energy range and for distinct regions of nuclear coordinate space characterized by distinct electron configurations, can be constructed with precise energetics and an excellent description of non-adiabatic interactions in all regions. This is accomplished using a recently reported algorithm for constructing quasi-diabatic representations, H{sup d}, of adiabatic electronic states coupled by conical intersections. In this work, the algorithm is used to construct an H{sup d} to describe the photodissociation of phenolmore » from its first and second excited electronic states. The representation treats all 33 internal degrees of freedom in an even handed manner. The ab initio adiabatic electronic structure data used to construct the fit are obtained exclusively from multireference configuration interaction with single and double excitation wave functions comprised of 88 × 10{sup 6} configuration state functions, at geometries determined by quasi-classical trajectories. Since the algorithm uses energy gradients and derivative couplings in addition to electronic energies to construct H{sup d}, data at only 7379 nuclear configurations are required to construct a representation, which describes all nuclear configurations involved in H atom photodissociation to produce the phenoxyl radical in its ground or first excited electronic state, with a mean unsigned energy error of 202.9 cm{sup −1} for electronic energies <60 000 cm{sup −1}.« less

Subsystem real-time time dependent density functional theory.

PubMed

Krishtal, Alisa; Ceresoli, Davide; Pavanello, Michele

2015-04-21

We present the extension of Frozen Density Embedding (FDE) formulation of subsystem Density Functional Theory (DFT) to real-time Time Dependent Density Functional Theory (rt-TDDFT). FDE is a DFT-in-DFT embedding method that allows to partition a larger Kohn-Sham system into a set of smaller, coupled Kohn-Sham systems. Additional to the computational advantage, FDE provides physical insight into the properties of embedded systems and the coupling interactions between them. The extension to rt-TDDFT is done straightforwardly by evolving the Kohn-Sham subsystems in time simultaneously, while updating the embedding potential between the systems at every time step. Two main applications are presented: the explicit excitation energy transfer in real time between subsystems is demonstrated for the case of the Na4 cluster and the effect of the embedding on optical spectra of coupled chromophores. In particular, the importance of including the full dynamic response in the embedding potential is demonstrated.

Are trinuclear superhalogens promising candidates for building blocks of novel magnetic materials? A theoretical prospect from combined broken-symmetry density functional theory and ab initio study.

PubMed

Yu, Yang; Li, Chen; Yin, Bing; Li, Jian-Li; Huang, Yuan-He; Wen, Zhen-Yi; Jiang, Zhen-Yi

2013-08-07

The structures, relative stabilities, vertical electron detachment energies, and magnetic properties of a series of trinuclear clusters are explored via combined broken-symmetry density functional theory and ab initio study. Several exchange-correlation functionals are utilized to investigate the effects of different halogen elements and central atoms on the properties of the clusters. These clusters are shown to possess stronger superhalogen properties than previously reported dinuclear superhalogens. The calculated exchange coupling constants indicate the antiferromagnetic coupling between the transition metal ions. Spin density analysis demonstrates the importance of spin delocalization in determining the strengths of various couplings. Spin frustration is shown to occur in some of the trinuclear superhalogens. The coexistence of strong superhalogen properties and spin frustration implies the possibility of trinuclear superhalogens working as the building block of new materials of novel magnetic properties.

Exciton Polaritons in a Two-Dimensional Lieb Lattice with Spin-Orbit Coupling

NASA Astrophysics Data System (ADS)

Whittaker, C. E.; Cancellieri, E.; Walker, P. M.; Gulevich, D. R.; Schomerus, H.; Vaitiekus, D.; Royall, B.; Whittaker, D. M.; Clarke, E.; Iorsh, I. V.; Shelykh, I. A.; Skolnick, M. S.; Krizhanovskii, D. N.

2018-03-01

We study exciton polaritons in a two-dimensional Lieb lattice of micropillars. The energy spectrum of the system features two flat bands formed from S and Px ,y photonic orbitals, into which we trigger bosonic condensation under high power excitation. The symmetry of the orbital wave functions combined with photonic spin-orbit coupling gives rise to emission patterns with pseudospin texture in the flat band condensates. Our Letter shows the potential of polariton lattices for emulating flat band Hamiltonians with spin-orbit coupling, orbital degrees of freedom, and interactions.

Exciton Polaritons in a Two-Dimensional Lieb Lattice with Spin-Orbit Coupling.

PubMed

Whittaker, C E; Cancellieri, E; Walker, P M; Gulevich, D R; Schomerus, H; Vaitiekus, D; Royall, B; Whittaker, D M; Clarke, E; Iorsh, I V; Shelykh, I A; Skolnick, M S; Krizhanovskii, D N

2018-03-02

We study exciton polaritons in a two-dimensional Lieb lattice of micropillars. The energy spectrum of the system features two flat bands formed from S and P_{x,y} photonic orbitals, into which we trigger bosonic condensation under high power excitation. The symmetry of the orbital wave functions combined with photonic spin-orbit coupling gives rise to emission patterns with pseudospin texture in the flat band condensates. Our Letter shows the potential of polariton lattices for emulating flat band Hamiltonians with spin-orbit coupling, orbital degrees of freedom, and interactions.

Pseudo Jahn-Teller coupling in trioxides XO3(0,1,-1) with 22 and 23 valence electrons

NASA Astrophysics Data System (ADS)

Grein, Friedrich

2013-05-01

D3h and C2v geometries and energies, vertical excitation energies, as well as minimal energy paths as function of the O1(z)-X-O2 angle α were obtained for XO3(0,1,-1) (X = B, Al, Ga; C, Si, Ge; N, P, As; S, Se) molecules and ions with 22 and 23 valence electrons (VE), using density functional theory (DFT), coupled cluster with single and double substitutions with noniterative triple excitations (CCSD(T)), equation of motion (EOM)-CCSD, time-dependent DFT, and multi-reference configuration interaction methods. It is shown that pseudo Jahn-Teller (PJT) coupling increases as the central atom X becomes heavier, due to decreases in excitation energies. As is well known for CO3, the excited 1E' states of the 22 VE systems SiO3, GeO3; NO_3 ^ +, PO3+, AsO3+; BO3-, AlO3-, GaO3- have strong vibronic coupling with the 1A1' ground state via the e' vibrational modes, leading to a C2v minimum around α = 145°. For first and second row X atoms, there is an additional D3h minimum (α = 120°). Interacting excited states have minima around 135°. In the 23 VE systems CO3-, SiO3-; NO3, PO3; SO3+, coupling of the excited 2E' with the 2A2' ground state via the e' mode does not generate a C2v state. Minima of interacting excited states are close to 120°. However, due to very strong PJT coupling, a double-well potential is predicted for GeO3-, AsO3, and SeO3+, with a saddle point at D3h symmetry. Interaction of the b2 highest occupied molecular orbital with the b2 lowest unoccupied molecular orbital, both oxygen lone pair molecular orbitals, is seen as the reason for the C2v stabilization of 22 VE molecules.

Gearbox Reliability Collaborative Analytic Formulation for the Evaluation of Spline Couplings

DOE Office of Scientific and Technical Information (OSTI.GOV)

Guo, Yi; Keller, Jonathan; Errichello, Robert

2013-12-01

Gearboxes in wind turbines have not been achieving their expected design life; however, they commonly meet and exceed the design criteria specified in current standards in the gear, bearing, and wind turbine industry as well as third-party certification criteria. The cost of gearbox replacements and rebuilds, as well as the down time associated with these failures, has elevated the cost of wind energy. The National Renewable Energy Laboratory (NREL) Gearbox Reliability Collaborative (GRC) was established by the U.S. Department of Energy in 2006; its key goal is to understand the root causes of premature gearbox failures and improve their reliabilitymore » using a combined approach of dynamometer testing, field testing, and modeling. As part of the GRC program, this paper investigates the design of the spline coupling often used in modern wind turbine gearboxes to connect the planetary and helical gear stages. Aside from transmitting the driving torque, another common function of the spline coupling is to allow the sun to float between the planets. The amount the sun can float is determined by the spline design and the sun shaft flexibility subject to the operational loads. Current standards address spline coupling design requirements in varying detail. This report provides additional insight beyond these current standards to quickly evaluate spline coupling designs.« less

Scale-invariant curvature fluctuations from an extended semiclassical gravity

DOE Office of Scientific and Technical Information (OSTI.GOV)

Pinamonti, Nicola, E-mail: pinamont@dima.unige.it, E-mail: siemssen@dima.unige.it; INFN Sezione di Genova, Via Dodecaneso 33, 16146 Genova; Siemssen, Daniel, E-mail: pinamont@dima.unige.it, E-mail: siemssen@dima.unige.it

2015-02-15

We present an extension of the semiclassical Einstein equations which couple n-point correlation functions of a stochastic Einstein tensor to the n-point functions of the quantum stress-energy tensor. We apply this extension to calculate the quantum fluctuations during an inflationary period, where we take as a model a massive conformally coupled scalar field on a perturbed de Sitter space and describe how a renormalization independent, almost-scale-invariant power spectrum of the scalar metric perturbation is produced. Furthermore, we discuss how this model yields a natural basis for the calculation of non-Gaussianities of the considered metric fluctuations.

Functional renormalization group and Kohn-Sham scheme in density functional theory

NASA Astrophysics Data System (ADS)

Liang, Haozhao; Niu, Yifei; Hatsuda, Tetsuo

2018-04-01

Deriving accurate energy density functional is one of the central problems in condensed matter physics, nuclear physics, and quantum chemistry. We propose a novel method to deduce the energy density functional by combining the idea of the functional renormalization group and the Kohn-Sham scheme in density functional theory. The key idea is to solve the renormalization group flow for the effective action decomposed into the mean-field part and the correlation part. Also, we propose a simple practical method to quantify the uncertainty associated with the truncation of the correlation part. By taking the φ4 theory in zero dimension as a benchmark, we demonstrate that our method shows extremely fast convergence to the exact result even for the highly strong coupling regime.

Vortex jump behavior in coupled nanomagnetic heterostructures

DOE Office of Scientific and Technical Information (OSTI.GOV)

Zhang, S.; Phatak, C., E-mail: cd@anl.gov; Petford-Long, A. K.

2014-11-24

The spin configuration and magnetic behavior in patterned nanostructures can be controlled by manipulating the interplay between the competing energy terms. This in turn requires fundamental knowledge of the magnetic interactions at the local nanometer scale. Here, we report on the spin structure and magnetization behavior of patterned discs containing exchange coupled ferromagnetic layers with additional exchange bias to an antiferromagnetic layer. The magnetization reversal was explored by direct local visualization of the domain behavior using in-situ Lorentz transmission electron microscopy, from which quantitative magnetic induction maps were reconstructed. The roles of the main competing energy terms were elucidated andmore » the reversal mechanism was identified as a coupled phenomenon of incoherent rotation in the exchange-biased layer and localized vortex nucleation and discontinuous propagation in the free layer, including an anomalous jump in the trajectory. The observations were supported by micromagnetic simulations and modeled phase shift simulations. The work presented here provides fundamental insights into opportunities for macroscopic control of the energy landscape of magnetic heterostructures for functional applications.« less

Vortex jump behavior in coupled nanomagnetic heterostructures

NASA Astrophysics Data System (ADS)

Zhang, S.; Petford-Long, A. K.; Heinonen, O.; Phatak, C.

2014-11-01

The spin configuration and magnetic behavior in patterned nanostructures can be controlled by manipulating the interplay between the competing energy terms. This in turn requires fundamental knowledge of the magnetic interactions at the local nanometer scale. Here, we report on the spin structure and magnetization behavior of patterned discs containing exchange coupled ferromagnetic layers with additional exchange bias to an antiferromagnetic layer. The magnetization reversal was explored by direct local visualization of the domain behavior using in-situ Lorentz transmission electron microscopy, from which quantitative magnetic induction maps were reconstructed. The roles of the main competing energy terms were elucidated and the reversal mechanism was identified as a coupled phenomenon of incoherent rotation in the exchange-biased layer and localized vortex nucleation and discontinuous propagation in the free layer, including an anomalous jump in the trajectory. The observations were supported by micromagnetic simulations and modeled phase shift simulations. The work presented here provides fundamental insights into opportunities for macroscopic control of the energy landscape of magnetic heterostructures for functional applications.

Noncovalent Interactions of DNA Bases with Naphthalene and Graphene.

PubMed

Cho, Yeonchoo; Min, Seung Kyu; Yun, Jeonghun; Kim, Woo Youn; Tkatchenko, Alexandre; Kim, Kwang S

2013-04-09

The complexes of a DNA base bound to graphitic systems are studied. Considering naphthalene as the simplest graphitic system, DNA base-naphthalene complexes are scrutinized at high levels of ab initio theory including coupled cluster theory with singles, doubles, and perturbative triples excitations [CCSD(T)] at the complete basis set (CBS) limit. The stacked configurations are the most stable, where the CCSD(T)/CBS binding energies of guanine, adenine, thymine, and cytosine are 9.31, 8.48, 8.53, 7.30 kcal/mol, respectively. The energy components are investigated using symmetry-adapted perturbation theory based on density functional theory including the dispersion energy. We compared the CCSD(T)/CBS results with several density functional methods applicable to periodic systems. Considering accuracy and availability, the optB86b nonlocal functional and the Tkatchenko-Scheffler functional are used to study the binding energies of nucleobases on graphene. The predicted values are 18-24 kcal/mol, though many-body effects on screening and energy need to be further considered.

Micromagnetic analysis of current-induced domain wall motion in a bilayer nanowire with synthetic antiferromagnetic coupling

DOE Office of Scientific and Technical Information (OSTI.GOV)

Komine, Takashi, E-mail: komine@mx.ibaraki.ac.jp; Aono, Tomosuke

We demonstrate current-induced domain wall motion in bilayer nanowire with synthetic antiferromagnetic (SAF) coupling by modeling two body problems for motion equations of domain wall. The influence of interlayer exchange coupling and magnetostatic interactions on current-induced domain wall motion in SAF nanowires was also investigated. By assuming the rigid wall model for translational motion, the interlayer exchange coupling and the magnetostatic interaction between walls and domains in SAF nanowires enhances domain wall speed without any spin-orbit-torque. The enhancement of domain wall speed was discussed by energy distribution as a function of wall angle configuration in bilayer nanowires.

Predicting RNA 3D structure using a coarse-grain helix-centered model

PubMed Central

Kerpedjiev, Peter; Höner zu Siederdissen, Christian; Hofacker, Ivo L.

2015-01-01

A 3D model of RNA structure can provide information about its function and regulation that is not possible with just the sequence or secondary structure. Current models suffer from low accuracy and long running times and either neglect or presume knowledge of the long-range interactions which stabilize the tertiary structure. Our coarse-grained, helix-based, tertiary structure model operates with only a few degrees of freedom compared with all-atom models while preserving the ability to sample tertiary structures given a secondary structure. It strikes a balance between the precision of an all-atom tertiary structure model and the simplicity and effectiveness of a secondary structure representation. It provides a simplified tool for exploring global arrangements of helices and loops within RNA structures. We provide an example of a novel energy function relying only on the positions of stems and loops. We show that coupling our model to this energy function produces predictions as good as or better than the current state of the art tools. We propose that given the wide range of conformational space that needs to be explored, a coarse-grain approach can explore more conformations in less iterations than an all-atom model coupled to a fine-grain energy function. Finally, we emphasize the overarching theme of providing an ensemble of predicted structures, something which our tool excels at, rather than providing a handful of the lowest energy structures. PMID:25904133

Near-barrier Fusion Evaporation and Fission of 28Si+174Yb and 32S+170Er

NASA Astrophysics Data System (ADS)

Wang, Dongxi; Lin, Chengjian; Jia, Huiming; Ma, Nanru; Sun, Lijie; Xu, Xinxing; Yang, Lei; Yang, Feng; Zhang, Huanqiao; Bao, Pengfei

2017-11-01

Fusion evaporation residues and fission fragments have been measured, respectively, at energies around the Coulomb barrier for the 28Si+174Yb and 32S+170Er systems forming the same compound nucleus 202Po. The excitation function of fusion evaporation, fission as well as capture reactions were deduced. Coupled-channels analyses reveal that couplings to the deformations of targets and the two-phonon states of projectiles contribute much to the enhancement of capture cross sections at sub-barrier energies. The mass and total kinetic energy of fission fragments were deduced by the time-difference method assuming full momentum transfer in a two-body kinematics. The mass-energy and mass-angle distributions were obtained and no obvious quasi-fission components were observed in this bombarding energy range. Further, mass distributions of fission fragments were fitted to extract their widths. Results show that the mass widths decrease monotonically with decreasing energy, but might start to increase when Ec.m./VB < 0.95 for both systems.

Mass Spectrometric and Langmuir Probe Measurements in Inductively Coupled Plasmas in Ar, CHF3/Ar and CHF3/Ar/O2 Mixtures

NASA Technical Reports Server (NTRS)

Kim, J. S.; Rao, M. V. V. S.; Cappelli, M. A.; Sharma, S. P.; Meyyappan, M.; Arnold, Jim (Technical Monitor)

2000-01-01

Absolute fluxes and energy distributions of ions in inductively coupled plasmas of Ar, CHF3/Ar, and CHF3/Ar/O2 have been measured. These plasmas were generated in a Gaseous Electronics Conference (GEC) cell modified for inductive coupling at pressures 10-50 mTorr and 100-300 W of 13.56 MHz radio frequency (RF) power in various feedgas mixtures. In pure Ar plasmas, the Ar(+) flux increases linearly with pressure as well as RF-power. Total ion flux in CHF3 mixtures decreases with increase in pressure and also CHF3 concentration. Relative ion fluxes observed in the present studies are analyzed with the help of available cross sections for electron impact ionization and charge-exchange ion-molecule reactions. Measurements of plasma potential, electron and ion number densities, electron energy distribution function, and mean electron energy have also been made in the center of the plasma with a RF compensated Langmuir probe. Plasma potential values are compared with the mean ion energies determined from the measured ion energy distributions and are consistent. Electron temperature, plasma potential, and mean ion energy vary inversely with pressure, but increase with CHF3 content in the mixture.

A proposed simulation method for directed self-assembly of nanographene

NASA Astrophysics Data System (ADS)

Geraets, J. A.; Baldwin, J. P. C.; Twarock, R.; Hancock, Y.

2017-09-01

A methodology for predictive kinetic self-assembly modeling of bottom-up chemical synthesis of nanographene is proposed. The method maintains physical transparency in using a novel array format to efficiently store molecule information and by using array operations to determine reaction possibilities. Within a minimal model approach, the parameter space for the bond activation energies (i.e. molecule functionalization) at fixed reaction temperature and initial molecule concentrations is explored. Directed self-assembly of nanographene from functionalized tetrabenzanthracene and benzene is studied with regions in the activation energy phase-space showing length-to-width ratio tunability. The degree of defects and reaction reproducibility in the simulations is also determined, with the rate of functionalized benzene addition providing additional control of the dimension and quality of the nanographene. Comparison of the reaction energetics to available density functional theory data suggests the synthesis may be experimentally tenable using aryl-halide cross-coupling and noble metal surface-assisted catalysis. With full access to the intermediate reaction network and with dynamic coupling to density functional theory-informed tight-binding simulation, the method is proposed as a computationally efficient means towards detailed simulation-driven design of new nanographene systems.

A test of the significance of intermolecular vibrational coupling in isotopic fractionation

DOE PAGES

Herman, Michael F.; Currier, Robert P.; Peery, Travis B.; ...

2017-07-15

Intermolecular coupling of dipole moments is studied for a model system consisting of two diatomic molecules (AB monomers) arranged co-linearly and which can form non-covalently bound dimers. The dipolar coupling is a function of the bond length in each molecule as well as of the distance between the centers-of-mass of the two molecules. The calculations show that intermolecular coupling of the vibrations results in an isotope-dependent modification of the AB-AB intermolecular potential. This in turn alters the energies of the low-lying bound states of the dimers, producing isotope-dependent changes in the AB-AB dimer partition function. Explicit inclusion of intermolecular vibrationalmore » coupling then changes the predicted gas-dimer isotopic fractionation. In addition, a mass dependence in the intermolecular potential can also result in changes in the number of bound dimer states in an equilibrium mixture. This in turn leads to a significant dimer population shift in the model monomer-dimer equilibrium system considered here. Finally, the results suggest that intermolecular coupling terms should be considered when probing the origins of isotopic fractionation.« less

Direct observation and theory of trajectory-dependent electronic energy losses in medium-energy ion scattering.

PubMed

Hentz, A; Parkinson, G S; Quinn, P D; Muñoz-Márquez, M A; Woodruff, D P; Grande, P L; Schiwietz, G; Bailey, P; Noakes, T C Q

2009-03-06

The energy spectrum associated with scattering of 100 keV H+ ions from the outermost few atomic layers of Cu(111) in different scattering geometries provides direct evidence of trajectory-dependent electronic energy loss. Theoretical simulations, combining standard Monte Carlo calculations of the elastic scattering trajectories with coupled-channel calculations to describe inner-shell ionization and excitation as a function of impact parameter, reproduce the effects well and provide a means for far more complete analysis of medium-energy ion scattering data.

Parity oscillations and photon correlation functions in the Z2-U (1 ) Dicke model at a finite number of atoms or qubits

NASA Astrophysics Data System (ADS)

Yi-Xiang, Yu; Ye, Jinwu; Zhang, CunLin

2016-08-01

Four standard quantum optics models, that is, the Rabi, Dicke, Jaynes-Cummings, and Tavis-Cummings models, were proposed by physicists many decades ago. Despite their relative simple forms and many previous theoretical works, their physics at a finite N , especially inside the superradiant regime, remain unknown. In this work, by using the strong-coupling expansion and exact diagonalization (ED), we study the Z2-U(1 ) Dicke model with independent rotating-wave coupling g and counterrotating-wave coupling g' at a finite N . This model includes the four standard quantum optics models as its various special limits. We show that in the superradiant phase, the system's energy levels are grouped into doublets with even and odd parity. Any anisotropy β =g'/g ≠1 leads to the oscillation of parities in both the ground and excited doublets as the atom-photon coupling strength increases. The oscillations will be pushed to the infinite coupling strength in the isotropic Z2 limit β =1 . We find nearly perfect agreement between the strong-coupling expansion and the ED in the superradiant regime when β is not too small. We also compute the photon correlation functions, squeezing spectrum, and number correlation functions that can be measured by various standard optical techniques.

Coordinated Optimization of Visual Cortical Maps (I) Symmetry-based Analysis

PubMed Central

Reichl, Lars; Heide, Dominik; Löwel, Siegrid; Crowley, Justin C.; Kaschube, Matthias; Wolf, Fred

2012-01-01

In the primary visual cortex of primates and carnivores, functional architecture can be characterized by maps of various stimulus features such as orientation preference (OP), ocular dominance (OD), and spatial frequency. It is a long-standing question in theoretical neuroscience whether the observed maps should be interpreted as optima of a specific energy functional that summarizes the design principles of cortical functional architecture. A rigorous evaluation of this optimization hypothesis is particularly demanded by recent evidence that the functional architecture of orientation columns precisely follows species invariant quantitative laws. Because it would be desirable to infer the form of such an optimization principle from the biological data, the optimization approach to explain cortical functional architecture raises the following questions: i) What are the genuine ground states of candidate energy functionals and how can they be calculated with precision and rigor? ii) How do differences in candidate optimization principles impact on the predicted map structure and conversely what can be learned about a hypothetical underlying optimization principle from observations on map structure? iii) Is there a way to analyze the coordinated organization of cortical maps predicted by optimization principles in general? To answer these questions we developed a general dynamical systems approach to the combined optimization of visual cortical maps of OP and another scalar feature such as OD or spatial frequency preference. From basic symmetry assumptions we obtain a comprehensive phenomenological classification of possible inter-map coupling energies and examine representative examples. We show that each individual coupling energy leads to a different class of OP solutions with different correlations among the maps such that inferences about the optimization principle from map layout appear viable. We systematically assess whether quantitative laws resembling experimental observations can result from the coordinated optimization of orientation columns with other feature maps. PMID:23144599

Control strategy for a variable-speed wind energy conversion system

NASA Technical Reports Server (NTRS)

Jacob, A.; Veillette, D.; Rajagopalan, V.

1979-01-01

A control concept for a variable-speed wind energy conversion system is proposed, for which a self-exited asynchronous cage generator is used along with a system of thyristor converters. The control loops are the following: (1) regulation of the entrainment speed as function of available mechanical energy by acting on the resistance couple of the asynchronous generator; (2) control of electric power delivered to the asynchronous machine, functioning as a motor, for start-up of the vertical axis wind converter; and (3) limitation of the slip value, and by consequence, of the induction currents in the presence of sudden variations of input parameters.

On-top density functionals for the short-range dynamic correlation between electrons of opposite and parallel spin

NASA Astrophysics Data System (ADS)

Hollett, Joshua W.; Pegoretti, Nicholas

2018-04-01

Separate, one-parameter, on-top density functionals are derived for the short-range dynamic correlation between opposite and parallel-spin electrons, in which the electron-electron cusp is represented by an exponential function. The combination of both functionals is referred to as the Opposite-spin exponential-cusp and Fermi-hole correction (OF) functional. The two parameters of the OF functional are set by fitting the ionization energies and electron affinities, of the atoms He to Ar, predicted by ROHF in combination with the OF functional to the experimental values. For ionization energies, the overall performance of ROHF-OF is better than completely renormalized coupled-cluster [CR-CC(2,3)] and better than, or as good as, conventional density functional methods. For electron affinities, the overall performance of ROHF-OF is less impressive. However, for both ionization energies and electron affinities of third row atoms, the mean absolute error of ROHF-OF is only 3 kJ mol-1.

Visualization of Nanoplasmonic Coupling to Molecular Orbital in Light Emission Induced by Tunneling Electrons.

PubMed

Yu, Arthur; Li, Shaowei; Wang, Hui; Chen, Siyu; Wu, Ruqian; Ho, W

2018-05-09

The coupling between localized plasmon and molecular orbital in the light emission from a metallic nanocavity has been directly detected and imaged with sub-0.1 nm resolution. The light emission intensity was enhanced when the energy difference between the tunneling electrons and the lowest unoccupied molecular orbital (LUMO) of an azulene molecule matches the energy of a plasmon mode of the nanocavity defined by the Ag-tip and Ag (110) substrate of a scanning tunneling microscope (STM). The spatially resolved image of the light emission intensity matches the spatial distribution of the LUMO obtained by scanning tunneling spectroscopy (STS) and density functional theory (DFT) calculations. Our results highlight the near-field coupling of a molecular orbital to the radiative decay of a plasmonic excitation in a confined nanoscale junction.

Soft-Rotator Coupled Channels Global Optical Potential for A=24-122 Mass Region Nuclides up to 200-MeV Incident Nucleon Energies

DOE Office of Scientific and Technical Information (OSTI.GOV)

Soukhovitski, Efrem Sh.; Chiba, Satoshi; Lee, Jeong-Yeon

2005-05-24

A coupled-channels optical model with a coupling scheme based on nuclear wave functions of the soft-rotator model was applied to analyze experimental nucleon-nucleus interaction data for even-even nuclides with mass number A=24-122. We found that all the available data (total cross sections, angular distributions of elastically and inelastically scattered nucleons, and reaction cross sections) for these nuclides can be described to a good accuracy using an optical potential having smooth dependencies of potential values, radii, and diffuseness on the mass number. The individual properties of the target nuclides are accounted for by individuality of the nuclear Hamiltonian parameters, adjusted tomore » reproduce the low-lying collective level structure, Fermi energies, and deformation parameters.« less

Spectral densities for Frenkel exciton dynamics in molecular crystals: A TD-DFTB approach

NASA Astrophysics Data System (ADS)

Plötz, Per-Arno; Megow, Jörg; Niehaus, Thomas; Kühn, Oliver

2017-02-01

Effects of thermal fluctuations on the electronic excitation energies and intermonomeric Coulomb couplings are investigated for a perylene-tetracarboxylic-diimide crystal. To this end, time dependent density functional theory based tight binding (TD-DFTB) in the linear response formulation is used in combination with electronic ground state classical molecular dynamics. As a result, a parametrized Frenkel exciton Hamiltonian is obtained, with the effect of exciton-vibrational coupling being described by spectral densities. Employing dynamically defined normal modes, these spectral densities are analyzed in great detail, thus providing insight into the effect of specific intramolecular motions on excitation energies and Coulomb couplings. This distinguishes the present method from approaches using fixed transition densities. The efficiency by which intramolecular contributions to the spectral density can be calculated is a clear advantage of this method as compared with standard TD-DFT.

Spectral broadening of optical transitions in InAs/GaAs coupled quantum dot pairs

NASA Astrophysics Data System (ADS)

Kumar, P.; Czarnocki, C.; Jennings, C.; Casara, J.; Monteros, A. L.; Zahbihi, N.; Scheibner, M.; Economou, S. E.; Bracker, A. S.; Pursley, B. C.; Gammon, D.; Carter, S. G.

The optical transitions in InAs/GaAs coupled quantum dot (CQD) pairs are investigated experimentally. These coupled dot systems provide new means to study the interaction of quantum states with the mechanical modes of the crystal environment. Here, the line width and line shape of CQD optical transitions are analyzed in detail as a function of temperature, excitation power, excitation energy, and tunnel coupling strength. A significant line broadening, up to 25 times the typical lifetime-limited linewidth of single-dot excitons, is being observed at level anti-crossings where the coherent tunnel coupling between spatially direct and indirect exciton states is considerable. The experimental observations are compared with theoretical predictions where linewidth broadening at anti-crossings is attributed to the phonon assisted transitions, and found to be strongly dependent on the energy splitting of the two exciton branches. This work focuses on understanding the linewidth broadening due to the pure dephasing, and fundamental aspects of the interaction of these systems with the local environment. This work was supported by the Defense Threat Reduction Agency, Basic Research Award HDTRA1-15-1-0011.

CC2 oscillator strengths within the local framework for calculating excitation energies (LoFEx).

PubMed

Baudin, Pablo; Kjærgaard, Thomas; Kristensen, Kasper

2017-04-14

In a recent work [P. Baudin and K. Kristensen, J. Chem. Phys. 144, 224106 (2016)], we introduced a local framework for calculating excitation energies (LoFEx), based on second-order approximated coupled cluster (CC2) linear-response theory. LoFEx is a black-box method in which a reduced excitation orbital space (XOS) is optimized to provide coupled cluster (CC) excitation energies at a reduced computational cost. In this article, we present an extension of the LoFEx algorithm to the calculation of CC2 oscillator strengths. Two different strategies are suggested, in which the size of the XOS is determined based on the excitation energy or the oscillator strength of the targeted transitions. The two strategies are applied to a set of medium-sized organic molecules in order to assess both the accuracy and the computational cost of the methods. The results show that CC2 excitation energies and oscillator strengths can be calculated at a reduced computational cost, provided that the targeted transitions are local compared to the size of the molecule. To illustrate the potential of LoFEx for large molecules, both strategies have been successfully applied to the lowest transition of the bivalirudin molecule (4255 basis functions) and compared with time-dependent density functional theory.

Coupling-parameter expansion in thermodynamic perturbation theory.

PubMed

Ramana, A Sai Venkata; Menon, S V G

2013-02-01

An approach to the coupling-parameter expansion in the liquid state theory of simple fluids is presented by combining the ideas of thermodynamic perturbation theory and integral equation theories. This hybrid scheme avoids the problems of the latter in the two phase region. A method to compute the perturbation series to any arbitrary order is developed and applied to square well fluids. Apart from the Helmholtz free energy, the method also gives the radial distribution function and the direct correlation function of the perturbed system. The theory is applied for square well fluids of variable ranges and compared with simulation data. While the convergence of perturbation series and the overall performance of the theory is good, improvements are needed for potentials with shorter ranges. Possible directions for further developments in the coupling-parameter expansion are indicated.

Generalized valence bond description of the ground states (X(1)Σg(+)) of homonuclear pnictogen diatomic molecules: N2, P2, and As2.

PubMed

Xu, Lu T; Dunning, Thom H

2015-06-09

The ground state, X1Σg+, of N2 is a textbook example of a molecule with a triple bond consisting of one σ and two π bonds. This assignment, which is usually rationalized using molecular orbital (MO) theory, implicitly assumes that the spins of the three pairs of electrons involved in the bonds are singlet-coupled (perfect pairing). However, for a six-electron singlet state, there are five distinct ways to couple the electron spins. The generalized valence bond (GVB) wave function lifts this restriction, including all of the five spin functions for the six electrons involved in the bond. For N2, we find that the perfect pairing spin function is indeed dominant at Re but that it becomes progressively less so from N2 to P2 and As2. Although the perfect pairing spin function is still the most important spin function in P2, the importance of a quasi-atomic spin function, which singlet couples the spins of the electrons in the σ orbitals while high spin coupling those of the electrons in the π orbitals on each center, has significantly increased relative to N2 and, in As2, the perfect pairing and quasi-atomic spin couplings are on essentially the same footing. This change in the spin coupling of the electrons in the bonding orbitals down the periodic table may contribute to the rather dramatic decrease in the strengths of the Pn2 bonds from N2 to As2 as well as in the increase in their chemical reactivity and should be taken into account in more detailed analyses of the bond energies in these species. We also compare the spin coupling in N2 with that in C2, where the quasi-atomic spin coupling dominants around Re.

Vertex functions at finite momentum: Application to antiferromagnetic quantum criticality

NASA Astrophysics Data System (ADS)

Wölfle, Peter; Abrahams, Elihu

2016-02-01

We analyze the three-point vertex function that describes the coupling of fermionic particle-hole pairs in a metal to spin or charge fluctuations at nonzero momentum. We consider Ward identities, which connect two-particle vertex functions to the self-energy, in the framework of a Hubbard model. These are derived using conservation laws following from local symmetries. The generators considered are the spin density and particle density. It is shown that at certain antiferromagnetic critical points, where the quasiparticle effective mass is diverging, the vertex function describing the coupling of particle-hole pairs to the spin density Fourier component at the antiferromagnetic wave vector is also divergent. Then we give an explicit calculation of the irreducible vertex function for the case of three-dimensional antiferromagnetic fluctuations, and show that it is proportional to the diverging quasiparticle effective mass.

Extracting electron transfer coupling elements from constrained density functional theory

DOE Office of Scientific and Technical Information (OSTI.GOV)

Wu Qin; Van Voorhis, Troy

2006-10-28

Constrained density functional theory (DFT) is a useful tool for studying electron transfer (ET) reactions. It can straightforwardly construct the charge-localized diabatic states and give a direct measure of the inner-sphere reorganization energy. In this work, a method is presented for calculating the electronic coupling matrix element (H{sub ab}) based on constrained DFT. This method completely avoids the use of ground-state DFT energies because they are known to irrationally predict fractional electron transfer in many cases. Instead it makes use of the constrained DFT energies and the Kohn-Sham wave functions for the diabatic states in a careful way. Test calculationsmore » on the Zn{sub 2}{sup +} and the benzene-Cl atom systems show that the new prescription yields reasonable agreement with the standard generalized Mulliken-Hush method. We then proceed to produce the diabatic and adiabatic potential energy curves along the reaction pathway for intervalence ET in the tetrathiafulvalene-diquinone (Q-TTF-Q) anion. While the unconstrained DFT curve has no reaction barrier and gives H{sub ab}{approx_equal}17 kcal/mol, which qualitatively disagrees with experimental results, the H{sub ab} calculated from constrained DFT is about 3 kcal/mol and the generated ground state has a barrier height of 1.70 kcal/mol, successfully predicting (Q-TTF-Q){sup -} to be a class II mixed-valence compound.« less

Energy-based fatigue model for shape memory alloys including thermomechanical coupling

NASA Astrophysics Data System (ADS)

Zhang, Yahui; Zhu, Jihong; Moumni, Ziad; Van Herpen, Alain; Zhang, Weihong

2016-03-01

This paper is aimed at developing a low cycle fatigue criterion for pseudoelastic shape memory alloys to take into account thermomechanical coupling. To this end, fatigue tests are carried out at different loading rates under strain control at room temperature using NiTi wires. Temperature distribution on the specimen is measured using a high speed thermal camera. Specimens are tested to failure and fatigue lifetimes of specimens are measured. Test results show that the fatigue lifetime is greatly influenced by the loading rate: as the strain rate increases, the fatigue lifetime decreases. Furthermore, it is shown that the fatigue cracks initiate when the stored energy inside the material reaches a critical value. An energy-based fatigue criterion is thus proposed as a function of the irreversible hysteresis energy of the stabilized cycle and the loading rate. Fatigue life is calculated using the proposed model. The experimental and computational results compare well.

DOE Office of Scientific and Technical Information (OSTI.GOV)

Nelson, Tammie Renee; Fernandez Alberti, Sebastian; Roitberg, Adrian

The efficiency of materials developed for solar energy and technological applications depends on the interplay between molecular architecture and light-induced electronic energy redistribution. The spatial localization of electronic excitations is very sensitive to molecular distortions. Vibrational nuclear motions can couple to electronic dynamics driving changes in localization. The electronic energy transfer among multiple chromophores arises from several distinct mechanisms that can give rise to experimentally measured signals. Atomistic simulations of coupled electron-vibrational dynamics can help uncover the nuclear motions directing energy flow. Through careful analysis of excited state wave function evolution and a useful fragmenting of multichromophore systems, through-bond transportmore » and exciton hopping (through-space) mechanisms can be distinguished. Such insights are crucial in the interpretation of fluorescence anisotropy measurements and can aid materials design. Finally, this Perspective highlights the interconnected vibrational and electronic motions at the foundation of nonadiabatic dynamics where nuclear motions, including torsional rotations and bond vibrations, drive electronic transitions.« less

DOE Office of Scientific and Technical Information (OSTI.GOV)

Ko, L.F.

Calculations for the two-point correlation functions in the scaling limit for two statistical models are presented. In Part I, the Ising model with a linear defect is studied for T < T/sub c/ and T > T/sub c/. The transfer matrix method of Onsager and Kaufman is used. The energy-density correlation is given by functions related to the modified Bessel functions. The dispersion expansion for the spin-spin correlation functions are derived. The dominant behavior for large separations at T not equal to T/sub c/ is extracted. It is shown that these expansions lead to systems of Fredholm integral equations. Inmore » Part II, the electric correlation function of the eight-vertex model for T < T/sub c/ is studied. The eight vertex model decouples to two independent Ising models when the four spin coupling vanishes. To first order in the four-spin coupling, the electric correlation function is related to a three-point function of the Ising model. This relation is systematically investigated and the full dispersion expansion (to first order in four-spin coupling) is obtained. The results is a new kind of structure which, unlike those of many solvable models, is apparently not expressible in terms of linear integral equations.« less

Acoustic modeling and eigenanalysis of coupled rooms with a transparent coupling aperture of variable size

NASA Astrophysics Data System (ADS)

Shi, Shuangxia; Jin, Guoyong; Xiao, Bin; Liu, Zhigang

2018-04-01

This paper is concerned with the modeling and acoustic eigenanalysis of coupled spaces with a coupling aperture of variable size. A modeling method for this problem is developed based on the energy principle in combination with a 3D modified Fourier cosine series approach. Under this theoretical framework, the energy exchange property and acoustically transparent characteristics of the opening are taken into account via the inflow and outflow sound powers through the opening without any assumptions. The sound pressure in the subrooms is constructed in the form of the three-dimensional modified Fourier series with several auxiliary functions introduced to ensure the uniform convergence of the solution over the entire solution domain. The accuracy of the natural frequencies and mode shapes of three exemplary coupled rooms systems is verified against numerical data obtained by finite element method, with good agreement achieved. The present method offers a unified procedure for a variety of cases because the modification of any parameter from one case to another, such as the size and location of the coupling aperture, is as simple as modifying the material properties, requiring no changes to the solution procedures.

Electron-phonon coupling and superconductivity in the (4/3)-monolayer of Pb on Si(111): Role of spin-orbit interaction

NASA Astrophysics Data System (ADS)

Sklyadneva, I. Yu.; Heid, R.; Bohnen, K.-P.; Echenique, P. M.; Chulkov, E. V.

2018-05-01

The effect of spin-orbit coupling on the electron-phonon interaction in a (4/3)-monolayer of Pb on Si(111) is investigated within the density-functional theory and linear-response approach in the mixed-basis pseudopotential representation. We show that the spin-orbit interaction produces a large weakening of the electron-phonon coupling strength, which appears to be strongly overestimated in the scalar relativistic calculations. The effect of spin-orbit interaction is largely determined by the induced modification of Pb electronic bands and a stiffening of the low-energy part of phonon spectrum, which favor a weakening of the electron-phonon coupling strength. The state-dependent strength of the electron-phonon interaction in occupied Pb electronic bands varies depending on binding energy rather than electronic momentum. It is markedly larger than the value averaged over electron momentum because substrate electronic bands make a small contribution to the phonon-mediated scattering and agrees well with the experimental data.

Free energy computations by minimization of Kullback-Leibler divergence: An efficient adaptive biasing potential method for sparse representations

NASA Astrophysics Data System (ADS)

Bilionis, I.; Koutsourelakis, P. S.

2012-05-01

The present paper proposes an adaptive biasing potential technique for the computation of free energy landscapes. It is motivated by statistical learning arguments and unifies the tasks of biasing the molecular dynamics to escape free energy wells and estimating the free energy function, under the same objective of minimizing the Kullback-Leibler divergence between appropriately selected densities. It offers rigorous convergence diagnostics even though history dependent, non-Markovian dynamics are employed. It makes use of a greedy optimization scheme in order to obtain sparse representations of the free energy function which can be particularly useful in multidimensional cases. It employs embarrassingly parallelizable sampling schemes that are based on adaptive Sequential Monte Carlo and can be readily coupled with legacy molecular dynamics simulators. The sequential nature of the learning and sampling scheme enables the efficient calculation of free energy functions parametrized by the temperature. The characteristics and capabilities of the proposed method are demonstrated in three numerical examples.

Nutritional Signaling via Free Fatty Acid Receptors

PubMed Central

Miyamoto, Junki; Hasegawa, Sae; Kasubuchi, Mayu; Ichimura, Atsuhiko; Nakajima, Akira; Kimura, Ikuo

2016-01-01

Excess energy is stored primarily as triglycerides, which are mobilized when demand for energy arises. Dysfunction of energy balance by excess food intake leads to metabolic diseases, such as obesity and diabetes. Free fatty acids (FFAs) provided by dietary fat are not only important nutrients, but also contribute key physiological functions via FFA receptor (FFAR)-mediated signaling molecules, which depend on FFAs’ carbon chain length and the ligand specificity of the receptors. Functional analyses have revealed that FFARs are critical for metabolic functions, such as peptide hormone secretion and inflammation, and contribute to energy homeostasis. In particular, recent studies have shown that the administration of selective agonists of G protein-coupled receptor (GPR) 40 and GPR120 improved glucose metabolism and systemic metabolic disorders. Furthermore, the anti-inflammation and energy metabolism effects of short chain FAs have been linked to the activation of GPR41 and GPR43. In this review, we summarize recent progress in research on FFAs and their physiological roles in the regulation of energy metabolism. PMID:27023530

Electron affinities and ionization energies of Cu and Ag delafossite compounds: A hybrid functional study

NASA Astrophysics Data System (ADS)

Miao, Mao-Sheng; Yarbro, Sam; Barton, Phillip T.; Seshadri, Ram

2014-01-01

Using density functional theory with a hybrid functional, we calculate the ionization energies and electron affinities of a series of delafossite compounds (AMO2: A =Cu, Ag; M =B, Al, Ga, In, Sc). The alignments of the valence band maximum and the conduction band minimum, which directly relate to the ionization energies and electron affinities, were obtained by calculations of supercell slab models constructed in a nonpolar orientation. Our calculations reveal that the ionization energy decreases with an increasing atomic number of group-III elements, and thus suggest an improved p-type doping propensity for heavier compounds. For keeping both a low ionization energy and a band gap of sufficient size, CuScO2 is superior to the Cu-based group-III delafossites. By analyzing the electronic structures, we demonstrate that the compositional trend of the ionization energies and electron affinities is the result of a combined effect of d-band broadening due to Cu(Ag)-Cu(Ag) coupling and a repositioning of the d-band center.

Note: The performance of new density functionals for a recent blind test of non-covalent interactions

DOE Office of Scientific and Technical Information (OSTI.GOV)

Mardirossian, Narbe; Head-Gordon, Martin

Benchmark datasets of non-covalent interactions are essential for assessing the performance of density functionals and other quantum chemistry approaches. In a recent blind test, Taylor et al. benchmarked 14 methods on a new dataset consisting of 10 dimer potential energy curves calculated using coupled cluster with singles, doubles, and perturbative triples (CCSD(T)) at the complete basis set (CBS) limit (80 data points in total). Finally, the dataset is particularly interesting because compressed, near-equilibrium, and stretched regions of the potential energy surface are extensively sampled.

Note: The performance of new density functionals for a recent blind test of non-covalent interactions

DOE PAGES

Mardirossian, Narbe; Head-Gordon, Martin

2016-11-09

Benchmark datasets of non-covalent interactions are essential for assessing the performance of density functionals and other quantum chemistry approaches. In a recent blind test, Taylor et al. benchmarked 14 methods on a new dataset consisting of 10 dimer potential energy curves calculated using coupled cluster with singles, doubles, and perturbative triples (CCSD(T)) at the complete basis set (CBS) limit (80 data points in total). Finally, the dataset is particularly interesting because compressed, near-equilibrium, and stretched regions of the potential energy surface are extensively sampled.

Solution of QCD⊗QED coupled DGLAP equations at NLO

NASA Astrophysics Data System (ADS)

Zarrin, S.; Boroun, G. R.

2017-09-01

In this work, we present an analytical solution for QCD⊗QED coupled Dokshitzer-Gribov-Lipatov-Altarelli-Parisi (DGLAP) evolution equations at the leading order (LO) accuracy in QED and next-to-leading order (NLO) accuracy in perturbative QCD using double Laplace transform. This technique is applied to obtain the singlet, gluon and photon distribution functions and also the proton structure function. We also obtain contribution of photon in proton at LO and NLO at high energy and successfully compare the proton structure function with HERA data [1] and APFEL results [2]. Some comparisons also have been done for the singlet and gluon distribution functions with the MSTW results [3]. In addition, the contribution of photon distribution function inside the proton has been compared with results of MRST [4] and with the contribution of sea quark distribution functions which obtained by MSTW [3] and CTEQ6M [5].

Electron Correlation from the Adiabatic Connection for Multireference Wave Functions

NASA Astrophysics Data System (ADS)

Pernal, Katarzyna

2018-01-01

An adiabatic connection (AC) formula for the electron correlation energy is derived for a broad class of multireference wave functions. The AC expression recovers dynamic correlation energy and assures a balanced treatment of the correlation energy. Coupling the AC formalism with the extended random phase approximation allows one to find the correlation energy only from reference one- and two-electron reduced density matrices. If the generalized valence bond perfect pairing model is employed a simple closed-form expression for the approximate AC formula is obtained. This results in the overall M5 scaling of the computation cost making the method one of the most efficient multireference approaches accounting for dynamic electron correlation also for the strongly correlated systems.

Analytical second derivatives of excited-state energy within the time-dependent density functional theory coupled with a conductor-like polarizable continuum model.

PubMed

Liu, Jie; Liang, WanZhen

2013-01-14

This work extends our previous works [J. Liu and W. Z. Liang, J. Chem. Phys. 135, 014113 (2011); J. Liu and W. Z. Liang, J. Chem. Phys. 135, 184111 (2011)] on analytical excited-state Hessian within the framework of time-dependent density functional theory (TDDFT) to couple with a conductor-like polarizable continuum model (CPCM). The formalism, implementation, and application of analytical first and second energy derivatives of TDDFT/CPCM excited state with respect to the nuclear and electric perturbations are presented. Their performances are demonstrated by the calculations of excitation energies, excited-state geometries, and harmonic vibrational frequencies for a number of benchmark systems. The calculated results are in good agreement with the corresponding experimental data or other theoretical calculations, indicating the reliability of the current computer implementation of the developed algorithms. Then we made some preliminary applications to calculate the resonant Raman spectrum of 4-hydroxybenzylidene-2,3-dimethyl-imidazolinone in ethanol solution and the infrared spectra of ground and excited states of 9-fluorenone in methanol solution.

Resonances in the cumulative reaction probability for a model electronically nonadiabatic reaction

DOE Office of Scientific and Technical Information (OSTI.GOV)

Qi, J.; Bowman, J.M.

1996-05-01

The cumulative reaction probability, flux{endash}flux correlation function, and rate constant are calculated for a model, two-state, electronically nonadiabatic reaction, given by Shin and Light [S. Shin and J. C. Light, J. Chem. Phys. {bold 101}, 2836 (1994)]. We apply straightforward generalizations of the flux matrix/absorbing boundary condition approach of Miller and co-workers to obtain these quantities. The upper adiabatic electronic potential supports bound states, and these manifest themselves as {open_quote}{open_quote}recrossing{close_quote}{close_quote} resonances in the cumulative reaction probability, at total energies above the barrier to reaction on the lower adiabatic potential. At energies below the barrier, the cumulative reaction probability for themore » coupled system is shifted to higher energies relative to the one obtained for the ground state potential. This is due to the effect of an additional effective barrier caused by the nuclear kinetic operator acting on the ground state, adiabatic electronic wave function, as discussed earlier by Shin and Light. Calculations are reported for five sets of electronically nonadiabatic coupling parameters. {copyright} {ital 1996 American Institute of Physics.}« less

Prediction of the vibroacoustic behavior of a submerged shell with non-axisymmetric internal substructures by a condensed transfer function method

NASA Astrophysics Data System (ADS)

Meyer, V.; Maxit, L.; Guyader, J.-L.; Leissing, T.

2016-01-01

The vibroacoustic behavior of axisymmetric stiffened shells immersed in water has been intensively studied in the past. On the contrary, little attention has been paid to the modeling of these shells coupled to non-axisymmetric internal frames. Indeed, breaking the axisymmetry couples the circumferential orders of the Fourier series and considerably increases the computational costs. In order to tackle this issue, we propose a sub-structuring approach called the Condensed Transfer Function (CTF) method that will allow assembling a model of axisymmetric stiffened shell with models of non-axisymmetric internal frames. The CTF method is developed in the general case of mechanical subsystems coupled along curves. A set of orthonormal functions called condensation functions, which depend on the curvilinear abscissa along the coupling line, is considered. This set is then used as a basis for approximating and decomposing the displacements and the applied forces at the line junctions. Thanks to the definition and calculation of condensed transfer functions for each uncoupled subsystem and by using the superposition principle for passive linear systems, the behavior of the coupled subsystems can be deduced. A plane plate is considered as a test case to study the convergence of the method with respect to the type and the number of condensation functions taken into account. The CTF method is then applied to couple a submerged non-periodically stiffened shell described using the Circumferential Admittance Approach (CAA) with internal substructures described by Finite Element Method (FEM). The influence of non-axisymmetric internal substructures can finally be studied and it is shown that it tends to increase the radiation efficiency of the shell and can modify the vibrational and acoustic energy distribution.

Excitonic couplings between molecular crystal pairs by a multistate approximation

NASA Astrophysics Data System (ADS)

Aragó, Juan; Troisi, Alessandro

2015-04-01

In this paper, we present a diabatization scheme to compute the excitonic couplings between an arbitrary number of states in molecular pairs. The method is based on an algebraic procedure to find the diabatic states with a desired property as close as possible to that of some reference states. In common with other diabatization schemes, this method captures the physics of the important short-range contributions (exchange, overlap, and charge-transfer mediated terms) but it becomes particularly suitable in presence of more than two states of interest. The method is formulated to be usable with any level of electronic structure calculations and to diabatize different types of states by selecting different molecular properties. These features make the diabatization scheme presented here especially appropriate in the context of organic crystals, where several excitons localized on the same molecular pair may be found close in energy. In this paper, the method is validated on the tetracene crystal dimer, a well characterized case where the charge transfer (CT) states are closer in energy to the Frenkel excitons (FE). The test system was studied as a function of an external electric field (to explore the effect of changing the relative energy of the CT excited state) and as a function of different intermolecular distances (to probe the strength of the coupling between FE and CT states). Additionally, we illustrate how the approximation can be used to include the environment polarization effect.

Low reflectance high power RF load

DOEpatents

Ives, R. Lawrence; Mizuhara, Yosuke M.

2016-02-02

A load for traveling microwave energy has an absorptive volume defined by cylindrical body enclosed by a first end cap and a second end cap. The first end cap has an aperture for the passage of an input waveguide with a rotating part that is coupled to a reflective mirror. The inner surfaces of the absorptive volume consist of a resistive material or are coated with a coating which absorbs a fraction of incident RF energy, and the remainder of the RF energy reflects. The angle of the reflector and end caps is selected such that reflected RF energy dissipates an increasing percentage of the remaining RF energy at each reflection, and the reflected RF energy which returns to the rotating mirror is directed to the back surface of the rotating reflector, and is not coupled to the input waveguide. Additionally, the reflector may have a surface which generates a more uniform power distribution function axially and laterally, to increase the power handling capability of the RF load. The input waveguide may be corrugated for HE11 mode input energy.

Low reflectance radio frequency load

DOEpatents

Ives, R. Lawrence; Mizuhara, Yosuke M

2014-04-01

A load for traveling microwave energy has an absorptive volume defined by cylindrical body enclosed by a first end cap and a second end cap. The first end cap has an aperture for the passage of an input waveguide with a rotating part that is coupled to a reflective mirror. The inner surfaces of the absorptive volume consist of a resistive material or are coated with a coating which absorbs a fraction of incident RF energy, and the remainder of the RF energy reflects. The angle of the reflector and end caps is selected such that reflected RF energy dissipates an increasing percentage of the remaining RF energy at each reflection, and the reflected RF energy which returns to the rotating mirror is directed to the back surface of the rotating reflector, and is not coupled to the input waveguide. Additionally, the reflector may have a surface which generates a more uniform power distribution function axially and laterally, to increase the power handling capability of the RF load. The input waveguide may be corrugated for HE11 mode input energy.

Förster resonance energy transfer, absorption and emission spectra in multichromophoric systems. III. Exact stochastic path integral evaluation.

PubMed

Moix, Jeremy M; Ma, Jian; Cao, Jianshu

2015-03-07

A numerically exact path integral treatment of the absorption and emission spectra of open quantum systems is presented that requires only the straightforward solution of a stochastic differential equation. The approach converges rapidly enabling the calculation of spectra of large excitonic systems across the complete range of system parameters and for arbitrary bath spectral densities. With the numerically exact absorption and emission operators, one can also immediately compute energy transfer rates using the multi-chromophoric Förster resonant energy transfer formalism. Benchmark calculations on the emission spectra of two level systems are presented demonstrating the efficacy of the stochastic approach. This is followed by calculations of the energy transfer rates between two weakly coupled dimer systems as a function of temperature and system-bath coupling strength. It is shown that the recently developed hybrid cumulant expansion (see Paper II) is the only perturbative method capable of generating uniformly reliable energy transfer rates and emission spectra across a broad range of system parameters.

Magnetosphere-Ionosphere Energy Interchange in the Electron Diffuse Aurora

NASA Technical Reports Server (NTRS)

Khazanov, George V.; Glocer, Alex; Himwich, E. W.

2014-01-01

The diffuse aurora has recently been shown to be a major contributor of energy flux into the Earth's ionosphere. Therefore, a comprehensive theoretical analysis is required to understand its role in energy redistribution in the coupled ionosphere-magnetosphere system. In previous theoretical descriptions of precipitated magnetospheric electrons (E is approximately 1 keV), the major focus has been the ionization and excitation rates of the neutral atmosphere and the energy deposition rate to thermal ionospheric electrons. However, these precipitating electrons will also produce secondary electrons via impact ionization of the neutral atmosphere. This paper presents the solution of the Boltzman-Landau kinetic equation that uniformly describes the entire electron distribution function in the diffuse aurora, including the affiliated production of secondary electrons (E greater than 600 eV) and their ionosphere-magnetosphere coupling processes. In this article, we discuss for the first time how diffuse electron precipitation into the atmosphere and the associated secondary electron production participate in ionosphere-magnetosphere energy redistribution.

Electronic Delocalization, Vibrational Dynamics and Energy Transfer in Organic Chromophores

DOE PAGES

Nelson, Tammie Renee; Fernandez Alberti, Sebastian; Roitberg, Adrian; ...

2017-06-12

The efficiency of materials developed for solar energy and technological applications depends on the interplay between molecular architecture and light-induced electronic energy redistribution. The spatial localization of electronic excitations is very sensitive to molecular distortions. Vibrational nuclear motions can couple to electronic dynamics driving changes in localization. The electronic energy transfer among multiple chromophores arises from several distinct mechanisms that can give rise to experimentally measured signals. Atomistic simulations of coupled electron-vibrational dynamics can help uncover the nuclear motions directing energy flow. Through careful analysis of excited state wave function evolution and a useful fragmenting of multichromophore systems, through-bond transportmore » and exciton hopping (through-space) mechanisms can be distinguished. Such insights are crucial in the interpretation of fluorescence anisotropy measurements and can aid materials design. Finally, this Perspective highlights the interconnected vibrational and electronic motions at the foundation of nonadiabatic dynamics where nuclear motions, including torsional rotations and bond vibrations, drive electronic transitions.« less

Temperature Effect of Hydrogen-Like Impurity on the Ground State Energy of Strong Coupling Polaron in a RbCl Quantum Pseudodot

NASA Astrophysics Data System (ADS)

Xiao, Jing-Lin

2016-11-01

We study the ground state energy and the mean number of LO phonons of the strong-coupling polaron in a RbCl quantum pseudodot (QPD) with hydrogen-like impurity at the center. The variations of the ground state energy and the mean number of LO phonons with the temperature and the strength of the Coulombic impurity potential are obtained by employing the variational method of Pekar type and the quantum statistical theory (VMPTQST). Our numerical results have displayed that [InlineMediaObject not available: see fulltext.] the absolute value of the ground state energy increases (decreases) when the temperature increases at lower (higher) temperature regime, [InlineMediaObject not available: see fulltext.] the mean number of the LO phonons increases with increasing temperature, [InlineMediaObject not available: see fulltext.] the absolute value of ground state energy and the mean number of LO phonons are increasing functions of the strength of the Coulombic impurity potential.

Urinary extracorporeal shock wave lithotripsy: equipment, techniques, and overview.

PubMed

Pfister, R C; Papanicolaou, N; Yoder, I C

1988-01-01

Second generation urinary lithotriptors are characterized by extensive technical alterations and significant equipment improvement in the functional, logistical, and medical aspects of shock wave lithotripsy (SWL). These newer devices feature a water bath-free environment, a reduced anesthesia requirement, improved imaging, functional uses in addition to lithotripsy, or combinations thereof. Shock wave generation by spark gap, electromagnetic, piezoelectric and microexplosive techniques are related to their peak energy, frequency, and total energy capabilities which impacts on both anesthesia needs and the length and number of treatment sessions required to pulverize calculi. A master table summarizes the types of SW energy, coupling, imaging systems, patient transport, functional features, cost, and treatment effectiveness of 12 worldwide lithotriptors in various stages of investigative and clinical trials as monitored by the Food and Drug Administration (FDA) of America.

Energy-level repulsion by spin-orbit coupling in two-dimensional Rydberg excitons

NASA Astrophysics Data System (ADS)

Stephanovich, V. A.; Sherman, E. Ya.; Zinner, N. T.; Marchukov, O. V.

2018-05-01

We study the effects of Rashba spin-orbit coupling on two-dimensional Rydberg exciton systems. Using analytical and numerical arguments we demonstrate that this coupling considerably modifies the wave functions and leads to a level repulsion that results in a deviation from the Poissonian statistics of the adjacent level distance distribution. This signifies the crossover to nonintegrability of the system and hints at the possibility of quantum chaos emerging. Such behavior strongly differs from the classical realization, where spin-orbit coupling produces highly entangled, chaotic electron trajectories in an exciton. We also calculate the oscillator strengths and show that randomization appears in the transitions between states with different total momenta.

Enhanced and tunable electric dipole-dipole interactions near a planar metal film

NASA Astrophysics Data System (ADS)

Zhou, Lei-Ming; Yao, Pei-Jun; Zhao, Nan; Sun, Fang-Wen

2017-08-01

We investigate the enhanced electric dipole-dipole interaction of surface plasmon polaritons (SPPs) supported by a planar metal film waveguide. By taking two nitrogen-vacancy (NV) center electric dipoles in diamond as an example, both the coupling strength and collective relaxation of two dipoles are studied with the numerical Green Function method. Compared to two-dipole coupling on a planar surface, metal film provides stronger and tunable coupling coefficients. Enhancement of the interaction between coupled NV center dipoles could have applications in both quantum information and energy transfer investigation. Our investigation provides systematic results for experimental applications based on a dipole-dipole interaction mediated with SPPs on a planar metal film.

Atomic, Molecular, and Optical Physics: Optical Excitation Function of H(1s-2p) Produced by electron Impact from Threshold to 1.8 keV

NASA Technical Reports Server (NTRS)

James, G. K.; Slevin, J. A.; Shemansky, D. E.; McConkey, J. W.; Bray, I.; Dziczek, D.; Kanik, I.; Ajello, J. M.

1997-01-01

The optical excitation function of prompt Lyman-Alpha radiation, produced by electron impact on atomic hydrogen, has been measured over the extended energy range from threshold to 1.8 keV. Measurements were obtained in a crossed-beams experiment using both magnetically confined and electrostatically focused electrons in collision with atomic hydrogen produced by an intense discharge source. A vacuum-ultraviolet mono- chromator system was used to measure the emitted Lyman-Alpha radiation. The absolute H(1s-2p) electron impact excitation cross section was obtained from the experimental optical excitation function by normalizing to the accepted optical oscillator strength, with corrections for polarization and cascade. Statistical and known systematic uncertainties in our data range from +/- 4% near threshold to +/- 2% at 1.8 keV. Multistate coupling affecting the shape of the excitation function up to 1 keV impact energy is apparent in both the present experimental data and present theoretical results obtained with convergent close- coupling (CCC) theory. This shape function effect leads to an uncertainty in absolute cross sections at the 10% level in the analysis of the experimental data. The derived optimized absolute cross sections are within 7% of the CCC calculations over the 14 eV-1.8 keV range. The present CCC calculations converge on the Bethe- Fano profile for H(1s-2p) excitation at high energy. For this reason agreement with the CCC values to within 3% is achieved in a nonoptimal normalization of the experimental data to the Bethe-Fano profile. The fundamental H(1s-2p) electron impact cross section is thereby determined to an unprecedented accuracy over the 14 eV - 1.8 keV energy range.

Stability analysis for non-minimally coupled dark energy models in the Palatini formalism

NASA Astrophysics Data System (ADS)

Wang, Zuobin; Wu, Puxun; Yu, Hongwei

2018-06-01

In this paper, we use the method of global analysis to study the stability of de-Sitter solutions in an universe dominated by a scalar field dark energy, which couples non-minimally with the Ricci scalar defined in the Palatini formalism. Effective potential and phase-space diagrams are introduced to describe qualitatively the de-Sitter solutions and their stabilities. We find that for the simple power-law function V(φ)=V0φn there are no stable de-Sitter solutions. While for some more complicated potentials, i.e. V(φ)=V0φn+Λ and V(φ)=V0 (e ^{-λφ}+e^{λφ)2, stable de-Sitter solutions can exist.

Optimization of interaction conditions for efficient short laser pulse amplification by stimulated Brillouin scattering in the strongly coupled regime

DOE Office of Scientific and Technical Information (OSTI.GOV)

Chiaramello, M.; Riconda, C.; Amiranoff, F.

Plasma amplification of low energy, a short (∼100–500 fs) laser pulse by an energetic long (∼10 ps) pulse via strong coupling Stimulated Brillouin Backscattering is investigated with an extensive analysis of one-dimensional particle-in-cell simulations. Parameters relevant to nowadays experimental conditions are investigated. The obtained seed pulse spectra are analyzed as a function of the interaction conditions such as plasma profile, pulses delay, and seed or pulse duration. The factors affecting the amount of energy transferred are determined, and the competition between Brillouin-based amplification and parasitic Raman backscattering is analyzed, leading to the optimization of the interaction conditions.

Magnetic energy storage and the nightside magnetosphere-ionosphere coupling

DOE Office of Scientific and Technical Information (OSTI.GOV)

Horton, W.; Pekker, M.; Doxas, I.

1998-05-01

The change m in the magnetic energy stored m in the Earth`s magnetotail as a function of the solar wind, BIF conditions are investigated using an empirical magnetic field model. The results are used to calculate the two normal modes contained m in the low-dimensional global model called WINDMI for the solar wind driven magnetosphere-ionosphere system. The coupling of the magnetosphere-ionosphere (MI) through the nightside region 1 current loop transfers power to the ionosphere through two modes: a fast (period of minutes) oscillation and a slow (period of one hour) geotail cavity mode. The solar wind drives both modes mmore » in the substorm dynamics.« less

Oxygen reduction on a Pt(111) catalyst in HT-PEM fuel cells by density functional theory

NASA Astrophysics Data System (ADS)

Sun, Hong; Li, Jie; Almheiri, Saif; Xiao, Jianyu

2017-08-01

The oxygen reduction reaction plays an important role in the performance of high-temperature proton exchange membrane (HT-PEM) fuel cells. In this study, a molecular dynamics model, which is based on the density functional theory and couples the system's energy, the exchange-correlation energy functional, the charge density distribution function, and the simplified Kohn-Sham equation, was developed to simulate the oxygen reduction reaction on a Pt(111) surface. Additionally, an electrochemical reaction system on the basis of a four-electron reaction mechanism was also developed for this simulation. The reaction path of the oxygen reduction reaction, the product structure of each reaction step and the system's energy were simulated. It is found that the first step reaction of the first hydrogen ion with the oxygen molecule is the controlling step of the overall reaction. Increasing the operating temperature speeds up the first step reaction rate and slightly decreases its reaction energy barrier. Our results provide insight into the working principles of HT-PEM fuel cells.

A goal-based angular adaptivity method for thermal radiation modelling in non grey media

NASA Astrophysics Data System (ADS)

Soucasse, Laurent; Dargaville, Steven; Buchan, Andrew G.; Pain, Christopher C.

2017-10-01

This paper investigates for the first time a goal-based angular adaptivity method for thermal radiation transport, suitable for non grey media when the radiation field is coupled with an unsteady flow field through an energy balance. Anisotropic angular adaptivity is achieved by using a Haar wavelet finite element expansion that forms a hierarchical angular basis with compact support and does not require any angular interpolation in space. The novelty of this work lies in (1) the definition of a target functional to compute the goal-based error measure equal to the radiative source term of the energy balance, which is the quantity of interest in the context of coupled flow-radiation calculations; (2) the use of different optimal angular resolutions for each absorption coefficient class, built from a global model of the radiative properties of the medium. The accuracy and efficiency of the goal-based angular adaptivity method is assessed in a coupled flow-radiation problem relevant for air pollution modelling in street canyons. Compared to a uniform Haar wavelet expansion, the adapted resolution uses 5 times fewer angular basis functions and is 6.5 times quicker, given the same accuracy in the radiative source term.

Constraints on parton distribution functions and extraction of the strong coupling constant from the inclusive jet cross section in pp collisions at $$\\sqrt{s} = 7$$ $$\\,\\text {TeV}$$

DOE PAGES

Khachatryan, Vardan

2015-06-26

The inclusive jet cross section for proton–proton collisions at a centre-of-mass energy of 7TeVwas measured by the CMS Collaboration at the LHC with data corresponding to an integrated luminosity of 5.0fb -1. The measurement covers a phase space up to 2TeV in jet transverse momentum and 2.5 in absolute jet rapidity. The statistical precision of these data leads to stringent constraints on the parton distribution functions of the proton. The data provide important input for the gluon density at high fractions of the proton momentum and for the strong coupling constant at large energy scales. Using predictions from perturbative quantummore » chromodynamics at next-to-leading order, complemented with electroweak corrections, the constraining power of these data is investigated and the strong coupling constant at the Z boson mass M Z is determined to be α S(M Z)=0.1185±0.0019(exp) +0.0060 -0.0037(theo), which is in agreement with the world average.« less

Examining the role of transfer coupling in sub-barrier fusion of Ti 46 , 50 + Sn 124

DOE Office of Scientific and Technical Information (OSTI.GOV)

Liang, J. Felix; Allmond, J. M.; Gross, C. J.

2016-08-24

In this study, the presence of neutron transfer channels with positive Q values can enhance sub-barrier fusion cross sections. Recent measurements of the fusion excitation functions for 58Ni+ 132,124Sn found that the fusion enhancement due to the influence of neutron transfer is smaller than that in 40Ca + 132,124Sn although the Q values for multineutron transfer are comparable. The purpose of this study is to investigate the differences observed between the fusion of Sn + Ni and Sn + Ca. Methods: Fusion excitation functions for 46,50Ti + 124Sn have been measured at energies near the Coulomb barrier. As a result,more » a comparison of the barrier distributions for 46Ti+ 124Sn and 40Ca+ 124Sn shows that the 40Ca+ 124Sn system has a barrier strength resulting from the coupling to the very collective octupole state in 40Ca at an energy significantly lower than the uncoupled barrier. In conclusion, the large sub-barrier fusion enhancement in 40Ca induced reactions is attributed to both couplings to neutron transfer and inelastic excitation, with the octupole vibration of 40Ca playing a major role.« less

Bistability and displacement fluctuations in a quantum nanomechanical oscillator

NASA Astrophysics Data System (ADS)

Avriller, R.; Murr, B.; Pistolesi, F.

2018-04-01

Remarkable features have been predicted for the mechanical fluctuations at the bistability transition of a classical oscillator coupled capacitively to a quantum dot [Micchi et al., Phys. Rev. Lett. 115, 206802 (2015), 10.1103/PhysRevLett.115.206802]. These results have been obtained in the regime ℏ ω0≪kBT ≪ℏ Γ , where ω0, T , and Γ are the mechanical resonating frequency, the temperature, and the tunneling rate, respectively. A similar behavior could be expected in the quantum regime of ℏ Γ ≪kBT ≪ℏ ω0 . We thus calculate the energy- and displacement-fluctuation spectra and study their behavior as a function of the electromechanical coupling constant when the system enters the Frank-Condon regime. We find that in analogy with the classical case, the energy-fluctuation spectrum and the displacement spectrum widths show a maximum for values of the coupling constant at which a mechanical bistability is established.

Scattering of 42-MeV alpha particles from Cu-65

NASA Technical Reports Server (NTRS)

Stewart, W. M.; Seth, K. K.

1972-01-01

The extended particle-core coupling model was used to predict the properties of low-lying levels of Cu-65. A 42-MeV alpha particle cyclotron beam was used for the experiment. The experiment included magnetic analysis of the incident beam and particle detection by lithium-drifted silicon semiconductors. Angular distributions were measured for 10 to 50 degrees in the center of mass system. Data was reduced by fitting the peaks with a skewed Gaussian function using a least squares computer program with a linear background search. The energy calibration of each system was done by pulsar, and the excitation energies are accurate to + or - 25 keV. The simple weak coupling model cannot account for the experimentally observed quantities of the low-lying levels of Cu-65. The extended particle-core calculation showed that the coupling is not weak and that considerable configuration mixing of the low-lying states results.

Matrix Formalism of Synchrobetatron Coupling

DOE Office of Scientific and Technical Information (OSTI.GOV)

Huang, Xiaobiao; /SLAC

In this paper we present a complete linear synchrobetatron coupling formalism by studying the transfer matrix which describes linear horizontal and longitudinal motions. With the technique established in the linear horizontal-vertical coupling study [D. Sagan and D. Rubin, Phys. Rev. ST Accel. Beams 2, 074001 (1999)], we found a transformation to block diagonalize the transfer matrix and decouple the betatron motion and the synchrotron motion. By separating the usual dispersion term from the horizontal coordinate first, we were able to obtain analytic expressions of the transformation under reasonable approximations. We also obtained the perturbations to the betatron tune and themore » Courant-Snyder functions. The closed orbit changes due to finite energy gains at rf cavities and radiation energy losses were also studied by the 5 x 5 extended transfer matrix with the fifth column describing kicks in the 4-dimension phase space.« less

Surface acoustic waves voltage controlled directional coupler

NASA Astrophysics Data System (ADS)

Golan, G.; Griffel, G.; Yanilov, E.; Ruschin, S.; Seidman, A.; Croitoru, N.

1988-10-01

An important condition for the development of surface wave integrated-acoustic devices is the ability to guide and control the propagation of the acoustic energy. This can be implemented by deposition of metallic "loading" channels on an anisotropic piezoelectric substrate. Deposition of such two parallel channels causes an effective coupling of acoustic energy from one channel to the other. A basic requirement for this coupling effect is the existence of the two basic modes: a symmetrical and a nonsymmetrical one. A mode map that shows the number of sustained modes as a function of the device parameters (i.e., channel width; distance between channels; material velocity; and acoustical exciting frequency) is presented. This kind of map can help significantly in the design process of such a device. In this paper we devise an advanced acoustical "Y" coupler with the ability to control its effective coupling by an externally applied voltage, thereby causing modulation of the output intensities of the signals.

Communication: Biological applications of coupled-cluster frozen-density embedding

NASA Astrophysics Data System (ADS)

Heuser, Johannes; Höfener, Sebastian

2018-04-01

We report the implementation of the Laplace-transform scaled opposite-spin (LT-SOS) resolution-of-the-identity second-order approximate coupled-cluster singles and doubles (RICC2) combined with frozen-density embedding for excitation energies and molecular properties. In the present work, we furthermore employ the Hartree-Fock density for the interaction energy leading to a simplified Lagrangian which is linear in the Lagrangian multipliers. This approximation has the key advantage of a decoupling of the coupled-cluster amplitude and multipliers, leading also to a significant reduction in computation time. Using the new simplified Lagrangian in combination with efficient wavefunction models such as RICC2 or LT-SOS-RICC2 and density-functional theory (DFT) for the environment molecules (CC2-in-DFT) enables the efficient study of biological applications such as the rhodopsin and visual cone pigments using ab initio methods as routine applications.

Interdependence of different symmetry energy elements

NASA Astrophysics Data System (ADS)

Mondal, C.; Agrawal, B. K.; De, J. N.; Samaddar, S. K.; Centelles, M.; Viñas, X.

2017-08-01

Relations between the nuclear symmetry energy coefficient and its density derivatives are derived. The relations hold for a class of interactions with quadratic momentum dependence and a power-law density dependence. The structural connection between the different symmetry energy elements as obtained seems to be followed by almost all reasonable nuclear energy density functionals, both relativistic and nonrelativistic, suggesting a universality in the correlation structure. This, coupled with known values of some well-accepted constants related to nuclear matter, helps in constraining values of different density derivatives of the nuclear symmetry energy, shedding light on the isovector part of the nuclear interaction.

APPARATUS FOR MEASURING NEUTRON CROSS SECTIONS

DOEpatents

Cranberg, L.

1959-07-14

An apparatus is described for analyzing the nuclear reaction products resulting from impingement of nuclear particles against a selected target material and automatically recording the number of reaction prcducts in selected energy levels. The target is bombarded by ions from a particle accelerator and the target potential is cyclicly varied over a particular energy range by a modulator. A nuclear reaction detector is lccated adjacent the target to produce pulses for each reaction product. The output from the detector and the modulator are coupled to a function sampler, for generating a pulse in respcnse to each detected event having an amplitude proportional to the amplitude of the instantaneous target potential. The later pulses are coupled to a multichannel analyzer, whereby nuclear reactions are recorded in appropriate channels of the analyzer in correspcndence with the magnitude of the energy of the impinging ions.

Objective criteria ranking framework for renewable energy policy decisions in Nigeria

NASA Astrophysics Data System (ADS)

K, Nwofor O.; N, Dike V.

2016-08-01

We present a framework that seeks to improve the objectivity of renewable energy policy decisions in Nigeria. It consists of expert ranking of resource abundance, resource efficiency and resource environmental comfort in the choice of renewable energy options for large scale power generation. The rankings are converted to a more objective function called Resource Appraisal Function (RAF) using dependence operators derived from logical relationships amongst the various criteria. The preferred option is that with the highest average RAF coupled with the least RAF variance. The method can be extended to more options, more criteria, and more opinions and can be adapted for similar decisions in education, environment and health sectors.

Energy-density field approach for low- and medium-frequency vibroacoustic analysis of complex structures using a statistical computational model

NASA Astrophysics Data System (ADS)

Kassem, M.; Soize, C.; Gagliardini, L.

2009-06-01

In this paper, an energy-density field approach applied to the vibroacoustic analysis of complex industrial structures in the low- and medium-frequency ranges is presented. This approach uses a statistical computational model. The analyzed system consists of an automotive vehicle structure coupled with its internal acoustic cavity. The objective of this paper is to make use of the statistical properties of the frequency response functions of the vibroacoustic system observed from previous experimental and numerical work. The frequency response functions are expressed in terms of a dimensionless matrix which is estimated using the proposed energy approach. Using this dimensionless matrix, a simplified vibroacoustic model is proposed.

Greybody factors for a minimally coupled scalar field in a three-dimensional Einstein-power-Maxwell black hole background

NASA Astrophysics Data System (ADS)

Panotopoulos, Grigoris; Rincón, Ángel

2018-04-01

In the present work we study the propagation of a probe minimally coupled scalar field in Einstein-power-Maxwell charged black hole background in (1 +2 ) dimensions. We find analytical expressions for the reflection coefficient as well as for the absorption cross section in the low energy regime, and we show graphically their behavior as functions of the frequency for several values of the free parameters of the theory.

Continuum electromechanical modeling of protein-membrane interactions

NASA Astrophysics Data System (ADS)

Zhou, Y. C.; Lu, Benzhuo; Gorfe, Alemayehu A.

2010-10-01

A continuum electromechanical model is proposed to describe the membrane curvature induced by electrostatic interactions in a solvated protein-membrane system. The model couples the macroscopic strain energy of membrane and the electrostatic solvation energy of the system, and equilibrium membrane deformation is obtained by minimizing the electroelastic energy functional with respect to the dielectric interface. The model is illustrated with the systems with increasing geometry complexity and captures the sensitivity of membrane curvature to the permanent and mobile charge distributions.

The symmetry energy, neutron skin thickness and isovector dipole response of neutron-rich nuclei

NASA Astrophysics Data System (ADS)

Horvat, A.; Paar, N.

2015-04-01

The isotopic evolution of the relationship between the symmetry energy at saturation density of nuclear matter (J), neutron skin thickness (ΔR) and relevant observables related to isovector dipole excitations in neutron rich 116-136Sn isotopes has been investigated in the framework of relativistic nuclear energy density functional theory. The description employs a family of effective interactions with density dependent meson-nucleon couplings (DDME) spanning the range of values J = 30 - 38 MeV.

Description of quasiparticle and satellite properties via cumulant expansions of the retarded one-particle Green's function

DOE PAGES

Mayers, Matthew Z.; Hybertsen, Mark S.; Reichman, David R.

2016-08-22

A cumulant-based GW approximation for the retarded one-particle Green's function is proposed, motivated by an exact relation between the improper Dyson self-energy and the cumulant generating function. We explore qualitative aspects of this method within a simple one-electron independent phonon model, where it is seen that the method preserves the energy moment of the spectral weight while also reproducing the exact Green's function in the weak-coupling limit. For the three-dimensional electron gas, this method predicts multiple satellites at the bottom of the band, albeit with inaccurate peak spacing. But, its quasiparticle properties and correlation energies are more accurate than bothmore » previous cumulant methods and standard G0W0. These results point to features that may be exploited within the framework of cumulant-based methods and suggest promising directions for future exploration and improvements of cumulant-based GW approaches.« less

New insights into coupling and uncoupling of cerebral blood flow and metabolism in the brain

PubMed Central

Venkat, Poornima; Chopp, Michael; Chen, Jieli

2016-01-01

The brain has high metabolic and energy needs and requires continuous cerebral blood flow (CBF), which is facilitated by a tight coupling between neuronal activity, CBF, and metabolism. Upon neuronal activation, there is an increase in energy demand, which is then met by a hemodynamic response that increases CBF. Such regional CBF increase in response to neuronal activation is observed using neuroimaging techniques such as functional magnetic resonance imaging and positron emission tomography. The mechanisms and mediators (eg, nitric oxide, astrocytes, and ion channels) that regulate CBF-metabolism coupling have been extensively studied. The neurovascular unit is a conceptual model encompassing the anatomical and metabolic interactions between the neurons, vascular components, and glial cells in the brain. It is compromised under disease states such as stroke, diabetes, hypertension, dementias, and with aging, all of which trigger a cascade of inflammatory responses that exacerbate brain damage. Hence, tight regulation and maintenance of neurovascular coupling is central for brain homeostasis. This review article also discusses the waste clearance pathways in the brain such as the glymphatic system. The glymphatic system is a functional waste clearance pathway that removes metabolic wastes and neurotoxins from the brain along paravascular channels. Disruption of the glymphatic system burdens the brain with accumulating waste and has been reported in aging as well as several neurological diseases. PMID:27374823

New insights into coupling and uncoupling of cerebral blood flow and metabolism in the brain.

PubMed

Venkat, Poornima; Chopp, Michael; Chen, Jieli

2016-06-30

The brain has high metabolic and energy needs and requires continuous cerebral blood flow (CBF), which is facilitated by a tight coupling between neuronal activity, CBF, and metabolism. Upon neuronal activation, there is an increase in energy demand, which is then met by a hemodynamic response that increases CBF. Such regional CBF increase in response to neuronal activation is observed using neuroimaging techniques such as functional magnetic resonance imaging and positron emission tomography. The mechanisms and mediators (eg, nitric oxide, astrocytes, and ion channels) that regulate CBF-metabolism coupling have been extensively studied. The neurovascular unit is a conceptual model encompassing the anatomical and metabolic interactions between the neurons, vascular components, and glial cells in the brain. It is compromised under disease states such as stroke, diabetes, hypertension, dementias, and with aging, all of which trigger a cascade of inflammatory responses that exacerbate brain damage. Hence, tight regulation and maintenance of neurovascular coupling is central for brain homeostasis. This review article also discusses the waste clearance pathways in the brain such as the glymphatic system. The glymphatic system is a functional waste clearance pathway that removes metabolic wastes and neurotoxins from the brain along paravascular channels. Disruption of the glymphatic system burdens the brain with accumulating waste and has been reported in aging as well as several neurological diseases.

DOE Office of Scientific and Technical Information (OSTI.GOV)

Herman, Michael F.; Currier, Robert P.; Peery, Travis B.

Intermolecular coupling of dipole moments is studied for a model system consisting of two diatomic molecules (AB monomers) arranged co-linearly and which can form non-covalently bound dimers. The dipolar coupling is a function of the bond length in each molecule as well as of the distance between the centers-of-mass of the two molecules. The calculations show that intermolecular coupling of the vibrations results in an isotope-dependent modification of the AB-AB intermolecular potential. This in turn alters the energies of the low-lying bound states of the dimers, producing isotope-dependent changes in the AB-AB dimer partition function. Explicit inclusion of intermolecular vibrationalmore » coupling then changes the predicted gas-dimer isotopic fractionation. In addition, a mass dependence in the intermolecular potential can also result in changes in the number of bound dimer states in an equilibrium mixture. This in turn leads to a significant dimer population shift in the model monomer-dimer equilibrium system considered here. Finally, the results suggest that intermolecular coupling terms should be considered when probing the origins of isotopic fractionation.« less

Asymptotic safety of gravity with matter

NASA Astrophysics Data System (ADS)

Christiansen, Nicolai; Litim, Daniel F.; Pawlowski, Jan M.; Reichert, Manuel

2018-05-01

We study the asymptotic safety conjecture for quantum gravity in the presence of matter fields. A general line of reasoning is put forward explaining why gravitons dominate the high-energy behavior, largely independently of the matter fields as long as these remain sufficiently weakly coupled. Our considerations are put to work for gravity coupled to Yang-Mills theories with the help of the functional renormalization group. In an expansion about flat backgrounds, explicit results for beta functions, fixed points, universal exponents, and scaling solutions are given in systematic approximations exploiting running propagators, vertices, and background couplings. Invariably, we find that the gauge coupling becomes asymptotically free while the gravitational sector becomes asymptotically safe. The dependence on matter field multiplicities is weak. We also explain how the scheme dependence, which is more pronounced, can be handled without changing the physics. Our findings offer a new interpretation of many earlier results, which is explained in detail. The results generalize to theories with minimally coupled scalar and fermionic matter. Some implications for the ultraviolet closure of the Standard Model or its extensions are given.

Pair-Wise and Many-Body Dispersive Interactions Coupled to an Optimally Tuned Range-Separated Hybrid Functional.

PubMed

Agrawal, Piyush; Tkatchenko, Alexandre; Kronik, Leeor

2013-08-13

We propose a nonempirical, pair-wise or many-body dispersion-corrected, optimally tuned range-separated hybrid functional. This functional retains the advantages of the optimal-tuning approach in the prediction of the electronic structure. At the same time, it gains accuracy in the prediction of binding energies for dispersively bound systems, as demonstrated on the S22 and S66 benchmark sets of weakly bound dimers.

Neuron-glia metabolic coupling and plasticity.

PubMed

Magistretti, Pierre J

2006-06-01

The coupling between synaptic activity and glucose utilization (neurometabolic coupling) is a central physiological principle of brain function that has provided the basis for 2-deoxyglucose-based functional imaging with positron emission tomography (PET). Astrocytes play a central role in neurometabolic coupling, and the basic mechanism involves glutamate-stimulated aerobic glycolysis; the sodium-coupled reuptake of glutamate by astrocytes and the ensuing activation of the Na-K-ATPase triggers glucose uptake and processing via glycolysis, resulting in the release of lactate from astrocytes. Lactate can then contribute to the activity-dependent fuelling of the neuronal energy demands associated with synaptic transmission. An operational model, the 'astrocyte-neuron lactate shuttle', is supported experimentally by a large body of evidence, which provides a molecular and cellular basis for interpreting data obtained from functional brain imaging studies. In addition, this neuron-glia metabolic coupling undergoes plastic adaptations in parallel with adaptive mechanisms that characterize synaptic plasticity. Thus, distinct subregions of the hippocampus are metabolically active at different time points during spatial learning tasks, suggesting that a type of metabolic plasticity, involving by definition neuron-glia coupling, occurs during learning. In addition, marked variations in the expression of genes involved in glial glycogen metabolism are observed during the sleep-wake cycle, with in particular a marked induction of expression of the gene encoding for protein targeting to glycogen (PTG) following sleep deprivation. These data suggest that glial metabolic plasticity is likely to be concomitant with synaptic plasticity.

Collision cross sections of N2 by H+ impact at keV energies within time-dependent density-functional theory

NASA Astrophysics Data System (ADS)

Yu, W.; Gao, C.-Z.; Zhang, Y.; Zhang, F. S.; Hutton, R.; Zou, Y.; Wei, B.

2018-03-01

We calculate electron capture and ionization cross sections of N2 impacted by the H+ projectile at keV energies. To this end, we employ the time-dependent density-functional theory coupled nonadiabatically to molecular dynamics. To avoid the explicit treatment of the complex density matrix in the calculation of cross sections, we propose an approximate method based on the assumption of constant ionization rate over the period of the projectile passing the absorbing boundary. Our results agree reasonably well with experimental data and semi-empirical results within the measurement uncertainties in the considered energy range. The discrepancies are mainly attributed to the inadequate description of exchange-correlation functional and the crude approximation for constant ionization rate. Although the present approach does not predict the experiments quantitatively for collision energies below 10 keV, it is still helpful to calculate total cross sections of ion-molecule collisions within a certain energy range.

New results in low-energy fusion of 40Ca+Zr,9290

NASA Astrophysics Data System (ADS)

Stefanini, A. M.; Montagnoli, G.; Esbensen, H.; Čolović, P.; Corradi, L.; Fioretto, E.; Galtarossa, F.; Goasduff, A.; Grebosz, J.; Haas, F.; Mazzocco, M.; Soić, N.; Strano, E.; Szilner, S.

2017-07-01

Background: Near- and sub-barrier fusion of various Ca + Zr isotopic combinations have been widely investigated. A recent analysis of 40Ca+96Zr data has highlighted the importance of couplings to multiphonon excitations and to both neutron and proton transfer channels. Analogous studies of 40Ca+90Zr tend to exclude any role of transfer couplings. However, the lowest measured cross section for this system is rather high (840 μ b ). A rather complete data set is available for 40Ca+94Zr , while no measurement of 40Ca+92Zr fusion has been performed in the past. Purpose: Our aim is to measure the full excitation function of 40Ca+92Zr near the barrier and to extend downward the existing data on 40Ca+90Zr , in order to estimate the transfer couplings that should be used in coupled-channels calculations of the fusion of these two systems and of 40Ca+94Zr . Methods: 40Ca beams from the XTU Tandem accelerator of INFN-Laboratori Nazionali di Legnaro were used, bombarding thin metallic 90Zr (50 μ g /cm2 ) and 92ZrO2 targets (same thickness) enriched to 99.36 % and 98.06 % in masses 90 and 92, respectively. An electrostatic beam deflector allowed the detection of fusion evaporation residues (ER) at very forward angles, and angular distributions of ER were measured. Results: The excitation function of 40Ca+92Zr has been measured down to the level of ≃60 μ b . Coupled-channels (CC) calculations using a standard Woods-Saxon (WS) potential and following the line of a previous analysis of 40Ca+96Zr fusion data give a good account of the new data, as well as of the existing data for 40Ca+94Zr . The previous excitation function of 40Ca+90Zr has been extended down to 40 μ b . Conclusions: Transfer couplings play an important role in explaining the fusion data for 40Ca+92Zr and 40Ca+94Zr . The strength of the pair-transfer coupling is deduced by applying a simple recipe based on the value obtained for 40Ca+96Zr . The logarithmic slopes and the S factors for fusion are reproduced fairly well for all three systems by the CC calculations, and there are no indications of a fusion hindrance at the lowest energies. In contrast, the new data for 40Ca+90Zr indicate the onset of a fusion hindrance at the lowest energies.

Incorporation of charge transfer into the explicit polarization fragment method by grand canonical density functional theory.

PubMed

Isegawa, Miho; Gao, Jiali; Truhlar, Donald G

2011-08-28

Molecular fragmentation algorithms provide a powerful approach to extending electronic structure methods to very large systems. Here we present a method for including charge transfer between molecular fragments in the explicit polarization (X-Pol) fragment method for calculating potential energy surfaces. In the conventional X-Pol method, the total charge of each fragment is preserved, and charge transfer between fragments is not allowed. The description of charge transfer is made possible by treating each fragment as an open system with respect to the number of electrons. To achieve this, we applied Mermin's finite temperature method to the X-Pol wave function. In the application of this method to X-Pol, the fragments are open systems that partially equilibrate their number of electrons through a quasithermodynamics electron reservoir. The number of electrons in a given fragment can take a fractional value, and the electrons of each fragment obey the Fermi-Dirac distribution. The equilibrium state for the electrons is determined by electronegativity equalization with conservation of the total number of electrons. The amount of charge transfer is controlled by re-interpreting the temperature parameter in the Fermi-Dirac distribution function as a coupling strength parameter. We determined this coupling parameter so as to reproduce the charge transfer energy obtained by block localized energy decomposition analysis. We apply the new method to ten systems, and we show that it can yield reasonable approximations to potential energy profiles, to charge transfer stabilization energies, and to the direction and amount of charge transferred. © 2011 American Institute of Physics

Incorporation of charge transfer into the explicit polarization fragment method by grand canonical density functional theory

PubMed Central

Isegawa, Miho; Gao, Jiali; Truhlar, Donald G.

2011-01-01

Molecular fragmentation algorithms provide a powerful approach to extending electronic structure methods to very large systems. Here we present a method for including charge transfer between molecular fragments in the explicit polarization (X-Pol) fragment method for calculating potential energy surfaces. In the conventional X-Pol method, the total charge of each fragment is preserved, and charge transfer between fragments is not allowed. The description of charge transfer is made possible by treating each fragment as an open system with respect to the number of electrons. To achieve this, we applied Mermin's finite temperature method to the X-Pol wave function. In the application of this method to X-Pol, the fragments are open systems that partially equilibrate their number of electrons through a quasithermodynamics electron reservoir. The number of electrons in a given fragment can take a fractional value, and the electrons of each fragment obey the Fermi–Dirac distribution. The equilibrium state for the electrons is determined by electronegativity equalization with conservation of the total number of electrons. The amount of charge transfer is controlled by re-interpreting the temperature parameter in the Fermi–Dirac distribution function as a coupling strength parameter. We determined this coupling parameter so as to reproduce the charge transfer energy obtained by block localized energy decomposition analysis. We apply the new method to ten systems, and we show that it can yield reasonable approximations to potential energy profiles, to charge transfer stabilization energies, and to the direction and amount of charge transferred. PMID:21895159

Solar wind control of auroral zone geomagnetic activity

NASA Technical Reports Server (NTRS)

Clauer, C. R.; Mcpherron, R. L.; Searls, C.; Kivelson, M. G.

1981-01-01

Solar wind magnetosphere energy coupling functions are analyzed using linear prediction filtering with 2.5 minute data. The relationship of auroral zone geomagnetic activity to solar wind power input functions are examined, and a least squares prediction filter, or impulse response function is designed from the data. Computed impulse response functions are observed to have characteristics of a low pass filter with time delay. The AL index is found well related to solar wind energy functions, although the AU index shows a poor relationship. High frequency variations of auroral indices and substorm expansions are not predictable with solar wind information alone, suggesting influence by internal magnetospheric processes. Finally, the epsilon parameter shows a poorer relationship with auroral geomagnetic activity than a power parameter, having a VBs solar wind dependency.

Vortex jump behavior in coupled nanomagnetic heterostructures

DOE Office of Scientific and Technical Information (OSTI.GOV)

Zhang, S.; Petford-Long, A. K.; Heinonen, O.

2014-11-26

The spin configuration and magnetic behavior in patterned nanostructures can be controlled by manipulating the interplay between the competing energy terms. This in turn requires fundamental knowledge of the magnetic interactions at the local nanometer scale. Here in this article, we report on the spin structure and magnetization behavior of patterned discs containing exchange coupled ferromagnetic layers with additional exchange bias to an antiferromagnetic layer. The magnetization reversal was explored by direct local visualization of the domain behavior using in-situ Lorentz transmission electron microscopy, from which quantitative magnetic induction maps were reconstructed. The roles of the main competing energy termsmore » were elucidated and the reversal mechanism was identified as a coupled phenomenon of incoherent rotation in the exchange-biased layer and localized vortex nucleation and discontinuous propagation in the free layer, including an anomalous jump in the trajectory. The observations were supported by micromagnetic simulations and modeled phase shift simulations. In conclusion, the work presented here provides fundamental insights into opportunities for macroscopic control of the energy landscape of magnetic heterostructures for functional applications.« less

Phase-field study of ripening and rearrangement of precipitates under chemomechanical coupling

NASA Astrophysics Data System (ADS)

Schwarze, C.; Gupta, A.; Hickel, T.; Darvishi Kamachali, R.

2017-05-01

We investigate the evolution of large number of δ' coherent precipitates from a supersaturated Al-8 at.% Li alloy using large-scale phase-field simulations. A chemomechanical cross-coupling between mechanical relaxation and diffusion is taken into account by considering the dependence of elastic constants of the matrix phase onto the local concentration of solute atoms. The elastic constants as a function of solute concentration have been obtained using density functional theory calculations. As a result of the coupling, inverse ripening has been observed where the smaller precipitates grow at the expense of the larger ones. This is due to size-dependent concentration gradients existing around the precipitates. At the same time, precipitates rearrange themselves as a consequence of minimization of the total elastic energy of the system. It is found that the anisotropy of the chemomechanical coupling leads to the formation of new patterns of elasticity in the matrix thereby resulting in new alignments of the precipitates.

Protonation-state-Coupled Conformational Dynamics in Reaction Mechanisms of Channel and Pump Rhodopsins

DOE PAGES

Bondar, Ana-Nicoleta; Smith, Jeremy C.

2017-07-25

Channel and pump rhodopsins use energy from light absorbed by a covalently bound retinal chromophore to transport ions across membranes of microbial cells. Ion transfer steps, including proton transfer, can couple to changes in protein conformational dynamics and water positions. Although general principles of how microbial rhodopsins function are largely understood, key issues pertaining to reaction mechanisms remain unclear. Here, we compare the protonation-coupled dynamics of pump and channelrhodopsins, highlighting the roles that water dynamics, protein electrostatics and protein flexibility can have in ion transport mechanisms. We discuss observations supporting important functional roles of inter- and intra-helical carboxylate/hydroxyl hydrogen-bonding motifs.more » Specifically, we use the proton pump bacteriorhodopsin, the sodium pump KR2, channelrhodopsins and Anabaena sensory rhodopsin. We outline the usefulness of theoretic biophysics approaches to the study of retinal proteins, challenges in studying the hydrogen-bond dynamics of rhodopsin active sites, and implications for conformational coupling in membrane transporters.« less

Coupled Molecular Switching Processes in Ordered Mono- and Multilayers of Stimulus-Responsive Rotaxanes on Gold Surfaces

PubMed Central

2015-01-01

Interfaces provide the structural basis for function as, for example, encountered in nature in the membrane-embedded photosystem or in technology in solar cells. Synthetic functional multilayers of molecules cooperating in a coupled manner can be fabricated on surfaces through layer-by-layer self-assembly. Ordered arrays of stimulus-responsive rotaxanes undergoing well-controlled axle shuttling are excellent candidates for coupled mechanical motion. Such stimulus-responsive surfaces may help integrate synthetic molecular machines in larger systems exhibiting even macroscopic effects or generating mechanical work from chemical energy through cooperative action. The present work demonstrates the successful deposition of ordered mono- and multilayers of chemically switchable rotaxanes on gold surfaces. Rotaxane mono- and multilayers are shown to reversibly switch in a coupled manner between two ordered states as revealed by linear dichroism effects in angle-resolved NEXAFS spectra. Such a concerted switching process is observed only when the surfaces are well packed, while less densely packed surfaces lacking lateral order do not exhibit such effects. PMID:25782057

Protonation-state-Coupled Conformational Dynamics in Reaction Mechanisms of Channel and Pump Rhodopsins

DOE Office of Scientific and Technical Information (OSTI.GOV)

Bondar, Ana-Nicoleta; Smith, Jeremy C.

Channel and pump rhodopsins use energy from light absorbed by a covalently bound retinal chromophore to transport ions across membranes of microbial cells. Ion transfer steps, including proton transfer, can couple to changes in protein conformational dynamics and water positions. Although general principles of how microbial rhodopsins function are largely understood, key issues pertaining to reaction mechanisms remain unclear. Here, we compare the protonation-coupled dynamics of pump and channelrhodopsins, highlighting the roles that water dynamics, protein electrostatics and protein flexibility can have in ion transport mechanisms. We discuss observations supporting important functional roles of inter- and intra-helical carboxylate/hydroxyl hydrogen-bonding motifs.more » Specifically, we use the proton pump bacteriorhodopsin, the sodium pump KR2, channelrhodopsins and Anabaena sensory rhodopsin. We outline the usefulness of theoretic biophysics approaches to the study of retinal proteins, challenges in studying the hydrogen-bond dynamics of rhodopsin active sites, and implications for conformational coupling in membrane transporters.« less

Barrier distributions and signatures of transfer channels in the Ca40+Ni58,64 fusion reactions at energies around and below the Coulomb barrier

NASA Astrophysics Data System (ADS)

Bourgin, D.; Courtin, S.; Haas, F.; Stefanini, A. M.; Montagnoli, G.; Goasduff, A.; Montanari, D.; Corradi, L.; Fioretto, E.; Huiming, J.; Scarlassara, F.; Rowley, N.; Szilner, S.; Mijatović, T.

2014-10-01

Background: The nuclear structure of colliding nuclei is known to influence the fusion process. Couplings of the relative motion to nuclear shape deformations and vibrations lead to an enhancement of the sub-barrier fusion cross section in comparison with the predictions of one-dimensional barrier penetration models. This enhancement is explained by coupled-channels calculations including these couplings. The sub-barrier fusion cross section is also affected by nucleon transfer channels between the colliding nuclei. Purpose: The aim of the present experiment is to investigate the influence of the projectile and target nuclear structures on the fusion cross sections in the Ca40+Ni58 and Ca40+Ni64 systems. Methods: The experimental and theoretical fusion excitation functions as well as the barrier distributions were compared for these two systems. Coupled-channels calculations were performed using the ccfull code. Results: Good agreement was found between the measured and calculated fusion cross sections for the Ca40+Ni58 system. The situation is different for the Ca40+Ni64 system where the coupled-channels calculations with no nucleon transfer clearly underestimate the fusion cross sections below the Coulomb barrier. The fusion excitation function was, however, well reproduced at low and high energies by including the coupling to the neutron pair-transfer channel in the calculations. Conclusions: The nuclear structure of the colliding nuclei influences the fusion cross sections below the Coulomb barrier for both Ca40+Ni58,64 systems. Moreover, we highlighted the effect of the neutron pair-transfer channel on the fusion cross sections in Ca40+Ni64.

Coupled Flow and Mechanics in Porous and Fractured Media*

NASA Astrophysics Data System (ADS)

Martinez, M. J.; Newell, P.; Bishop, J.

2012-12-01

Numerical models describing subsurface flow through deformable porous materials are important for understanding and enabling energy security and climate security. Some applications of current interest come from such diverse areas as geologic sequestration of anthropogenic CO2, hydro-fracturing for stimulation of hydrocarbon reservoirs, and modeling electrochemistry-induced swelling of fluid-filled porous electrodes. Induced stress fields in any of these applications can lead to structural failure and fracture. The ultimate goal of this research is to model evolving faults and fracture networks and flow within the networks while coupling to flow and mechanics within the intact porous structure. We report here on a new computational capability for coupling of multiphase porous flow with geomechanics including assessment of over-pressure-induced structural damage. The geomechanics is coupled to the flow via the variation in the fluid pore pressures, whereas the flow problem is coupled to mechanics by the concomitant material strains which alter the pore volume (porosity field) and hence the permeability field. For linear elastic solid mechanics a monolithic coupling strategy is utilized. For nonlinear elastic/plastic and fractured media, a segregated coupling is presented. To facilitate coupling with disparate flow and mechanics time scales, the coupling strategy allows for different time steps in the flow solve compared to the mechanics solve. If time steps are synchronized, the controller allows user-specified intra-time-step iterations. The iterative coupling is dynamically controlled based on a norm measuring the degree of variation in the deformed porosity. The model is applied for evaluation of the integrity of jointed caprock systems during CO2 sequestration operations. Creation or reactivation of joints can lead to enhanced pathways for leakage. Similarly, over-pressures can induce flow along faults. Fluid flow rates in fractures are strongly dependent on the effective hydraulic aperture, which is a non-linear function of effective normal stress. The dynamically evolving aperture field updates the effective, anisotropic permeability tensor, thus resulting in a highly coupled multiphysics problem. Two models of geomechanical damage are discussed: critical shear-slip criteria and a sub-grid joint model. Leakage rates through the caprock resulting from the joint model are compared to those assuming intact material, allowing a correlation between potential for leakage and injection rates/pressures, for various in-situ stratigraphies. *This material is based upon work supported as part of the Center for Frontiers of Subsurface Energy Security, an Energy Frontier Research Center funded by the U.S. Department of Energy, Office of Science, Office of Basic Energy Sciences under Award Number DE-SC0001114. Sandia is a multi-program laboratory operated by Sandia Corporation, a Lockheed Martin Company, for the United States Department of Energys National Nuclear Security Administration under Contract DE-AC04-94AL85000.

Inversion of geothermal heat flux in a thermomechanically coupled nonlinear Stokes ice sheet model

DOE Office of Scientific and Technical Information (OSTI.GOV)

Zhu, Hongyu; Petra, Noemi; Stadler, Georg

We address the inverse problem of inferring the basal geothermal heat flux from surface velocity observations using a steady-state thermomechanically coupled nonlinear Stokes ice flow model. This is a challenging inverse problem since the map from basal heat flux to surface velocity observables is indirect: the heat flux is a boundary condition for the thermal advection–diffusion equation, which couples to the nonlinear Stokes ice flow equations; together they determine the surface ice flow velocity. This multiphysics inverse problem is formulated as a nonlinear least-squares optimization problem with a cost functional that includes the data misfit between surface velocity observations andmore » model predictions. A Tikhonov regularization term is added to render the problem well posed. We derive adjoint-based gradient and Hessian expressions for the resulting partial differential equation (PDE)-constrained optimization problem and propose an inexact Newton method for its solution. As a consequence of the Petrov–Galerkin discretization of the energy equation, we show that discretization and differentiation do not commute; that is, the order in which we discretize the cost functional and differentiate it affects the correctness of the gradient. Using two- and three-dimensional model problems, we study the prospects for and limitations of the inference of the geothermal heat flux field from surface velocity observations. The results show that the reconstruction improves as the noise level in the observations decreases and that short-wavelength variations in the geothermal heat flux are difficult to recover. We analyze the ill-posedness of the inverse problem as a function of the number of observations by examining the spectrum of the Hessian of the cost functional. Motivated by the popularity of operator-split or staggered solvers for forward multiphysics problems – i.e., those that drop two-way coupling terms to yield a one-way coupled forward Jacobian – we study the effect on the inversion of a one-way coupling of the adjoint energy and Stokes equations. Here, we show that taking such a one-way coupled approach for the adjoint equations can lead to an incorrect gradient and premature termination of optimization iterations. This is due to loss of a descent direction stemming from inconsistency of the gradient with the contours of the cost functional. Nevertheless, one may still obtain a reasonable approximate inverse solution particularly if important features of the reconstructed solution emerge early in optimization iterations, before the premature termination.« less

Inversion of geothermal heat flux in a thermomechanically coupled nonlinear Stokes ice sheet model

DOE PAGES

Zhu, Hongyu; Petra, Noemi; Stadler, Georg; ...

2016-07-13

We address the inverse problem of inferring the basal geothermal heat flux from surface velocity observations using a steady-state thermomechanically coupled nonlinear Stokes ice flow model. This is a challenging inverse problem since the map from basal heat flux to surface velocity observables is indirect: the heat flux is a boundary condition for the thermal advection–diffusion equation, which couples to the nonlinear Stokes ice flow equations; together they determine the surface ice flow velocity. This multiphysics inverse problem is formulated as a nonlinear least-squares optimization problem with a cost functional that includes the data misfit between surface velocity observations andmore » model predictions. A Tikhonov regularization term is added to render the problem well posed. We derive adjoint-based gradient and Hessian expressions for the resulting partial differential equation (PDE)-constrained optimization problem and propose an inexact Newton method for its solution. As a consequence of the Petrov–Galerkin discretization of the energy equation, we show that discretization and differentiation do not commute; that is, the order in which we discretize the cost functional and differentiate it affects the correctness of the gradient. Using two- and three-dimensional model problems, we study the prospects for and limitations of the inference of the geothermal heat flux field from surface velocity observations. The results show that the reconstruction improves as the noise level in the observations decreases and that short-wavelength variations in the geothermal heat flux are difficult to recover. We analyze the ill-posedness of the inverse problem as a function of the number of observations by examining the spectrum of the Hessian of the cost functional. Motivated by the popularity of operator-split or staggered solvers for forward multiphysics problems – i.e., those that drop two-way coupling terms to yield a one-way coupled forward Jacobian – we study the effect on the inversion of a one-way coupling of the adjoint energy and Stokes equations. Here, we show that taking such a one-way coupled approach for the adjoint equations can lead to an incorrect gradient and premature termination of optimization iterations. This is due to loss of a descent direction stemming from inconsistency of the gradient with the contours of the cost functional. Nevertheless, one may still obtain a reasonable approximate inverse solution particularly if important features of the reconstructed solution emerge early in optimization iterations, before the premature termination.« less

Inversion of geothermal heat flux in a thermomechanically coupled nonlinear Stokes ice sheet model

NASA Astrophysics Data System (ADS)

Zhu, Hongyu; Petra, Noemi; Stadler, Georg; Isaac, Tobin; Hughes, Thomas J. R.; Ghattas, Omar

2016-07-01

We address the inverse problem of inferring the basal geothermal heat flux from surface velocity observations using a steady-state thermomechanically coupled nonlinear Stokes ice flow model. This is a challenging inverse problem since the map from basal heat flux to surface velocity observables is indirect: the heat flux is a boundary condition for the thermal advection-diffusion equation, which couples to the nonlinear Stokes ice flow equations; together they determine the surface ice flow velocity. This multiphysics inverse problem is formulated as a nonlinear least-squares optimization problem with a cost functional that includes the data misfit between surface velocity observations and model predictions. A Tikhonov regularization term is added to render the problem well posed. We derive adjoint-based gradient and Hessian expressions for the resulting partial differential equation (PDE)-constrained optimization problem and propose an inexact Newton method for its solution. As a consequence of the Petrov-Galerkin discretization of the energy equation, we show that discretization and differentiation do not commute; that is, the order in which we discretize the cost functional and differentiate it affects the correctness of the gradient. Using two- and three-dimensional model problems, we study the prospects for and limitations of the inference of the geothermal heat flux field from surface velocity observations. The results show that the reconstruction improves as the noise level in the observations decreases and that short-wavelength variations in the geothermal heat flux are difficult to recover. We analyze the ill-posedness of the inverse problem as a function of the number of observations by examining the spectrum of the Hessian of the cost functional. Motivated by the popularity of operator-split or staggered solvers for forward multiphysics problems - i.e., those that drop two-way coupling terms to yield a one-way coupled forward Jacobian - we study the effect on the inversion of a one-way coupling of the adjoint energy and Stokes equations. We show that taking such a one-way coupled approach for the adjoint equations can lead to an incorrect gradient and premature termination of optimization iterations. This is due to loss of a descent direction stemming from inconsistency of the gradient with the contours of the cost functional. Nevertheless, one may still obtain a reasonable approximate inverse solution particularly if important features of the reconstructed solution emerge early in optimization iterations, before the premature termination.

Combining the GW formalism with the polarizable continuum model: A state-specific non-equilibrium approach

DOE Office of Scientific and Technical Information (OSTI.GOV)

Duchemin, Ivan, E-mail: ivan.duchemin@cea.fr; Jacquemin, Denis; Institut Universitaire de France, 1 rue Descartes, 75005 Paris Cedex 5

We have implemented the polarizable continuum model within the framework of the many-body Green’s function GW formalism for the calculation of electron addition and removal energies in solution. The present formalism includes both ground-state and non-equilibrium polarization effects. In addition, the polarization energies are state-specific, allowing to obtain the bath-induced renormalisation energy of all occupied and virtual energy levels. Our implementation is validated by comparisons with ΔSCF calculations performed at both the density functional theory and coupled-cluster single and double levels for solvated nucleobases. The present study opens the way to GW and Bethe-Salpeter calculations in disordered condensed phases ofmore » interest in organic optoelectronics, wet chemistry, and biology.« less

Electrostatic origin of the unidirectionality of walking myosin V motors.

PubMed

Mukherjee, Shayantani; Warshel, Arieh

2013-10-22

Understanding the basis for the action of myosin motors and related molecular machines requires a quantitative energy-based description of the overall functional cycle. Previous theoretical attempts to do so have provided interesting insights on parts of the cycle but could not generate a structure-based free energy landscape for the complete cycle of myosin. In particular, a nonphenomenological structure/energy-based understanding of the unidirectional motion is still missing. Here we use a coarse-grained model of myosin V and generate a structure-based free energy surface of the largest conformational change, namely the transition from the post- to prepowerstroke movement. We also couple the observed energetics of ligand binding/hydrolysis and product release to that of the conformational surface and reproduce the energetics of the complete mechanochemical cycle. It is found that the release in electrostatic free energy upon changing the conformation of the lever arm and the convertor domain from its post- to prepowerstroke state provides the necessary energy to bias the system towards the unidirectional movement of myosin V on the actin filament. The free energy change of 11 kcal is also in the range of ∼2-3 pN, which is consistent with the experimentally observed stalling force required to stop the motor completely on its track. The conformational-chemical coupling generating a successful powerstroke cycle is believed to be conserved among most members of the myosin family, thus highlighting the importance of the previously unknown role of electrostatics free energy in guiding the functional cycle in other actin-based myosin motors.

The Renner-Teller effect in HCCCl(+)(X̃(2)Π) studied by zero-kinetic energy photoelectron spectroscopy and ab initio calculations.

PubMed

Sun, Wei; Dai, Zuyang; Wang, Jia; Mo, Yuxiang

2015-05-21

The spin-vibronic energy levels of the chloroacetylene cation up to 4000 cm(-1) above the ground state have been measured using the one-photon zero-kinetic energy photoelectron spectroscopic method. The spin-vibronic energy levels have also been calculated using a diabatic model, in which the potential energy surfaces are expressed by expansions of internal coordinates, and the Hamiltonian matrix equation is solved using a variational method with harmonic basis functions. The calculated spin-vibronic energy levels are in good agreement with the experimental data. The Renner-Teller (RT) parameters describing the vibronic coupling for the H-C≡C bending mode (ε4), Cl-C≡C bending mode (ε5), the cross-mode vibronic coupling (ε45) of the two bending vibrations, and their vibrational frequencies (ω4 and ω5) have also been determined using an effective Hamiltonian matrix treatment. In comparison with the spin-orbit interaction, the RT effect in the H-C≡C bending (ε4) mode is strong, while the RT effect in the Cl-C≡C bending mode is weak. There is a strong cross-mode vibronic coupling of the two bending vibrations, which may be due to a vibronic resonance between the two bending vibrations. The spin-orbit energy splitting of the ground state has been determined for the first time and is found to be 209 ± 2 cm(-1).

Sensitivity of mechanical and metabolic functions to changes in coronary perfusion: A metabolic basis of perfusion-contraction coupling.

PubMed

Askenasy, N

2000-05-01

Experimental evidence indicates a metabolic basis of contraction-perfusion coupling during an increase in cardiac work load. This study aims to characterize adjustment of myocardial energy metabolism in response to acute low flow ischemia (LFI), and to determine its involvement in perfusion-contraction coupling. Intracellular parameters were measured in isolated rat hearts by NMR spectroscopy and biochemical methods during 30 min of graded LFI and reperfusion as compared to continuous perfusion (control). Oxygen pressure was set to reach maximal oxygen extraction at 70% coronary flow rate (CFR), therefore oxygen limitation was proportional to coronary underperfusion. At 69, 38 and 10% CFR left ventricular pressures decreased to 71, 43 and 25% of pre-ischemic values respectively (P<0.005 v 97% in control) without an increase in diastolic tone, and recovered to 92+/-3% after 30 min of reperfusion. Despite hydrolysis of high energy phosphates and cellular acidification, ADP concentrations were stable in underperfused hearts. At 69, 38 and 10% CFR, cytosolic phosphorylation potentials (PP) decreased from 74+/-10 m M(-1)during pre-ischemia to 40+/-6, 25+/-4 and 14+/-4 m M(-1)respectively (P<0.05 v 63+/-9 m M(-1)in control), and lactate efflux increased to 256+/-18, 386+/-22 and 490+/-43 micromol /gdw respectively (P<0.005 v 186+/-22 micromol/gdw in control). Glycogen contents decreased (P<0.005 v control) and accounted for 27-30% of lactate efflux. These results indicate: (a) proportionate depression of contraction force and glycogen contents, and increased glucose uptake and anaerobic energy production in the underperfused myocardium. Coordinated modulation of these parameters attributes cytosolic PP a regulatory function; (b) resetting of cytosolic PP to lower levels mediates perfusion-contraction coupling during graded LFI. The data are consistent with the concept that glycolytic energy production improves myocardial tolerance to ischemia. Copyright 2000 Academic Press.

Coupled-cluster and density functional theory studies of the electronic 0-0 transitions of the DNA bases.

PubMed

Ovchinnikov, Vasily A; Sundholm, Dage

2014-04-21

The 0-0 transitions of the electronic excitation spectra of the lowest tautomers of the four nucleotide (DNA) bases have been studied using linear-response approximate coupled-cluster singles and doubles (CC2) calculations. Excitation energies have also been calculated at the linear-response time-dependent density functional theory (TDDFT) level using the B3LYP functional. Large basis sets have been employed for ensuring that the obtained excitation energies are close to the basis-set limit. Zero-point vibrational energy corrections have been calculated at the B3LYP and CC2 levels for the ground and excited states rendering direct comparisons with high-precision spectroscopy measurements feasible. The obtained excitation energies for the 0-0 transitions of the first excited states of guanine tautomers are in good agreement with experimental values confirming the experimental assignment of the energetic order of the tautomers of the DNA bases. For the experimentally detected guanine tautomers, the first excited state corresponds to a π→π* transition, whereas for the tautomers of adenine, thymine, and the lowest tautomer of cytosine the transition to the first excited state has n →π* character. The calculations suggest that the 0-0 transitions of adenine, thymine, and cytosine are not observed in the absorption spectrum due to the weak oscillator strength of the formally symmetry-forbidden transitions, while 0-0 transitions of thymine have been detected in fluorescence excitation spectra.

Coupled-cluster based basis sets for valence correlation calculations

DOE Office of Scientific and Technical Information (OSTI.GOV)

Claudino, Daniel; Bartlett, Rodney J., E-mail: bartlett@qtp.ufl.edu; Gargano, Ricardo

Novel basis sets are generated that target the description of valence correlation in atoms H through Ar. The new contraction coefficients are obtained according to the Atomic Natural Orbital (ANO) procedure from CCSD(T) (coupled-cluster singles and doubles with perturbative triples correction) density matrices starting from the primitive functions of Dunning et al. [J. Chem. Phys. 90, 1007 (1989); ibid. 98, 1358 (1993); ibid. 100, 2975 (1993)] (correlation consistent polarized valence X-tuple zeta, cc-pVXZ). The exponents of the primitive Gaussian functions are subject to uniform scaling in order to ensure satisfaction of the virial theorem for the corresponding atoms. These newmore » sets, named ANO-VT-XZ (Atomic Natural Orbital Virial Theorem X-tuple Zeta), have the same number of contracted functions as their cc-pVXZ counterparts in each subshell. The performance of these basis sets is assessed by the evaluation of the contraction errors in four distinct computations: correlation energies in atoms, probing the density in different regions of space via 〈r{sup n}〉 (−3 ≤ n ≤ 3) in atoms, correlation energies in diatomic molecules, and the quality of fitting potential energy curves as measured by spectroscopic constants. All energy calculations with ANO-VT-QZ have contraction errors within “chemical accuracy” of 1 kcal/mol, which is not true for cc-pVQZ, suggesting some improvement compared to the correlation consistent series of Dunning and co-workers.« less

Comparative analysis of proton- and neutron-halo breakups

NASA Astrophysics Data System (ADS)

Mukeru, B.

2018-06-01

A detailed analysis of the proton- and neutron-halo breakup cross sections is presented. Larger neutron-halo breakup cross sections than proton-halo breakup cross sections are obtained. This is found to be mainly due to the projectile structure, namely the ground state wave function and the dipole electric response function. It is also found that the continuum–continuum couplings are stronger in the proton-halo breakup than in the neutron-halo breakup. The increase of proton- and neutron-halo ground state separation energy slightly strengthens these couplings in the proton- and neutron-halo total and nuclear breakups, while they are weakened in the proton- and neutron-halo Coulomb breakups. The Coulomb-nuclear interference remains strongly destructive in both proton- and neutron-halo breakups and this is independent of the ground state separation energy. The results also show that the increase of the neutron-halo ground state separation energy decreases significantly the agreement between the proton- and neutron-halo breakup cross sections, both qualitatively and quantitatively. It is obtained that when the proton-halo ground state separation energy is increased by a factor of 4.380, the proton-halo breakup cross section is reduced by a factor of 4.392, indicating a clear proportionality. However, when the neutron-halo ground state separation energy is increased by the same factor, the neutron-halo total breakup cross section is reduced by a factor of 8.522.

How does the plasmonic enhancement of molecular absorption depend on the energy gap between molecular excitation and plasmon modes: a mixed TDDFT/FDTD investigation.

PubMed

Sun, Jin; Li, Guang; Liang, WanZhen

2015-07-14

A real-time time-dependent density functional theory coupled with the classical electrodynamics finite difference time domain technique is employed to systematically investigate the optical properties of hybrid systems composed of silver nanoparticles (NPs) and organic adsorbates. The results demonstrate that the molecular absorption spectra throughout the whole energy range can be enhanced by the surface plasmon resonance of Ag NPs; however, the absorption enhancement ratio (AER) for each absorption band differs significantly from the others, leading to the quite different spectral profiles of the hybrid complexes in contrast to those of isolated molecules or sole NPs. Detailed investigations reveal that the AER is sensitive to the energy gap between the molecular excitation and plasmon modes. As anticipated, two separate absorption bands, corresponding to the isolated molecules and sole NPs, have been observed at a large energy gap. When the energy gap approaches zero, the molecular excitation strongly couples with the plasmon mode to form the hybrid exciton band, which possesses the significantly enhanced absorption intensity, a red-shifted peak position, a surprising strongly asymmetric shape of the absorption band, and the nonlinear Fano effect. Furthermore, the dependence of surface localized fields and the scattering response functions (SRFs) on the geometrical parameters of NPs, the NP-molecule separation distance, and the external-field polarizations has also been depicted.

Temperature Dependence of the Energy Levels of Methylammonium Lead Iodide Perovskite from First-Principles.

PubMed

Saidi, Wissam A; Poncé, Samuel; Monserrat, Bartomeu

2016-12-15

Environmental effects and intrinsic energy-loss processes lead to fluctuations in the operational temperature of solar cells, which can profoundly influence their power conversion efficiency. Here we determine from first-principles the effects of temperature on the band gap and band edges of the hybrid pervoskite CH 3 NH 3 PbI 3 by accounting for electron-phonon coupling and thermal expansion. From 290 to 380 K, the computed band gap change of 40 meV coincides with the experimental change of 30-40 meV. The calculation of electron-phonon coupling in CH 3 NH 3 PbI 3 is particularly intricate as the commonly used Allen-Heine-Cardona theory overestimates the band gap change with temperature, and excellent agreement with experiment is only obtained when including high-order terms in the electron-phonon interaction. We also find that spin-orbit coupling enhances the electron-phonon coupling strength but that the inclusion of nonlocal correlations using hybrid functionals has little effect. We reach similar conclusions in the metal-halide perovskite CsPbI 3 . Our results unambiguously confirm for the first time the importance of high-order terms in the electron-phonon coupling by direct comparison with experiment.

Analysis of the S{sub 2}←S{sub 0} vibronic spectrum of the ortho-cyanophenol dimer using a multimode vibronic coupling approach

DOE Office of Scientific and Technical Information (OSTI.GOV)

Kopec, Sabine; Köppel, Horst; Ottiger, Philipp

2015-02-28

The S{sub 2}←S{sub 0} vibronic spectrum of the ortho-cyanophenol dimer (oCP){sub 2} is analyzed in a joint experimental and theoretical investigation. Vibronic excitation energies up to 750 cm{sup −1} are covered, which extends our previous analysis of the quenching of the excitonic splitting in this and related species [Kopec et al., J. Chem. Phys. 137, 184312 (2012)]. As we demonstrate, this necessitates an extension of the coupling model. Accordingly, we compute the potential energy surfaces of the ortho-cyanophenol dimer (oCP){sub 2} along all relevant normal modes using the approximate second-order coupled cluster method RI-CC2 and extract the corresponding coupling constantsmore » using the linear and quadratic vibronic coupling scheme. These serve as the basis to calculate the vibronic spectrum. The theoretical results are found to be in good agreement with the experimental highly resolved resonant two-photon ionization spectrum. This allows to interpret key features of the excitonic and vibronic interactions in terms of nodal patterns of the underlying vibronic wave functions.« less

Electronic coupling matrix elements from charge constrained density functional theory calculations using a plane wave basis set

NASA Astrophysics Data System (ADS)

Oberhofer, Harald; Blumberger, Jochen

2010-12-01

We present a plane wave basis set implementation for the calculation of electronic coupling matrix elements of electron transfer reactions within the framework of constrained density functional theory (CDFT). Following the work of Wu and Van Voorhis [J. Chem. Phys. 125, 164105 (2006)], the diabatic wavefunctions are approximated by the Kohn-Sham determinants obtained from CDFT calculations, and the coupling matrix element calculated by an efficient integration scheme. Our results for intermolecular electron transfer in small systems agree very well with high-level ab initio calculations based on generalized Mulliken-Hush theory, and with previous local basis set CDFT calculations. The effect of thermal fluctuations on the coupling matrix element is demonstrated for intramolecular electron transfer in the tetrathiafulvalene-diquinone (Q-TTF-Q-) anion. Sampling the electronic coupling along density functional based molecular dynamics trajectories, we find that thermal fluctuations, in particular the slow bending motion of the molecule, can lead to changes in the instantaneous electron transfer rate by more than an order of magnitude. The thermal average, ( {< {| {H_ab } |^2 } > } )^{1/2} = 6.7 {mH}, is significantly higher than the value obtained for the minimum energy structure, | {H_ab } | = 3.8 {mH}. While CDFT in combination with generalized gradient approximation (GGA) functionals describes the intermolecular electron transfer in the studied systems well, exact exchange is required for Q-TTF-Q- in order to obtain coupling matrix elements in agreement with experiment (3.9 mH). The implementation presented opens up the possibility to compute electronic coupling matrix elements for extended systems where donor, acceptor, and the environment are treated at the quantum mechanical (QM) level.

A spatially homogeneous and isotropic Einstein-Dirac cosmology

NASA Astrophysics Data System (ADS)

Finster, Felix; Hainzl, Christian

2011-04-01

We consider a spatially homogeneous and isotropic cosmological model where Dirac spinors are coupled to classical gravity. For the Dirac spinors we choose a Hartree-Fock ansatz where all one-particle wave functions are coherent and have the same momentum. If the scale function is large, the universe behaves like the classical Friedmann dust solution. If however the scale function is small, quantum effects lead to oscillations of the energy-momentum tensor. It is shown numerically and proven analytically that these quantum oscillations can prevent the formation of a big bang or big crunch singularity. The energy conditions are analyzed. We prove the existence of time-periodic solutions which go through an infinite number of expansion and contraction cycles.

The role of the tunneling matrix element and nuclear reorganization in the design of quantum-dot cellular automata molecules

NASA Astrophysics Data System (ADS)

Henry, Jackson; Blair, Enrique P.

2018-02-01

Mixed-valence molecules provide an implementation for a high-speed, energy-efficient paradigm for classical computing known as quantum-dot cellular automata (QCA). The primitive device in QCA is a cell, a structure with multiple quantum dots and a few mobile charges. A single mixed-valence molecule can function as a cell, with redox centers providing quantum dots. The charge configuration of a molecule encodes binary information, and device switching occurs via intramolecular electron transfer between dots. Arrays of molecular cells adsorbed onto a substrate form QCA logic. Individual cells in the array are coupled locally via the electrostatic electric field. This device networking enables general-purpose computing. Here, a quantum model of a two-dot molecule is built in which the two-state electronic system is coupled to the dominant nuclear vibrational mode via a reorganization energy. This model is used to explore the effects of the electronic inter-dot tunneling (coupling) matrix element and the reorganization energy on device switching. A semi-classical reduction of the model also is made to investigate the competition between field-driven device switching and the electron-vibrational self-trapping. A strong electron-vibrational coupling (high reorganization energy) gives rise to self-trapping, which inhibits the molecule's ability to switch. Nonetheless, there remains an expansive area in the tunneling-reorganization phase space where molecules can support adequate tunneling. Thus, the relationship between the tunneling matrix element and the reorganization energy affords significant leeway in the design of molecules viable for QCA applications.

Hybrid density functional study of organic magnetic crystals: bi-metallic CrIII cyanides and rhombohedral C60

NASA Astrophysics Data System (ADS)

Chan, J. A.; Montanari, B.; Chan, W. L.; Harrison, N. M.

Periodic hybrid-exchange density functional theory calculations have been used to investigate the magnetic properties of two classes of organic magnets, namely the bi-metallic CrIII cyanides and the polymerized rhombohedral C60 fullerenes (Rh-C60). For the systems KMII[CrIII(CN)6] with M II=V, Mn, Ni and CrIII[CrIII(CN)6], the magnetic ordering energies, Mulliken populations, and spin density plots are reported for the optimized geometries. The qualitative nature of the magnetic coupling mechanism is consistent with that observed in previous unrestricted Hartree-Fock calculations, but the coupling energies computed here are significantly higher. The increased coupling is found to be a result of both changes in the geometry and the electronic structure resulting from the more reliable treatment of electronic exchange and correlation effects. The existence of long-range coupling between local spin moments is investigated in three different defective Rh-C60 structures: (i) a previously proposed prototype structure, where an atom is removed from the C60 cage; (ii) a related structure in which vacancies in nearby cages are brought closer together in pairs; and (iii) a structure where the intra-fullerene bond between the two inter-fullerene bonds is broken spontaneously after applying isotropic pressure to one layer of the Rh-C60 structure. All of these structures are characterized by low flat spin polarized bands at the Fermi edge and localized spin moments around the defects, but no evidence of long-range magnetic coupling is found.

Solvatochromic shifts from coupled-cluster theory embedded in density functional theory

NASA Astrophysics Data System (ADS)

Höfener, Sebastian; Gomes, André Severo Pereira; Visscher, Lucas

2013-09-01

Building on the framework recently reported for determining general response properties for frozen-density embedding [S. Höfener, A. S. P. Gomes, and L. Visscher, J. Chem. Phys. 136, 044104 (2012)], 10.1063/1.3675845, in this work we report a first implementation of an embedded coupled-cluster in density-functional theory (CC-in-DFT) scheme for electronic excitations, where only the response of the active subsystem is taken into account. The formalism is applied to the calculation of coupled-cluster excitation energies of water and uracil in aqueous solution. We find that the CC-in-DFT results are in good agreement with reference calculations and experimental results. The accuracy of calculations is mainly sensitive to factors influencing the correlation treatment (basis set quality, truncation of the cluster operator) and to the embedding treatment of the ground-state (choice of density functionals). This allows for efficient approximations at the excited state calculation step without compromising the accuracy. This approximate scheme makes it possible to use a first principles approach to investigate environment effects with specific interactions at coupled-cluster level of theory at a cost comparable to that of calculations of the individual subsystems in vacuum.

Particlelike solutions of the Einstein-Dirac equations

NASA Astrophysics Data System (ADS)

Finster, Felix; Smoller, Joel; Yau, Shing-Tung

1999-05-01

The coupled Einstein-Dirac equations for a static, spherically symmetric system of two fermions in a singlet spinor state are derived. Using numerical methods, we construct an infinite number of solitonlike solutions of these equations. The stability of the solutions is analyzed. For weak coupling (i.e., small rest mass of the fermions), all the solutions are linearly stable (with respect to spherically symmetric perturbations), whereas for stronger coupling, both stable and unstable solutions exist. For the physical interpretation, we discuss how the energy of the fermions and the (ADM) mass behave as functions of the rest mass of the fermions. Although gravitation is not renormalizable, our solutions of the Einstein-Dirac equations are regular and well behaved even for strong coupling.

Bi-functional effects of lengthening aliphatic chain of phthalimide-based negative redox couple and its non-aqueous flow battery performance at stack cell

NASA Astrophysics Data System (ADS)

Kim, Hyun-seung; Hwang, Seunghae; Kim, Youngjin; Ryu, Ji Heon; Oh, Seung M.; Kim, Ki Jae

2018-04-01

Effects of lengthening an aliphatic chain of a phthalimide-based negative redox couple for non-aqueous flow batteries are examined. The working voltage and solubility of N-butylphthalimide are 0.1 V lower and four times greater (2.0 M) than those of methyl-substituted phthalimide. These enhanced properties are attributed to a lower packing density. Consequently, the energy density of the proposed redox couple is greatly enhanced from butyl substitution. Furthermore, the results of the stack flow cell test with N,N,N',N'-tetramethyl-p-phenylenediamine positive redox couple show advantageous features of this non-aqueous flow battery system: a stable Coulombic efficiency and high working voltage.

Vibronic coupling effect on circular dichroism spectrum: Carotenoid-retinal interaction in xanthorhodopsin

NASA Astrophysics Data System (ADS)

Fujimoto, Kazuhiro J.; Balashov, Sergei P.

2017-03-01

The role of vibronic coupling of antenna carotenoid and retinal in xanthorhodopsin (XR) in its circular dichroism (CD) spectrum is examined computationally. A vibronic exciton model combined with a transition-density-fragment interaction (TDFI) method is developed, and applied to absorption and CD spectral calculations of XR. The TDFI method is based on the electronic Coulomb and exchange interactions between transition densities for individual chromophores [K. J. Fujimoto, J. Chem. Phys. 137, 034101 (2012)], which provides a quantitative description of electronic coupling energy. The TDFI calculation reveals a dominant contribution of the Coulomb interaction to the electronic coupling energy and a negligible contribution of the exchange interaction, indicating that the antenna function of carotenoid results from the Förster type of excitation-energy transfer, not from the Dexter one. The calculated absorption and CD spectra successfully reproduce the main features of the experimental results, which allow us to investigate the mechanism of biphasic CD spectrum observed in XR. The results indicate that vibronic coupling between carotenoid and retinal plays a significant role in the shape of the CD spectrum. Further analysis reveals that the negative value of electronic coupling directly contributes to the biphasic shape of CD spectrum. This study also reveals that the C6—C7 bond rotation of salinixanthin is not the main factor for the biphasic CD spectrum although it gives a non-negligible contribution to the spectral shift. The present method is useful for analyzing the molecular mechanisms underlying the chromophore-chromophore interactions in biological systems.

Comparing T-odd and T-even spin sum rules

DOE Office of Scientific and Technical Information (OSTI.GOV)

Teryaev, O.V.

2015-04-10

Sum rules for T-even and T-odd structure functions and parton distributions are considered. The case of spin-dependent distributions related to energy-momentum tensor (EMT) is specifically addressed. The Burkardt sum rule for T-odd Sivers functions may be related to EMT provided the imaginary prescription for gluonic pole correlator is incorporated. The momentum sum rule for deuteron tensor spin structure function allows one to probe indirectly the gravity couplings to quarks and gluons.

Direct Observation of Electron-Phonon Coupling and Slow Vibrational Relaxation in Organic-Inorganic Hybrid Perovskites.

PubMed

Straus, Daniel B; Hurtado Parra, Sebastian; Iotov, Natasha; Gebhardt, Julian; Rappe, Andrew M; Subotnik, Joseph E; Kikkawa, James M; Kagan, Cherie R

2016-10-05

Quantum and dielectric confinement effects in 2D hybrid perovskites create excitons with a binding energy exceeding 150 meV. We exploit the large exciton binding energy to study exciton and carrier dynamics as well as electron-phonon coupling in hybrid perovskites using absorption and photoluminescence (PL) spectroscopies. At temperatures below 75 K, we resolve splitting of the excitonic absorption and PL into multiple regularly-spaced resonances every 40-46 meV, consistent with electron-phonon coupling to phonons located on the organic cation. We also resolve resonances with a 14 meV spacing, in accord with coupling to phonons with mixed organic and inorganic character, and these assignments are supported by density-functional theory calculations. Hot exciton PL and time-resolved PL measurements show that vibrational relaxation occurs on a picosecond timescale competitive with that for PL. At temperatures above 75 K, excitonic absorption and PL exhibit homogeneous broadening. While absorption remains homogeneous, PL becomes inhomogeneous below 75K, which we speculate is caused by the formation and subsequent dynamics of a polaronic exciton.

A theoretical examination of the performances of wavelength multiplexers utilizing planar optical waveguides

NASA Astrophysics Data System (ADS)

Gomaa, M. L.; Chartier, G.

1985-04-01

The performances of distributed coupling wavelength multiplexer-demultiplexer devices for optical telecommunications applications, i.e., data transfer, are assessed theoretically. The values used for the refraction indices and waveguide dimensions are based on the ionic exchange between the glass layer and a base salt bath. Gradients in the indices are also considered. A shift of indices is assumed to be present between parallel waveguides of different thicknesses separated by a liquid bath. The behavior of the two waveguides is then the variations of the coupling and energy exchanged as functions of the wavelength transmitted. Attention is also given to the case of identical coupled waveguides.

A diagnostic for determining the quality of single-reference electron correlation methods

NASA Technical Reports Server (NTRS)

Lee, Timothy J.; Taylor, Peter R.

1989-01-01

It was recently proposed that the Euclidian norm of the t(sub 1) vector of the coupled cluster wave function (normalized by the number of electrons included in the correlation procedure) could be used to determine whether a single-reference-based electron correlation procedure is appopriate. This diagnostic, T(sub 1) is defined for use with self-consistent-field molecular orbitals and is invariant to the same orbital rotations as the coupled cluster energy. T(sub 1) is investigated for several different chemical systems which exhibit a range of multireference behavior, and is shown to be an excellent measure of the importance of non-dynamical electron correlation and is far superior to C(sub 0) from a singles and doubles configuration interaction wave function. It is further suggested that when the aim is to recover a large fraction of the dynamical electron correlation energy, a large T(sub 1) (i.e., greater than 0.02) probably indicates the need for a multireference electron correlation procedure.

A diagnostic for determining the quality of single-reference electron correlation methods

NASA Technical Reports Server (NTRS)

Lee, Timothy J.; Taylor, Peter R.

1989-01-01

It was recently proposed that the Euclidian norm of the t sub 1 vector of the coupled cluster wave function (normalized by the number of electrons included in the correlation procedure) could be used to determine whether a single-reference-based electron correlation procedure is appropriate. This diagnostic, T sub 1, is defined for use with self consistent field molecular orbitals and is invariant to the same orbital rotations as the coupled cluster energy. T sub 1 is investigated for several different chemical systems which exhibit a range of multireference behavior, and is shown to be an excellent measure of the importance of nondynamical electron correlation and is far superior to C sub 0 from a singles and doubles configuration interaction wave function. It is further suggested that when the aim is to recover a large fraction of the dynamical electron correlation energy, a large T sub 1 (i.e., greater than 0.02) probably indicates the need for a multireference electron correlation procedure.

Nonlocal correlations in the orbital selective Mott phase of a one-dimensional multiorbital Hubbard model

DOE Office of Scientific and Technical Information (OSTI.GOV)

Li, S.; Kaushal, N.; Wang, Y.

Here, we study nonlocal correlations in a three-orbital Hubbard model defined on an extended one-dimensional chain using determinant quantum Monte Carlo and density matrix renormalization group methods. We focus on a parameter regime with robust Hund's coupling, which produces an orbital selective Mott phase (OSMP) at intermediate values of the Hubbard U, as well as an orbitally ordered ferromagnetic insulating state at stronger coupling. An examination of the orbital- and spin-correlation functions indicates that the orbital ordering occurs before the onset of magnetic correlations in this parameter regime as a function of temperature. In the OSMP, we find that themore » self-energy for the itinerant electrons is momentum dependent, indicating a degree of nonlocal correlations while the localized electrons have largely momentum independent self-energies. These nonlocal correlations also produce relative shifts of the holelike and electronlike bands within our model. The overall momentum dependence of these quantities is strongly suppressed in the orbitally ordered insulating phase.« less

Nonlocal correlations in the orbital selective Mott phase of a one-dimensional multiorbital Hubbard model

DOE PAGES

Li, S.; Kaushal, N.; Wang, Y.; ...

2016-12-12

Here, we study nonlocal correlations in a three-orbital Hubbard model defined on an extended one-dimensional chain using determinant quantum Monte Carlo and density matrix renormalization group methods. We focus on a parameter regime with robust Hund's coupling, which produces an orbital selective Mott phase (OSMP) at intermediate values of the Hubbard U, as well as an orbitally ordered ferromagnetic insulating state at stronger coupling. An examination of the orbital- and spin-correlation functions indicates that the orbital ordering occurs before the onset of magnetic correlations in this parameter regime as a function of temperature. In the OSMP, we find that themore » self-energy for the itinerant electrons is momentum dependent, indicating a degree of nonlocal correlations while the localized electrons have largely momentum independent self-energies. These nonlocal correlations also produce relative shifts of the holelike and electronlike bands within our model. The overall momentum dependence of these quantities is strongly suppressed in the orbitally ordered insulating phase.« less

Diffusion Monte Carlo study of strongly interacting two-dimensional Fermi gases

DOE PAGES

Galea, Alexander; Dawkins, Hillary; Gandolfi, Stefano; ...

2016-02-01

Ultracold atomic Fermi gases have been a popular topic of research, with attention being paid recently to two-dimensional (2D) gases. In this work, we perform T=0 ab initio diffusion Monte Carlo calculations for a strongly interacting two-component Fermi gas confined to two dimensions. We first go over finite-size systems and the connection to the thermodynamic limit. After that, we illustrate pertinent 2D scattering physics and properties of the wave function. We then show energy results for the strong-coupling crossover, in between the Bose-Einstein condensation (BEC) and Bardeen-Cooper-Schrieffer (BCS) regimes. Our energy results for the BEC-BCS crossover are parametrized to producemore » an equation of state, which is used to determine Tan's contact. We carry out a detailed comparison with other microscopic results. Lastly, we calculate the pairing gap for a range of interaction strengths in the strong coupling regime, following from variationally optimized many-body wave functions.« less

Inclusion of particle-vibration coupling in the Fayans functional: Odd-even mass differences of semimagic nuclei

NASA Astrophysics Data System (ADS)

Saperstein, E. E.; Baldo, M.; Pankratov, S. S.; Tolokonnikov, S. V.

2018-05-01

A method is presented to evaluate the particle-phonon coupling (PC) corrections to the single-particle energies in semimagic nuclei, based on the direct solution of the Dyson equation with PC-corrected mass operator. It is used for finding the odd-even mass difference between even Pb and Sn isotopes and their odd-proton neighbors. The Fayans energy density functional DF3-a is used, which gives rather highly accurate predictions for these mass differences already at the mean-field level. In the case of the lead chain, account for the PC corrections induced by the low-lying phonons 21+ and 31- makes agreement of the theory with the experimental data significantly better. For the tin chain, the situation is not so definite. In this case, the PC corrections make agreement better in the case of the addition mode but they spoil the agreement for the removal mode. We discuss the reason for such a discrepancy.

Conformational Profiling of the AT1 Angiotensin II Receptor Reflects Biased Agonism, G Protein Coupling, and Cellular Context.

PubMed

Devost, Dominic; Sleno, Rory; Pétrin, Darlaine; Zhang, Alice; Shinjo, Yuji; Okde, Rakan; Aoki, Junken; Inoue, Asuka; Hébert, Terence E

2017-03-31

Here, we report the design and use of G protein-coupled receptor-based biosensors to monitor ligand-mediated conformational changes in receptors in intact cells. These biosensors use bioluminescence resonance energy transfer with Renilla luciferase (RlucII) as an energy donor, placed at the distal end of the receptor C-tail, and the small fluorescent molecule FlAsH as an energy acceptor, its binding site inserted at different positions throughout the intracellular loops and C-terminal tail of the angiotensin II type I receptor. We verified that the modifications did not compromise receptor localization or function before proceeding further. Our biosensors were able to capture effects of both canonical and biased ligands, even to the extent of discriminating between different biased ligands. Using a combination of G protein inhibitors and HEK 293 cell lines that were CRISPR/Cas9-engineered to delete Gα q , Gα 11 , Gα 12 , and Gα 13 or β-arrestins, we showed that Gα q and Gα 11 are required for functional responses in conformational sensors in ICL3 but not ICL2. Loss of β-arrestin did not alter biased ligand effects on ICL2P2. We also demonstrate that such biosensors are portable between different cell types and yield context-dependent readouts of G protein-coupled receptor conformation. Our study provides mechanistic insights into signaling events that depend on either G proteins or β-arrestin. © 2017 by The American Society for Biochemistry and Molecular Biology, Inc.

Planar pyrochlore: A strong-coupling analysis

NASA Astrophysics Data System (ADS)

Brenig, Wolfram; Honecker, Andreas

2002-04-01

Recent investigations of the two-dimensional spin-1/2 checkerboard lattice favor a valence bond crystal with long-range quadrumer order [J.-B. Fouet, M. Mambrini, P. Sindzingre, and C. Lhuillier, cond-mat/0108070 (unpublished)]. Starting from the limit of isolated quadrumers, we perform a complementary analysis of the evolution of the spectrum as a function of the interquadrumer coupling j using both exact diagonalization (ED) and series expansion (SE) by continuous unitary transformation. We compute (i) the ground-state energy, (ii) the elementary triplet excitations, and (iii) singlet excitations on finite systems and find very good agreement between SE and ED. In the thermodynamic limit we find a ground-state energy substantially lower than that documented in the literature. The elementary triplet excitation is shown to be gapped and almost dispersionless, whereas the singlet sector contains strongly dispersive modes. Evidence is presented for the low energy singlet excitations in the spin gap in the vicinity of j=1 to result from a large downward renormalization of local high-energy states.

Theoretical characterization of charge transport in chromia (α-Cr2O3)

NASA Astrophysics Data System (ADS)

Iordanova, N.; Dupuis, M.; Rosso, K. M.

2005-08-01

Transport of conduction electrons and holes through the lattice of α-Cr2O3 (chromia) is modeled as a valence alternation of chromium cations using ab initio electronic structure calculations and electron-transfer theory. In the context of the small polaron model, a cluster approach was used to compute quantities controlling the mobility of localized electrons and holes, i.e., the reorganization energy and the electronic coupling matrix element that enter Marcus' theory. The calculation of the electronic coupling followed the generalized Mulliken-Hush approach using the complete active space self-consistent-field (CASSCF) method and the quasidiabatic method. Our findings indicate that hole mobility is more than three orders of magnitude larger than electron mobility in both (001) and [001] lattice directions. The difference arises mainly from the larger internal reorganization energy calculated for electron-transport relative to hole-transport processes while electronic couplings have similar magnitudes. The much larger hole mobility versus electron mobility in α-Cr2O3 is in contrast to similar hole and electron mobilities in hematite α-Fe2O3 previously calculated. Our calculations also indicate that the electronic coupling for all charge-transfer processes of interest is smaller than for the corresponding processes in hematite. This variation is attributed to the weaker interaction between the metal 3d states and the O(2p ) states in chromia than in hematite, leading to a smaller overlap between the charge-transfer donor and acceptor wave functions and smaller superexchange coupling in chromia. Nevertheless, the weaker coupling in chromia is still sufficiently large to suggest that charge-transport processes in chromia are adiabatic in nature. The electronic coupling is found to depend on both the superexchange interaction through the bridging oxygen atoms and the d-shell electron-spin coupling within the Cr-Cr donor-acceptor pair, while the reorganization energy is essentially independent of the electron-spin coupling.

Coupling of Multiple Coulomb Scattering with Energy Loss and Straggling in HZETRN

NASA Technical Reports Server (NTRS)

Mertens, Christopher J.; Wilson, John W.; Walker, Steven A.; Tweed, John

2007-01-01

The new version of the HZETRN deterministic transport code based on Green's function methods, and the incorporation of ground-based laboratory boundary conditions, has lead to the development of analytical and numerical procedures to include off-axis dispersion of primary ion beams due to small-angle multiple Coulomb scattering. In this paper we present the theoretical formulation and computational procedures to compute ion beam broadening and a methodology towards achieving a self-consistent approach to coupling multiple scattering interactions with ionization energy loss and straggling. Our initial benchmark case is a 60 MeV proton beam on muscle tissue, for which we can compare various attributes of beam broadening with Monte Carlo simulations reported in the open literature.

Vibration control in smart coupled beams subjected to pulse excitations

NASA Astrophysics Data System (ADS)

Pisarski, Dominik; Bajer, Czesław I.; Dyniewicz, Bartłomiej; Bajkowski, Jacek M.

2016-10-01

In this paper, a control method to stabilize the vibration of adjacent structures is presented. The control is realized by changes of the stiffness parameters of the structure's couplers. A pulse excitation applied to the coupled adjacent beams is imposed as the kinematic excitation. For such a representation, the designed control law provides the best rate of energy dissipation. By means of a stability analysis, the performance in different structural settings is studied. The efficiency of the proposed strategy is examined via numerical simulations. In terms of the assumed energy metric, the controlled structure outperforms its passively damped equivalent by over 50 percent. The functionality of the proposed control strategy should attract the attention of practising engineers who seek solutions to upgrade existing damping systems.

Effect of electron-phonon coupling on energy and density of states renormalizations of dynamically screened graphene

NASA Astrophysics Data System (ADS)

Leblanc, J. P. F.; Carbotte, J. P.; Nicol, E. J.

2012-02-01

Motivated by recent tunneling and angle-resolved photoemission (ARPES) work [1,2], we explore the combined effect of electron-electron and electron-phonon couplings on the renormalized energy dispersion, the spectral function, and the density of states of doped graphene. We find that the plasmarons seen in ARPES are also observable in the density of states and appear as structures with quadratic dependence on energy about the minima. Further, we illustrate how knowledge of the slopes of both the density of states and the renormalized dispersion near the Fermi level can allow for the separation of momentum and frequency dependent renormalizations to the Fermi velocity. This analysis should allow for the isolation of the renormalization due to the electron-phonon interaction from that of the electron-electron interaction. [4pt] [1] Brar et al. Phys. Rev. Lett. 104, 036805 (2010) [2] Bostwick et al. Science 328, p.999 (2010)

Energy partitioning in an inductively driven rail gun

NASA Technical Reports Server (NTRS)

Sen, K. K.; Ray, P. K.

1984-01-01

The equations describing the performance of an inductively driven rail are analyzed numerically. Friction between the projectile and rails is included through an empirical formulation. The equations are applied to the experiment of Rashleigh and Marshall to obtain an estimate of energy distribution in rail guns as a function of time. It is found that only 15 percent of energy delivered by the inductor to the gun is transformed into the kinetic energy of the projectile. This study provides an insight into the nature of nonlinear coupling involved in the electromechanical interactions in a rail gun.

Mutual 3:1 subharmonic synchronization in a micromachined silicon disk resonator

NASA Astrophysics Data System (ADS)

Taheri-Tehrani, Parsa; Guerrieri, Andrea; Defoort, Martial; Frangi, Attilio; Horsley, David A.

2017-10-01

We demonstrate synchronization between two intrinsically coupled oscillators that are created from two distinct vibration modes of a single micromachined disk resonator. The modes have a 3:1 subharmonic frequency relationship and cubic, non-dissipative electromechanical coupling between the modes enables their two frequencies to synchronize. Our experimental implementation allows the frequency of the lower frequency oscillator to be independently controlled from that of the higher frequency oscillator, enabling study of the synchronization dynamics. We find close quantitative agreement between the experimental behavior and an analytical coupled-oscillator model as a function of the energy in the two oscillators. We demonstrate that the synchronization range increases when the lower frequency oscillator is strongly driven and when the higher frequency oscillator is weakly driven. This result suggests that synchronization can be applied to the frequency-selective detection of weak signals and other mechanical signal processing functions.

The iron-isotope fractionation dictated by the carboxylic functional: An ab-initio investigation

NASA Astrophysics Data System (ADS)

Ottonello, G.; Vetuschi Zuccolini, M.

2008-12-01

The ground-state geometries, electronic energies and vibrational properties of carboxylic complexes of iron were investigated both in vacuo and under the effect of a reaction field, to determine thermodynamic properties of iron-acetates and the role of the carboxylic functional on the isotopic imprinting of this metal in metalorganic complexation. The electronic energy, zero point corrections and thermal corrections of these substances at variational state were investigated at the DFT/B3LYP level of theory with different basis set expansions and the effect of the reaction field on the variational structures was investigated through the Polarized Continuun Model. Thermochemical cycle calculations, combined with solvation energy calculations and appropriate scaling from absolute to conventional properties allowed to compute the Gibbs free energy of formation from the elements of the investigated aqueous species and to select the best procedure to be applied in the successive vibrational analysis. The best compliance with the few existing thermodynamic data for these substances was obtained by coupling the gas phase calculations at DFT/B3LYP level with the [6-31G(d,p)]-[6-31G+(d,p)] (for cations and neutral molecules - anions; respectively) with solvation calculations adopting atomic radii optimized for the HF/6-31G(d) level of theory (UAHF). A vibrational analysis conducted on 54Fe, 56Fe, 57Fe and 58Fe gaseous isotopomers yielded reduced partition function ratios which increased not only with the nominal valence of the central cation, as expected, but, more importantly, with the extent of the complexation operated by the organic functional. Coupling thermodynamic data with separative effects it was shown that this last is controlled, as expected, by the relative bond strength of the complex in both aggregation states. Through the Integral Equation Formalism of the Polarized Continuum Model (IEFPCM) the effect of the ionic strength of the solution and of a T-dependent permittivity on the energy and separative effects of the solvated metalorganic complexes were analyzed in detail. The solvent effect in the standard state (hypothetical one-molal solution referred to infinite dilution; T = 298.15 K, P = 1 bar) is a limited reduction of the separative effects of all the isotopomeric couples. With an increase in T (and the concomitant decrease in the dielectric constant of the solvent) this effect diminishes progressively.

Analytical Energy Gradients for Excited-State Coupled-Cluster Methods

NASA Astrophysics Data System (ADS)

Wladyslawski, Mark; Nooijen, Marcel

The equation-of-motion coupled-cluster (EOM-CC) and similarity transformed equation-of-motion coupled-cluster (STEOM-CC) methods have been firmly established as accurate and routinely applicable extensions of single-reference coupled-cluster theory to describe electronically excited states. An overview of these methods is provided, with emphasis on the many-body similarity transform concept that is the key to a rationalization of their accuracy. The main topic of the paper is the derivation of analytical energy gradients for such non-variational electronic structure approaches, with an ultimate focus on obtaining their detailed algebraic working equations. A general theoretical framework using Lagrange's method of undetermined multipliers is presented, and the method is applied to formulate the EOM-CC and STEOM-CC gradients in abstract operator terms, following the previous work in [P.G. Szalay, Int. J. Quantum Chem. 55 (1995) 151] and [S.R. Gwaltney, R.J. Bartlett, M. Nooijen, J. Chem. Phys. 111 (1999) 58]. Moreover, the systematics of the Lagrange multiplier approach is suitable for automation by computer, enabling the derivation of the detailed derivative equations through a standardized and direct procedure. To this end, we have developed the SMART (Symbolic Manipulation and Regrouping of Tensors) package of automated symbolic algebra routines, written in the Mathematica programming language. The SMART toolkit provides the means to expand, differentiate, and simplify equations by manipulation of the detailed algebraic tensor expressions directly. The Lagrangian multiplier formulation establishes a uniform strategy to perform the automated derivation in a standardized manner: A Lagrange multiplier functional is constructed from the explicit algebraic equations that define the energy in the electronic method; the energy functional is then made fully variational with respect to all of its parameters, and the symbolic differentiations directly yield the explicit equations for the wavefunction amplitudes, the Lagrange multipliers, and the analytical gradient via the perturbation-independent generalized Hellmann-Feynman effective density matrix. This systematic automated derivation procedure is applied to obtain the detailed gradient equations for the excitation energy (EE-), double ionization potential (DIP-), and double electron affinity (DEA-) similarity transformed equation-of-motion coupled-cluster singles-and-doubles (STEOM-CCSD) methods. In addition, the derivatives of the closed-shell-reference excitation energy (EE-), ionization potential (IP-), and electron affinity (EA-) equation-of-motion coupled-cluster singles-and-doubles (EOM-CCSD) methods are derived. Furthermore, the perturbative EOM-PT and STEOM-PT gradients are obtained. The algebraic derivative expressions for these dozen methods are all derived here uniformly through the automated Lagrange multiplier process and are expressed compactly in a chain-rule/intermediate-density formulation, which facilitates a unified modular implementation of analytic energy gradients for CCSD/PT-based electronic methods. The working equations for these analytical gradients are presented in full detail, and their factorization and implementation into an efficient computer code are discussed.

Diagonal Born-Oppenheimer correction for coupled-cluster wave-functions

NASA Astrophysics Data System (ADS)

Shamasundar, K. R.

2018-06-01

We examine how geometry-dependent normalisation freedom of electronic wave-functions affects extraction of a meaningful diagonal Born-Oppenheimer correction (DBOC) to the ground-state Born-Oppenheimer potential energy surface (PES). By viewing this freedom as a kind of gauge-freedom, it is shown that DBOC and the resulting associated mass-dependent adiabatic PES are gauge-invariant quantities. A sum-over-states (SOS) formula for DBOC which explicitly exhibits this invariance is derived. A biorthogonal formulation suitable for DBOC computations using standard unnormalised coupled-cluster (CC) wave-functions is presented. This is shown to lead to a biorthogonal version of SOS formula with similar properties. On this basis, different computational schemes for evaluating DBOC using approximate CC wave-functions are derived. One of this agrees with the formula used in the current literature. The connection to adiabatic-to-diabatic transformations in non-adiabatic dynamics is explored and complications arising from biorthogonal nature of CC theory are identified.

Application of relativistic coupled-cluster theory to electron impact excitation of Mg+ in the plasma environment

NASA Astrophysics Data System (ADS)

Sharma, Lalita; Sahoo, Bijaya Kumar; Malkar, Pooja; Srivastava, Rajesh

2018-01-01

A relativistic coupled-cluster theory is implemented to study electron impact excitations of atomic species. As a test case, the electron impact excitations of the 3 s 2 S 1/2-3 p 2 P 1/2;3/2 resonance transitions are investigated in the singly charged magnesium (Mg+) ion using this theory. Accuracies of wave functions of Mg+ are justified by evaluating its attachment energies of the relevant states and compared with the experimental values. The continuum wave function of the projectile electron are obtained by solving Dirac equations assuming distortion potential as static potential of the ground state of Mg+. Comparison of the calculated electron impact excitation differential and total cross-sections with the available measurements are found to be in very good agreements at various incident electron energies. Further, calculations are carried out in the plasma environment in the Debye-Hückel model framework, which could be useful in the astrophysics. Influence of plasma strength on the cross-sections as well as linear polarization of the photon emission in the 3 p 2 P 3/2-3 s 2 S 1/2 transition is investigated for different incident electron energies.

Mechanism on brain information processing: Energy coding

NASA Astrophysics Data System (ADS)

Wang, Rubin; Zhang, Zhikang; Jiao, Xianfa

2006-09-01

According to the experimental result of signal transmission and neuronal energetic demands being tightly coupled to information coding in the cerebral cortex, the authors present a brand new scientific theory that offers a unique mechanism for brain information processing. They demonstrate that the neural coding produced by the activity of the brain is well described by the theory of energy coding. Due to the energy coding model's ability to reveal mechanisms of brain information processing based upon known biophysical properties, they cannot only reproduce various experimental results of neuroelectrophysiology but also quantitatively explain the recent experimental results from neuroscientists at Yale University by means of the principle of energy coding. Due to the theory of energy coding to bridge the gap between functional connections within a biological neural network and energetic consumption, they estimate that the theory has very important consequences for quantitative research of cognitive function.

Energy coding in biological neural networks

PubMed Central

Zhang, Zhikang

2007-01-01

According to the experimental result of signal transmission and neuronal energetic demands being tightly coupled to information coding in the cerebral cortex, we present a brand new scientific theory that offers an unique mechanism for brain information processing. We demonstrate that the neural coding produced by the activity of the brain is well described by our theory of energy coding. Due to the energy coding model’s ability to reveal mechanisms of brain information processing based upon known biophysical properties, we can not only reproduce various experimental results of neuro-electrophysiology, but also quantitatively explain the recent experimental results from neuroscientists at Yale University by means of the principle of energy coding. Due to the theory of energy coding to bridge the gap between functional connections within a biological neural network and energetic consumption, we estimate that the theory has very important consequences for quantitative research of cognitive function. PMID:19003513

Interstate vibronic coupling constants between electronic excited states for complex molecules

NASA Astrophysics Data System (ADS)

Fumanal, Maria; Plasser, Felix; Mai, Sebastian; Daniel, Chantal; Gindensperger, Etienne

2018-03-01

In the construction of diabatic vibronic Hamiltonians for quantum dynamics in the excited-state manifold of molecules, the coupling constants are often extracted solely from information on the excited-state energies. Here, a new protocol is applied to get access to the interstate vibronic coupling constants at the time-dependent density functional theory level through the overlap integrals between excited-state adiabatic auxiliary wavefunctions. We discuss the advantages of such method and its potential for future applications to address complex systems, in particular, those where multiple electronic states are energetically closely lying and interact. We apply the protocol to the study of prototype rhenium carbonyl complexes [Re(CO)3(N,N)(L)]n+ for which non-adiabatic quantum dynamics within the linear vibronic coupling model and including spin-orbit coupling have been reported recently.

Doubly fed induction machine

DOEpatents

Skeist, S. Merrill; Baker, Richard H.

2005-10-11

An electro-mechanical energy conversion system coupled between an energy source and an energy load including an energy converter device having a doubly fed induction machine coupled between the energy source and the energy load to convert the energy from the energy source and to transfer the converted energy to the energy load and an energy transfer multiplexer coupled to the energy converter device to control the flow of power or energy through the doubly fed induction machine.

A density functional theory (DFT) and time-dependent density functional theory (TDDFT) study on optical transitions in oligo(p-phenylenevinylene)-fullerene dyads and the applicability to resonant energy transfer.

PubMed

Toivonen, Teemu L J; Hukka, Terttu I

2007-06-07

The optical transitions of three different size oligo(p-phenylenevinylene)-fullerene dyads (OPV(n)-MPC(60); n = 2-4) and of the corresponding separate molecules are studied using density functional theory (DFT) and time-dependent density functional theory. The DFT is used to determine the geometries and the electronic structures of the ground states. Transition energies and excited-state structures are obtained from the TDDFT calculations. Resonant energy transfer from OPV(n) to MPC(60) is also studied and the Fermi golden rule is used, along with two simple models to describe the electronic coupling to calculate the energy transfer rates. The hybrid-type PBE0 functional is used with a split-valence basis set augmented with a polarization function (SV(P)) in calculations and the calculated results are compared to the corresponding experimental results. The calculated PBE0 spectra of the OPV(n)-MPC(60) dyads correspond to the experimental spectra very well and are approximately sums of the absorption spectra of the separate OPV(n) and MPC(60) molecules. Also, the absorption energies of OPV(n) and MPC(60) and the emission energies of OPV(n) are predicted well with the PBE0 functional. The PBE0 calculated resonant energy transfer rates are in a good agreement with the experimental rates and show the existence of many possible pathways for energy transfer from the first excited singlet states of the OPV(n) molecules to the MPC(60) molecule.

Direct Observation of Electron-Phonon Coupling and Slow Vibrational Relaxation in Organic-Inorganic Hybrid Perovskites

NASA Astrophysics Data System (ADS)

Hurtado Parra, Sebastian; Straus, Daniel; Iotov, Natasha; Fichera, Bryan; Gebhardt, Julian; Rappe, Andrew; Subotnik, Joseph; Kikkawa, James; Kagan, Cherie

Quantum and dielectric confinement effects in Ruddlesden-Popper 2D hybrid perovskites create excitons with a binding energy exceeding 150 meV. We exploit the large exciton binding energy to study exciton and carrier dynamics as well as electron-phonon coupling (EPC) in hybrid perovskites using absorption and photoluminescence (PL) spectroscopies. At temperatures <75 K, we resolve splitting of the excitonic absorption and PL into multiple regularly spaced resonances every 40-46 meV, consistent with EPC to phonons located on the organic cation. We also resolve resonances with a 14 meV spacing, in accord with coupling to phonons with mixed organic and inorganic character. These assignments are supported by density-functional theory calculations. Hot exciton PL and time-resolved PL measurements show that vibrational relaxation occurs on a picosecond time scale competitive with that for PL. At temperatures >75 K, excitonic absorption and PL exhibit homogeneous broadening. While absorption remains homogeneous, PL becomes inhomogeneous at temperatures <75K, which we speculate is caused by the formation and subsequent dynamics of a polaronic exciton. This work is supported by the U.S. Department of Energy, Office of Basic Energy Sciences Grant DE-SC0002158 and the National Science Foundation Graduate Research Fellowship Grant DGE-1321851.

Modeling of Inner Magnetosphere Coupling Processes

NASA Technical Reports Server (NTRS)

Khazanov, George V.

2011-01-01

The Ring Current (RC) is the biggest energy player in the inner magnetosphere. It is the source of free energy for Electromagnetic Ion Cyclotron (EMIC) wave excitation provided by a temperature anisotropy of RC ions, which develops naturally during inward E B convection from the plasmasheet. The cold plasmasphere, which is under the strong influence of the magnetospheric electric field, strongly mediates the RC-EMIC wave-particle-coupling process and ultimately becomes part of the particle and energy interplay. On the other hand, there is a strong influence of the RC on the inner magnetospheric electric and magnetic field configurations and these configurations, in turn, are important to RC dynamics. Therefore, one of the biggest needs for inner magnetospheric research is the continued progression toward a coupled, interconnected system with the inclusion of nonlinear feedback mechanisms between the plasma populations, the electric and magnetic fields, and plasma waves. As we clearly demonstrated in our studies, EMIC waves strongly interact with electrons and ions of energies ranging from approx.1 eV to approx.10 MeV, and that these waves strongly affect the dynamics of resonant RC ions, thermal electrons and ions, and the outer RB relativistic electrons. As we found, the rate of ion and electron scattering/heating in the Earth's magnetosphere is not only controlled by the wave intensity-spatial-temporal distribution but also strongly depends on the spectral distribution of the wave power. The latter is also a function of the plasmaspheric heavy ion content, and the plasma density and temperature distributions along the magnetic field lines. The above discussion places RC-EMIC wave coupling dynamics in context with inner magnetospheric coupling processes and, ultimately, relates RC studies with plasmaspheric and Superthermal Electrons formation processes as well as with outer RB physics.

The structure and energetics of Cr(CO)6 and Cr(CO)5

NASA Technical Reports Server (NTRS)

Barnes, Leslie A.; Liu, Bowen; Lindh, Roland

1992-01-01

The geometric structure of Cr(CO)6 is optimized at the modified coupled pair functional (MCPF), single and double excitation coupled-cluster (CCSD) and CCSD(T) levels of theory (including a perturbational estimate for connected triple excitations), and the force constants for the totally symmetric representation are determined. The geometry of Cr(CO)5 is partially optimized at the MCPF, CCSD, and CCSD(T) levels of theory. Comparison with experimental data shows that the CCSD(T) method gives the best results for the structures and force constants, and that remaining errors are probably due to deficiencies in the one-particle basis sets used for CO. The total binding energies of Cr(CO)6 and Cr(CO)5 are also determined at the MCPF, CCSD, and CCSD(T) levels of theory. The CCSD(T) method gives a much larger total binding energy than either the MCPF or CCSD methods. An analysis of the basis set superposition error (BSSE) at the MCPF level of treatment points out limitations in the one-particle basis used. Calculations using larger basis sets reduce the BSSE, but the total binding energy of Cr(CO)6 is still significantly smaller than the experimental value, although the first CO bond dissociation energy of Cr(CO)6 is well described. An investigation of 3s3p correlation reveals only a small effect. In the largest basis set, the total CO binding energy of Cr(CO)6 is estimated to be 140 kcal/mol at the CCSD(T) level of theory, or about 86 percent of the experimental value. The remaining discrepancy between the experimental and theoretical value is probably due to limitations in the one-particle basis, rather than limitations in the correlation treatment. In particular an additional d function and an f function on each C and O are needed to obtain quantitative results. This is underscored by the fact that even using a very large primitive set (1042 primitive functions contracted to 300 basis functions), the superposition error for the total binding energy of Cr(CO)6 is 22 kcal/mol at the MCPF level of treatment.

Linear response theory for a pseudo-Hermitian system-reservoir interaction

NASA Astrophysics Data System (ADS)

Duarte, O. S.; Luiz, F. S.; Moussa, M. H. Y.

2018-03-01

We present here an extension of the Caldeira-Leggett linear response model considering a pseudo-Hermitian PT} -symmetric system-reservoir interaction. Our generalized Feynman-Vernon functional, derived from the PT} -symmetric coupling, accounts for two influence channels: a velocity-dependent one, which can act in reverse, providing energy to the system instead of draining it as usual, and an acceleration-dependent drain, analogue to the radiation-emission process. Therefore, an adequate choice of the Hamiltonian's parameters may allow the system to extract energy from the reservoir even at absolute zero for a period that may be much longer than the characteristic relaxation time. After this energy supply, the system is driven to a steady state whose energy is necessarily higher than the thermodynamic equilibrium energy due to the velocity-dependent pump. This heating mechanism of the system is more pronounced the more distant from the hermiticity is its coupling with the reservoir. An analytical derivation of the high-temperature master equation is provided helping us to better understand the whole scenario and to compute the associated relaxation and decoherence rates.

Measurement of transverse energy-energy correlations in multi-jet events in pp collisions at √{ s} = 7 TeV using the ATLAS detector and determination of the strong coupling constant αs (mZ)

NASA Astrophysics Data System (ADS)

Aad, G.; Abbott, B.; Abdallah, J.; Abdinov, O.; Aben, R.; Abolins, M.; AbouZeid, O. S.; Abramowicz, H.; Abreu, H.; Abreu, R.; Abulaiti, Y.; Acharya, B. S.; Adamczyk, L.; Adams, D. L.; Adelman, J.; Adomeit, S.; Adye, T.; Affolder, A. A.; Agatonovic-Jovin, T.; Agricola, J.; Aguilar-Saavedra, J. A.; Ahlen, S. P.; Ahmadov, F.; Aielli, G.; Akerstedt, H.; Åkesson, T. P. A.; Akimov, A. V.; Alberghi, G. L.; Albert, J.; Albrand, S.; Alconada Verzini, M. J.; Aleksa, M.; Aleksandrov, I. N.; Alexa, C.; Alexander, G.; Alexopoulos, T.; Alhroob, M.; Alimonti, G.; Alio, L.; Alison, J.; Alkire, S. P.; Allbrooke, B. M. M.; Allport, P. P.; Aloisio, A.; Alonso, A.; Alonso, F.; Alpigiani, C.; Altheimer, A.; Alvarez Gonzalez, B.; Álvarez Piqueras, D.; Alviggi, M. G.; Amadio, B. T.; Amako, K.; Amaral Coutinho, Y.; Amelung, C.; Amidei, D.; Amor Dos Santos, S. P.; Amorim, A.; Amoroso, S.; Amram, N.; Amundsen, G.; Anastopoulos, C.; Ancu, L. S.; Andari, N.; Andeen, T.; Anders, C. F.; Anders, G.; Anders, J. K.; Anderson, K. J.; Andreazza, A.; Andrei, V.; Angelidakis, S.; Angelozzi, I.; Anger, P.; Angerami, A.; Anghinolfi, F.; Anisenkov, A. V.; Anjos, N.; Annovi, A.; Antonelli, M.; Antonov, A.; Antos, J.; Anulli, F.; Aoki, M.; Aperio Bella, L.; Arabidze, G.; Arai, Y.; Araque, J. P.; Arce, A. T. H.; Arduh, F. A.; Arguin, J.-F.; Argyropoulos, S.; Arik, M.; Armbruster, A. J.; Arnaez, O.; Arnal, V.; Arnold, H.; Arratia, M.; Arslan, O.; Artamonov, A.; Artoni, G.; Asai, S.; Asbah, N.; Ashkenazi, A.; Åsman, B.; Asquith, L.; Assamagan, K.; Astalos, R.; Atkinson, M.; Atlay, N. B.; Augsten, K.; Aurousseau, M.; Avolio, G.; Axen, B.; Ayoub, M. K.; Azuelos, G.; Baak, M. A.; Baas, A. E.; Baca, M. J.; Bacci, C.; Bachacou, H.; Bachas, K.; Backes, M.; Backhaus, M.; Bagiacchi, P.; Bagnaia, P.; Bai, Y.; Bain, T.; Baines, J. T.; Baker, O. K.; Baldin, E. M.; Balek, P.; Balestri, T.; Balli, F.; Banas, E.; Banerjee, Sw.; Bannoura, A. A. E.; Bansil, H. S.; Barak, L.; Barberio, E. L.; Barberis, D.; Barbero, M.; Barillari, T.; Barisonzi, M.; Barklow, T.; Barlow, N.; Barnes, S. L.; Barnett, B. M.; Barnett, R. M.; Barnovska, Z.; Baroncelli, A.; Barone, G.; Barr, A. J.; Barreiro, F.; Barreiro Guimarães da Costa, J.; Bartoldus, R.; Barton, A. E.; Bartos, P.; Basalaev, A.; Bassalat, A.; Basye, A.; Bates, R. L.; Batista, S. J.; Batley, J. R.; Battaglia, M.; Bauce, M.; Bauer, F.; Bawa, H. S.; Beacham, J. B.; Beattie, M. D.; Beau, T.; Beauchemin, P. H.; Beccherle, R.; Bechtle, P.; Beck, H. P.; Becker, K.; Becker, M.; Beckingham, M.; Becot, C.; Beddall, A. J.; Beddall, A.; Bednyakov, V. A.; Bee, C. P.; Beemster, L. J.; Beermann, T. A.; Begel, M.; Behr, J. K.; Belanger-Champagne, C.; Bell, W. H.; Bella, G.; Bellagamba, L.; Bellerive, A.; Bellomo, M.; Belotskiy, K.; Beltramello, O.; Benary, O.; Benchekroun, D.; Bender, M.; Bendtz, K.; Benekos, N.; Benhammou, Y.; Benhar Noccioli, E.; Benitez Garcia, J. A.; Benjamin, D. P.; Bensinger, J. R.; Bentvelsen, S.; Beresford, L.; Beretta, M.; Berge, D.; Bergeaas Kuutmann, E.; Berger, N.; Berghaus, F.; Beringer, J.; Bernard, C.; Bernard, N. R.; Bernius, C.; Bernlochner, F. U.; Berry, T.; Berta, P.; Bertella, C.; Bertoli, G.; Bertolucci, F.; Bertsche, C.; Bertsche, D.; Besana, M. I.; Besjes, G. J.; Bessidskaia Bylund, O.; Bessner, M.; Besson, N.; Betancourt, C.; Bethke, S.; Bevan, A. J.; Bhimji, W.; Bianchi, R. M.; Bianchini, L.; Bianco, M.; Biebel, O.; Biedermann, D.; Bieniek, S. P.; Biglietti, M.; Bilbao De Mendizabal, J.; Bilokon, H.; Bindi, M.; Binet, S.; Bingul, A.; Bini, C.; Biondi, S.; Black, C. W.; Black, J. E.; Black, K. M.; Blackburn, D.; Blair, R. E.; Blanchard, J.-B.; Blanco, J. E.; Blazek, T.; Bloch, I.; Blocker, C.; Blum, W.; Blumenschein, U.; Bobbink, G. J.; Bobrovnikov, V. S.; Bocchetta, S. S.; Bocci, A.; Bock, C.; Boehler, M.; Bogaerts, J. A.; Bogavac, D.; Bogdanchikov, A. G.; Bohm, C.; Boisvert, V.; Bold, T.; Boldea, V.; Boldyrev, A. 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R.; Suzuki, S.; Svatos, M.; Swiatlowski, M.; Sykora, I.; Sykora, T.; Ta, D.; Taccini, C.; Tackmann, K.; Taenzer, J.; Taffard, A.; Tafirout, R.; Taiblum, N.; Takai, H.; Takashima, R.; Takeda, H.; Takeshita, T.; Takubo, Y.; Talby, M.; Talyshev, A. A.; Tam, J. Y. C.; Tan, K. G.; Tanaka, J.; Tanaka, R.; Tanaka, S.; Tannenwald, B. B.; Tannoury, N.; Tapprogge, S.; Tarem, S.; Tarrade, F.; Tartarelli, G. F.; Tas, P.; Tasevsky, M.; Tashiro, T.; Tassi, E.; Tavares Delgado, A.; Tayalati, Y.; Taylor, F. E.; Taylor, G. N.; Taylor, P. T. E.; Taylor, W.; Teischinger, F. A.; Teixeira Dias Castanheira, M.; Teixeira-Dias, P.; Temming, K. K.; Temple, D.; Ten Kate, H.; Teng, P. K.; Teoh, J. J.; Tepel, F.; Terada, S.; Terashi, K.; Terron, J.; Terzo, S.; Testa, M.; Teuscher, R. J.; Theveneaux-Pelzer, T.; Thomas, J. P.; Thomas-Wilsker, J.; Thompson, E. N.; Thompson, P. D.; Thompson, R. J.; Thompson, A. S.; Thomsen, L. A.; Thomson, E.; Thomson, M.; Thun, R. P.; Tibbetts, M. J.; Ticse Torres, R. E.; Tikhomirov, V. O.; Tikhonov, Yu. A.; Timoshenko, S.; Tiouchichine, E.; Tipton, P.; Tisserant, S.; Todome, K.; Todorov, T.; Todorova-Nova, S.; Tojo, J.; Tokár, S.; Tokushuku, K.; Tollefson, K.; Tolley, E.; Tomlinson, L.; Tomoto, M.; Tompkins, L.; Toms, K.; Torrence, E.; Torres, H.; Torró Pastor, E.; Toth, J.; Touchard, F.; Tovey, D. R.; Trefzger, T.; Tremblet, L.; Tricoli, A.; Trigger, I. M.; Trincaz-Duvoid, S.; Tripiana, M. F.; Trischuk, W.; Trocmé, B.; Troncon, C.; Trottier-McDonald, M.; Trovatelli, M.; True, P.; Truong, L.; Trzebinski, M.; Trzupek, A.; Tsarouchas, C.; Tseng, J. C.-L.; Tsiareshka, P. V.; Tsionou, D.; Tsipolitis, G.; Tsirintanis, N.; Tsiskaridze, S.; Tsiskaridze, V.; Tskhadadze, E. G.; Tsukerman, I. I.; Tsulaia, V.; Tsuno, S.; Tsybychev, D.; Tudorache, A.; Tudorache, V.; Tuna, A. N.; Tupputi, S. A.; Turchikhin, S.; Turecek, D.; Turra, R.; Turvey, A. J.; Tuts, P. M.; Tykhonov, A.; Tylmad, M.; Tyndel, M.; Ueda, I.; Ueno, R.; Ughetto, M.; Ugland, M.; Ukegawa, F.; Unal, G.; Undrus, A.; Unel, G.; Ungaro, F. C.; Unno, Y.; Unverdorben, C.; Urban, J.; Urquijo, P.; Urrejola, P.; Usai, G.; Usanova, A.; Vacavant, L.; Vacek, V.; Vachon, B.; Valderanis, C.; Valencic, N.; Valentinetti, S.; Valero, A.; Valery, L.; Valkar, S.; Valladolid Gallego, E.; Vallecorsa, S.; Valls Ferrer, J. A.; Van Den Wollenberg, W.; Van Der Deijl, P. C.; van der Geer, R.; van der Graaf, H.; van Eldik, N.; van Gemmeren, P.; Van Nieuwkoop, J.; van Vulpen, I.; van Woerden, M. C.; Vanadia, M.; Vandelli, W.; Vanguri, R.; Vaniachine, A.; Vannucci, F.; Vardanyan, G.; Vari, R.; Varnes, E. W.; Varol, T.; Varouchas, D.; Vartapetian, A.; Varvell, K. E.; Vazeille, F.; Vazquez Schroeder, T.; Veatch, J.; Veloce, L. M.; Veloso, F.; Velz, T.; Veneziano, S.; Ventura, A.; Ventura, D.; Venturi, M.; Venturi, N.; Venturini, A.; Vercesi, V.; Verducci, M.; Verkerke, W.; Vermeulen, J. C.; Vest, A.; Vetterli, M. C.; Viazlo, O.; Vichou, I.; Vickey, T.; Vickey Boeriu, O. E.; Viehhauser, G. H. A.; Viel, S.; Vigne, R.; Villa, M.; Villaplana Perez, M.; Vilucchi, E.; Vincter, M. G.; Vinogradov, V. B.; Vivarelli, I.; Vives Vaque, F.; Vlachos, S.; Vladoiu, D.; Vlasak, M.; Vogel, M.; Vokac, P.; Volpi, G.; Volpi, M.; von der Schmitt, H.; von Radziewski, H.; von Toerne, E.; Vorobel, V.; Vorobev, K.; Vos, M.; Voss, R.; Vossebeld, J. H.; Vranjes, N.; Vranjes Milosavljevic, M.; Vrba, V.; Vreeswijk, M.; Vuillermet, R.; Vukotic, I.; Vykydal, Z.; Wagner, P.; Wagner, W.; Wahlberg, H.; Wahrmund, S.; Wakabayashi, J.; Walder, J.; Walker, R.; Walkowiak, W.; Wang, C.; Wang, F.; Wang, H.; Wang, H.; Wang, J.; Wang, J.; Wang, K.; Wang, R.; Wang, S. M.; Wang, T.; Wang, T.; Wang, X.; Wanotayaroj, C.; Warburton, A.; Ward, C. P.; Wardrope, D. R.; Washbrook, A.; Wasicki, C.; Watkins, P. M.; Watson, A. T.; Watson, I. J.; Watson, M. F.; Watts, G.; Watts, S.; Waugh, B. M.; Webb, S.; Weber, M. S.; Weber, S. W.; Webster, J. S.; Weidberg, A. R.; Weinert, B.; Weingarten, J.; Weiser, C.; Weits, H.; Wells, P. S.; Wenaus, T.; Wengler, T.; Wenig, S.; Wermes, N.; Werner, M.; Werner, P.; Wessels, M.; Wetter, J.; Whalen, K.; Wharton, A. M.; White, A.; White, M. J.; White, R.; White, S.; Whiteson, D.; Wickens, F. J.; Wiedenmann, W.; Wielers, M.; Wienemann, P.; Wiglesworth, C.; Wiik-Fuchs, L. A. M.; Wildauer, A.; Wilkens, H. G.; Williams, H. H.; Williams, S.; Willis, C.; Willocq, S.; Wilson, A.; Wilson, J. A.; Wingerter-Seez, I.; Winklmeier, F.; Winter, B. T.; Wittgen, M.; Wittkowski, J.; Wollstadt, S. J.; Wolter, M. W.; Wolters, H.; Wosiek, B. K.; Wotschack, J.; Woudstra, M. J.; Wozniak, K. W.; Wu, M.; Wu, M.; Wu, S. L.; Wu, X.; Wu, Y.; Wyatt, T. R.; Wynne, B. M.; Xella, S.; Xu, D.; Xu, L.; Yabsley, B.; Yacoob, S.; Yakabe, R.; Yamada, M.; Yamaguchi, D.; Yamaguchi, Y.; Yamamoto, A.; Yamamoto, S.; Yamanaka, T.; Yamauchi, K.; Yamazaki, Y.; Yan, Z.; Yang, H.; Yang, H.; Yang, Y.; Yao, W.-M.; Yasu, Y.; Yatsenko, E.; Yau Wong, K. H.; Ye, J.; Ye, S.; Yeletskikh, I.; Yen, A. L.; Yildirim, E.; Yorita, K.; Yoshida, R.; Yoshihara, K.; Young, C.; Young, C. J. S.; Youssef, S.; Yu, D. R.; Yu, J.; Yu, J. M.; Yu, J.; Yuan, L.; Yuen, S. P. Y.; Yurkewicz, A.; Yusuff, I.; Zabinski, B.; Zaidan, R.; Zaitsev, A. M.; Zalieckas, J.; Zaman, A.; Zambito, S.; Zanello, L.; Zanzi, D.; Zeitnitz, C.; Zeman, M.; Zemla, A.; Zeng, Q.; Zengel, K.; Zenin, O.; Ženiš, T.; Zerwas, D.; Zhang, D.; Zhang, F.; Zhang, H.; Zhang, J.; Zhang, L.; Zhang, R.; Zhang, X.; Zhang, Z.; Zhao, X.; Zhao, Y.; Zhao, Z.; Zhemchugov, A.; Zhong, J.; Zhou, B.; Zhou, C.; Zhou, L.; Zhou, L.; Zhou, M.; Zhou, N.; Zhu, C. G.; Zhu, H.; Zhu, J.; Zhu, Y.; Zhuang, X.; Zhukov, K.; Zibell, A.; Zieminska, D.; Zimine, N. I.; Zimmermann, C.; Zimmermann, S.; Zinonos, Z.; Zinser, M.; Ziolkowski, M.; Živković, L.; Zobernig, G.; Zoccoli, A.; zur Nedden, M.; Zurzolo, G.; Zwalinski, L.

2015-11-01

High transverse momentum jets produced in pp collisions at a centre of mass energy of 7 TeV are used to measure the transverse energy-energy correlation function and its associated azimuthal asymmetry. The data were recorded with the ATLAS detector at the LHC in the year 2011 and correspond to an integrated luminosity of 158 pb-1. The selection criteria demand the average transverse momentum of the two leading jets in an event to be larger than 250 GeV. The data at detector level are well described by Monte Carlo event generators. They are unfolded to the particle level and compared with theoretical calculations at next-to-leading-order accuracy. The agreement between data and theory is good and provides a precision test of perturbative Quantum Chromodynamics at large momentum transfers. From this comparison, the strong coupling constant given at the Z boson mass is determined to be αs (mZ) = 0.1173 ± 0.0010 (exp.)-0.0026+0.0065 (theo.).

Probing infrared detectors through energy-absorption interferometry

NASA Astrophysics Data System (ADS)

Moinard, Dan; Withington, Stafford; Thomas, Christopher N.

2017-08-01

We describe an interferometric technique capable of fully characterizing the optical response of few-mode and multi-mode detectors using only power measurements, and its implementation at 1550 nm wavelength. EnergyAbsorption Interferometry (EAI) is an experimental procedure where the system under test is excited with two coherent, phase-locked sources. As the relative phase between the sources is varied, a fringe is observed in the detector output. Iterating over source positions, the fringes' complex visibilities allow the two-point detector response function to be retrieved: this correlation function corresponds to the state of coherence to which the detector is maximally sensitive. This detector response function can then be decomposed into a set of natural modes, in which the detector is incoherently sensitive to power. EAI therefore allows the reconstruction of the individual degrees of freedom through which the detector can absorb energy, including their relative sensitivities and full spatial forms. Coupling mechanisms into absorbing structures and their underlying solidstate phenomena can thus be studied, with direct applications in improving current infrared detector technology. EAI has previously been demonstrated for millimeter wavelength. Here, we outline the theoretical basis of EAI, and present a room-temperature 1550 nm wavelength infrared experiment we have constructed. Finally, we discuss how this experimental system will allow us to study optical coupling into fiber-based systems and near-infrared detectors.

Calculation of nuclear spin-spin coupling constants using frozen density embedding

DOE Office of Scientific and Technical Information (OSTI.GOV)

Götz, Andreas W., E-mail: agoetz@sdsc.edu; Autschbach, Jochen; Visscher, Lucas, E-mail: visscher@chem.vu.nl

2014-03-14

We present a method for a subsystem-based calculation of indirect nuclear spin-spin coupling tensors within the framework of current-spin-density-functional theory. Our approach is based on the frozen-density embedding scheme within density-functional theory and extends a previously reported subsystem-based approach for the calculation of nuclear magnetic resonance shielding tensors to magnetic fields which couple not only to orbital but also spin degrees of freedom. This leads to a formulation in which the electron density, the induced paramagnetic current, and the induced spin-magnetization density are calculated separately for the individual subsystems. This is particularly useful for the inclusion of environmental effects inmore » the calculation of nuclear spin-spin coupling constants. Neglecting the induced paramagnetic current and spin-magnetization density in the environment due to the magnetic moments of the coupled nuclei leads to a very efficient method in which the computationally expensive response calculation has to be performed only for the subsystem of interest. We show that this approach leads to very good results for the calculation of solvent-induced shifts of nuclear spin-spin coupling constants in hydrogen-bonded systems. Also for systems with stronger interactions, frozen-density embedding performs remarkably well, given the approximate nature of currently available functionals for the non-additive kinetic energy. As an example we show results for methylmercury halides which exhibit an exceptionally large shift of the one-bond coupling constants between {sup 199}Hg and {sup 13}C upon coordination of dimethylsulfoxide solvent molecules.« less

New Approaches and Applications for Monte Carlo Perturbation Theory

DOE Office of Scientific and Technical Information (OSTI.GOV)

Aufiero, Manuele; Bidaud, Adrien; Kotlyar, Dan

2017-02-01

This paper presents some of the recent and new advancements in the extension of Monte Carlo Perturbation Theory methodologies and application. In particular, the discussed problems involve Brunup calculation, perturbation calculation based on continuous energy functions, and Monte Carlo Perturbation Theory in loosely coupled systems.

DOE Office of Scientific and Technical Information (OSTI.GOV)

Hoek, J.

A set of programs to calculate algebraically the generating functional (free energy) of a gauge system with arbitrary external sources on a lattice has been developed. It makes use of the strong coupling expansion. For theories with the standard Tr(UUU/sup dagger/U/sup dagger/) action results have been obtained up to fourth order.

Beam Flutter and Energy Harvesting in Internal Flow

NASA Astrophysics Data System (ADS)

Tosi, Luis Phillipe; Colonius, Tim; Sherrit, Stewart; Lee, Hyeong Jae

2017-11-01

Aeroelastic flutter, largely studied for causing engineering failures, has more recently been used as a means of extracting energy from the flow. Particularly, flutter of a cantilever or an elastically mounted plate in a converging-diverging flow passage has shown promise as an energy harvesting concept for internal flow applications. The instability onset is observed as a function of throat velocity, internal wall geometry, fluid and structure material properties. To enable these devices, our work explores features of the fluid-structure coupled dynamics as a function of relevant nondimensional parameters. The flutter boundary is examined through stability analysis of a reduced order model, and corroborated with numerical simulations at low Reynolds number. Experiments for an energy harvester design are qualitatively compared to results from analytical and numerical work, suggesting a robust limit cycle ensues due to a subcritical Hopf bifurcation. Bosch Corporation.

Effect of remote inductively coupled plasma (ICP) on the electron energy probability function of an in-tandem main ICP

NASA Astrophysics Data System (ADS)

Lee, Jaewon; Kim, Kyung-Hyun; Chung, Chin-Wook

2017-02-01

The remote plasma has been generally used as the auxiliary plasma source for indirect plasma processes such as cleaning or ashing. When tandem plasma sources that contain main and remote plasma sources are discharged, the main plasma is affected by the remote plasma and vice versa. Charged particles can move between two chambers due to the potential difference between the two plasmas. For this reason, the electron energy possibility function of the main plasma can be controlled by adjusting the remote plasma state. In our study, low energy electrons in the main plasma are effectively heated with varying remote plasma powers, and high energy electrons which overcome potential differences between two plasmas—are exchanged with no remarkable change in the plasma density and the effective electron temperature.

Hamiltonian of Mean Force and Dissipative Scalar Field Theory

NASA Astrophysics Data System (ADS)

Jafari, Marjan; Kheirandish, Fardin

2018-04-01

Quantum dynamics of a dissipative scalar field is investigated. Using the Hamiltonian of mean force, internal energy, free energy and entropy of a dissipative scalar field are obtained. It is shown that a dissipative massive scalar field can be considered as a free massive scalar field described by an effective mass and dispersion relation. Internal energy of the scalar field, as the subsystem, is found in the limit of low temperature and weak and strong couplings to an Ohimc heat bath. Correlation functions for thermal and coherent states are derived.

Real-time decay of a highly excited charge carrier in the one-dimensional Holstein model

NASA Astrophysics Data System (ADS)

Dorfner, F.; Vidmar, L.; Brockt, C.; Jeckelmann, E.; Heidrich-Meisner, F.

2015-03-01

We study the real-time dynamics of a highly excited charge carrier coupled to quantum phonons via a Holstein-type electron-phonon coupling. This is a prototypical example for the nonequilibrium dynamics in an interacting many-body system where excess energy is transferred from electronic to phononic degrees of freedom. We use diagonalization in a limited functional space (LFS) to study the nonequilibrium dynamics on a finite one-dimensional chain. This method agrees with exact diagonalization and the time-evolving block-decimation method, in both the relaxation regime and the long-time stationary state, and among these three methods it is the most efficient and versatile one for this problem. We perform a comprehensive analysis of the time evolution by calculating the electron, phonon and electron-phonon coupling energies, and the electronic momentum distribution function. The numerical results are compared to analytical solutions for short times, for a small hopping amplitude and for a weak electron-phonon coupling. In the latter case, the relaxation dynamics obtained from the Boltzmann equation agrees very well with the LFS data. We also study the time dependence of the eigenstates of the single-site reduced density matrix, which defines the so-called optimal phonon modes. We discuss their structure in nonequilibrium and the distribution of their weights. Our analysis shows that the structure of optimal phonon modes contains very useful information for the interpretation of the numerical data.

Biofuel combustion. Energetics and kinetics of hydrogen abstraction from carbon-1 in n-butanol by the hydroperoxyl radical calculated by coupled cluster and density functional theories and multistructural variational transition-state theory with multidimensional tunneling.

PubMed

Alecu, I M; Zheng, Jingjing; Papajak, Ewa; Yu, Tao; Truhlar, Donald G

2012-12-20

Multistructural canonical variational transition-state theory with small-curvature multidimensional tunneling (MS-CVT/SCT) is employed to calculate thermal rate constants for hydrogen-atom abstraction from carbon-1 of n-butanol by the hydroperoxyl radical over the temperature range 250-2000 K. The M08-SO hybrid meta-GGA density functional was validated against CCSD(T)-F12a explicitly correlated wave function calculations with the jul-cc-pVTZ basis set. It was then used to compute the properties of all stationary points and the energies and Hessians of a few nonstationary points along the reaction path, which were then used to generate a potential energy surface by the multiconfiguration Shepard interpolation (MCSI) method. The internal rotations in the transition state for this reaction (like those in the reactant alcohol) are strongly coupled to each other and generate multiple stable conformations, which make important contributions to the partition functions. It is shown that neglecting to account for the multiple-structure effects and torsional potential anharmonicity effects that arise from the torsional modes would lead to order-of-magnitude errors in the calculated rate constants at temperatures of interest in combustion.

Global hybrids from the semiclassical atom theory satisfying the local density linear response.

PubMed

Fabiano, Eduardo; Constantin, Lucian A; Cortona, Pietro; Della Sala, Fabio

2015-01-13

We propose global hybrid approximations of the exchange-correlation (XC) energy functional which reproduce well the modified fourth-order gradient expansion of the exchange energy in the semiclassical limit of many-electron neutral atoms and recover the full local density approximation (LDA) linear response. These XC functionals represent the hybrid versions of the APBE functional [Phys. Rev. Lett. 2011, 106, 186406] yet employing an additional correlation functional which uses the localization concept of the correlation energy density to improve the compatibility with the Hartree-Fock exchange as well as the coupling-constant-resolved XC potential energy. Broad energetic and structural testing, including thermochemistry and geometry, transition metal complexes, noncovalent interactions, gold clusters and small gold-molecule interfaces, as well as an analysis of the hybrid parameters, show that our construction is quite robust. In particular, our testing shows that the resulting hybrid, including 20% of Hartree-Fock exchange and named hAPBE, performs remarkably well for a broad palette of systems and properties, being generally better than popular hybrids (PBE0 and B3LYP). Semiempirical dispersion corrections are also provided.

A low-cost approach to electronic excitation energies based on the driven similarity renormalization group

NASA Astrophysics Data System (ADS)

Li, Chenyang; Verma, Prakash; Hannon, Kevin P.; Evangelista, Francesco A.

2017-08-01

We propose an economical state-specific approach to evaluate electronic excitation energies based on the driven similarity renormalization group truncated to second order (DSRG-PT2). Starting from a closed-shell Hartree-Fock wave function, a model space is constructed that includes all single or single and double excitations within a given set of active orbitals. The resulting VCIS-DSRG-PT2 and VCISD-DSRG-PT2 methods are introduced and benchmarked on a set of 28 organic molecules [M. Schreiber et al., J. Chem. Phys. 128, 134110 (2008)]. Taking CC3 results as reference values, mean absolute deviations of 0.32 and 0.22 eV are observed for VCIS-DSRG-PT2 and VCISD-DSRG-PT2 excitation energies, respectively. Overall, VCIS-DSRG-PT2 yields results with accuracy comparable to those from time-dependent density functional theory using the B3LYP functional, while VCISD-DSRG-PT2 gives excitation energies comparable to those from equation-of-motion coupled cluster with singles and doubles.

Impact-parameter dependence of the energy loss of fast molecular clusters in hydrogen

NASA Astrophysics Data System (ADS)

Fadanelli, R. C.; Grande, P. L.; Schiwietz, G.

2008-03-01

The electronic energy loss of molecular clusters as a function of impact parameter is far less understood than atomic energy losses. For instance, there are no analytical expressions for the energy loss as a function of impact parameter for cluster ions. In this work, we describe two procedures to evaluate the combined energy loss of molecules: Ab initio calculations within the semiclassical approximation and the coupled-channels method using atomic orbitals; and simplified models for the electronic cluster energy loss as a function of the impact parameter, namely the molecular perturbative convolution approximation (MPCA, an extension of the corresponding atomic model PCA) and the molecular unitary convolution approximation (MUCA, a molecular extension of the previous unitary convolution approximation UCA). In this work, an improved ansatz for MPCA is proposed, extending its validity for very compact clusters. For the simplified models, the physical inputs are the oscillators strengths of the target atoms and the target-electron density. The results from these models applied to an atomic hydrogen target yield remarkable agreement with their corresponding ab initio counterparts for different angles between cluster axis and velocity direction at specific energies of 150 and 300 keV/u.

On the accuracy of density functional theory and wave function methods for calculating vertical ionization energies

DOE Office of Scientific and Technical Information (OSTI.GOV)

McKechnie, Scott; Booth, George H.; Cohen, Aron J.

The best practice in computational methods for determining vertical ionization energies (VIEs) is assessed, via reference to experimentally determined VIEs that are corroborated by highly accurate coupled-cluster calculations. These reference values are used to benchmark the performance of density-functional theory (DFT) and wave function methods: Hartree-Fock theory (HF), second-order Møller-Plesset perturbation theory (MP2) and Electron Propagator Theory (EPT). The core test set consists of 147 small molecules. An extended set of six larger molecules, from benzene to hexacene, is also considered to investigate the dependence of the results on molecule size. The closest agreement with experiment is found for ionizationmore » energies obtained from total energy diff calculations. In particular, DFT calculations using exchange-correlation functionals with either a large amount of exact exchange or long-range correction perform best. The results from these functionals are also the least sensitive to an increase in molecule size. In general, ionization energies calculated directly from the orbital energies of the neutral species are less accurate and more sensitive to an increase in molecule size. For the single-calculation approach, the EPT calculations are in closest agreement for both sets of molecules. For the orbital energies from DFT functionals, only those with long-range correction give quantitative agreement with dramatic failing for all other functionals considered. The results offer a practical hierarchy of approximations for the calculation of vertical ionization energies. In addition, the experimental and computational reference values can be used as a standardized set of benchmarks, against which other approximate methods can be compared.« less

Control of base-excited dynamical systems through piezoelectric energy harvesting absorber

NASA Astrophysics Data System (ADS)

Abdelmoula, H.; Dai, H. L.; Abdelkefi, A.; Wang, L.

2017-09-01

The spring-mass absorber usually offers a good control to dynamical systems under direct base excitations for a specific value of the excitation frequency. As the vibrational energy of a primary dynamical system is transferred to the absorber, it gets dissipated. In this study, this energy is no longer dissipated but converted to available electrical power by designing efficient energy harvesters. A novel design of a piezoelectric beam installed inside an elastically-mounted dynamical system undergoing base excitations is considered. A design is carried out in order to determine the properties and dimensions of the energy harvester with the constraint of simultaneously decreasing the oscillating amplitudes of the primary dynamical system and increasing the harvested power of the energy harvesting absorber. An analytical model for the coupled system is constructed using Euler-Lagrange principle and Galerkin discretization. Different strategies for controlling the primary structure displacement and enhancing the harvested power as functions of the electrical load resistance and thickness of the beam substrate are performed. The linear polynomial approximation of the system’s key parameters as a function of the beam’s substrate thickness is first carried out. Then, the gradient method is applied to determine the adequate values of the electrical load resistance and thickness of the substrate under the constraints of minimizing the amplitudes of the primary structure or maximizing the levels of the harvested power. After that, an iterative strategy is considered in order to simultaneously minimize the amplitudes of the primary structure and maximize the levels of the harvested power as functions of the thickness of the substrate and electrical load resistance. In addition to harmonic excitations, the coupled system subjected to a white noise is explored. Through this analysis, the load resistance and thickness of the substrate of the piezoelectric energy harvester are determined. It is shown that, in addition to efficiently control the oscillating amplitudes of the primary structure, broadband resonance regions can take place and hence high levels of the harvested power are obtained.

Energy decomposition analysis of single bonds within Kohn-Sham density functional theory.

PubMed

Levine, Daniel S; Head-Gordon, Martin

2017-11-28

An energy decomposition analysis (EDA) for single chemical bonds is presented within the framework of Kohn-Sham density functional theory based on spin projection equations that are exact within wave function theory. Chemical bond energies can then be understood in terms of stabilization caused by spin-coupling augmented by dispersion, polarization, and charge transfer in competition with destabilizing Pauli repulsions. The EDA reveals distinguishing features of chemical bonds ranging across nonpolar, polar, ionic, and charge-shift bonds. The effect of electron correlation is assessed by comparison with Hartree-Fock results. Substituent effects are illustrated by comparing the C-C bond in ethane against that in bis(diamantane), and dispersion stabilization in the latter is quantified. Finally, three metal-metal bonds in experimentally characterized compounds are examined: a [Formula: see text]-[Formula: see text] dimer, the [Formula: see text]-[Formula: see text] bond in dizincocene, and the Mn-Mn bond in dimanganese decacarbonyl.

Computation of the free energy due to electron density fluctuation of a solute in solution: A QM/MM method with perturbation approach combined with a theory of solutions

DOE Office of Scientific and Technical Information (OSTI.GOV)

Suzuoka, Daiki; Takahashi, Hideaki, E-mail: hideaki@m.tohoku.ac.jp; Morita, Akihiro

2014-04-07

We developed a perturbation approach to compute solvation free energy Δμ within the framework of QM (quantum mechanical)/MM (molecular mechanical) method combined with a theory of energy representation (QM/MM-ER). The energy shift η of the whole system due to the electronic polarization of the solute is evaluated using the second-order perturbation theory (PT2), where the electric field formed by surrounding solvent molecules is treated as the perturbation to the electronic Hamiltonian of the isolated solute. The point of our approach is that the energy shift η, thus obtained, is to be adopted for a novel energy coordinate of the distributionmore » functions which serve as fundamental variables in the free energy functional developed in our previous work. The most time-consuming part in the QM/MM-ER simulation can be, thus, avoided without serious loss of accuracy. For our benchmark set of molecules, it is demonstrated that the PT2 approach coupled with QM/MM-ER gives hydration free energies in excellent agreements with those given by the conventional method utilizing the Kohn-Sham SCF procedure except for a few molecules in the benchmark set. A variant of the approach is also proposed to deal with such difficulties associated with the problematic systems. The present approach is also advantageous to parallel implementations. We examined the parallel efficiency of our PT2 code on multi-core processors and found that the speedup increases almost linearly with respect to the number of cores. Thus, it was demonstrated that QM/MM-ER coupled with PT2 deserves practical applications to systems of interest.« less

Exact Thermal Transport Properties of Gray-Arsenic using Electon-Phonon Coupling

NASA Astrophysics Data System (ADS)

Kang, Seoung-Hun; Kwon, Young-Kyun

Using various theoretical methods, we investigate the thermoelectric property of gray arsenic. Thermoelectric devices that utilize the Seebeck effect convert heat flow into electrical energy. The conversion efficiency of such a device is determined by its figure of merit or ZT value, which is related to various transport coefficients, such as Seebeck coefficient and the ratio of its electrical conductivity to its thermal counterpart for given temperature. To calculate various transport coefficients and thus the ZT values of gray arsenic, we apply the Boltzmann transport theory to its electronic and phononic structures obtained by density functional theory and density functional perturbation theory together with maximally locallized Wannier functions. During this procedure, we evaluate its relaxation time accurately by explicitly considering electron-phonon coupling. Our result reveals that gray arsenic may be used for a good p-type thermoelectric devices.

Carbohydrate Cluster Microarrays Fabricated on 3-Dimensional Dendrimeric Platforms for Functional Glycomics Exploration

PubMed Central

Zhou, Xichun; Turchi, Craig; Wang, Denong

2009-01-01

We reported here a novel, ready-to-use bioarray platform and methodology for construction of sensitive carbohydrate cluster microarrays. This technology utilizes a 3-dimensional (3-D) poly(amidoamine) starburst dendrimer monolayer assembled on glass surface, which is functionalized with terminal aminooxy and hydrazide groups for site-specific coupling of carbohydrates. A wide range of saccharides, including monosaccharides, oligosaccharides and polysaccharides of diverse structures, are applicable for the 3-D bioarray platform without prior chemical derivatization. The process of carbohydrate coupling is effectively accelerated by microwave radiation energy. The carbohydrate concentration required for microarray fabrication is substantially reduced using this technology. Importantly, this bioarray platform presents sugar chains in defined orientation and cluster configurations. It is, thus, uniquely useful for exploration of the structural and conformational diversities of glyco-epitope and their functional properties. PMID:19791771

Mobility gap and quantum transport in a functionalized graphene bilayer

NASA Astrophysics Data System (ADS)

Missaoui, Ahmed; Jemaa Khabthani, Jouda; Jaidane, Nejm-Eddine; Mayou, Didier; Trambly de Laissardière, Guy

2018-05-01

In a Bernal graphene bilayer, carbon atoms belong to two inequivalent sublattices A and B, with atoms that are coupled to the other layer by bonds belonging to sublattice A and the other atoms belonging to sublattice B. We analyze the density of states and the conductivity of Bernal graphene bilayers when atoms of sublattice A or B only are randomly functionalized. We find that for a selective functionalization on sublattice B only, a mobility gap of the order of 0.5 eV is formed close to the Dirac energy at concentration of adatoms . In addition, at some other energies conductivity presents anomalous behaviors. We show that these properties are related to the bipartite structure of the graphene layer.

Pseudocapacitive organic catechol derivative-functionalized three-dimensional graphene aerogel hybrid electrodes for high-performance supercapacitors

NASA Astrophysics Data System (ADS)

Choi, Jaewon; Yang, MinHo; Kim, Sung-Kon

2017-11-01

Bio-inspired and environmentally friendly chemical functionalization is a successful way to a new class of hybrid electrode materials for applications in energy storage. Quinone (Q)-hydroquinone (QH2) couples, a prototypical example of organic redox systems, provide fast and reversible proton-coupled electron-transfer reactions which lead to increased capacity. To achieve high capacitance and rate performance, constructing three-dimensional (3D) continuous porous structure is highly desirable. Here we report the hybrid electrodes (GA-C) consisting of 3D graphene aerogel (GA) functionalized with organic redox-active material, catechol derivative, for application to high-performance supercapacitors. The catechol derivative is adsorbed on the surface of GA through non-covalent interactions and promotes fast and reversible Q/QH2 faradaic reactions, providing large specific capacitance of 188 F g-1 at a current of 1 A g-1 and a specific energy of ∼25 Wh kg-1 at a specific power of ∼18,000 W kg-1. 3D continuous porous structure of GA electrode facilitates ion and electron transports, resulting in high rate performance (∼140 F g-1 at a current of 10 A g-1).

Surface Water and Energy Budgets for Sub-Saharan Africa in GFDL Coupled Climate Model

NASA Astrophysics Data System (ADS)

Tian, D.; Wood, E. F.; Vecchi, G. A.; Jia, L.; Pan, M.

2015-12-01

This study compare surface water and energy budget variables from the Geophysical Fluid Dynamics Laboratory (GFDL) FLOR models with the National Centers for Environmental Prediction (NCEP) Climate Forecast System Reanalysis (CFSR), Princeton University Global Meteorological Forcing Dataset (PGF), and PGF-driven Variable Infiltration Capacity (VIC) model outputs, as well as available observations over the sub-Saharan Africa. The comparison was made for four configurations of the FLOR models that included FLOR phase 1 (FLOR-p1) and phase 2 (FLOR-p2) and two phases of flux adjusted versions (FLOR-FA-p1 and FLOR-FA-p2). Compared to p1, simulated atmospheric states in p2 were nudged to the Modern-Era Retrospective Analysis for Research and Applications (MERRA) reanalysis. The seasonal cycle and annual mean of major surface water (precipitation, evapotranspiration, runoff, and change of storage) and energy variables (sensible heat, ground heat, latent heat, net solar radiation, net longwave radiation, and skin temperature) over a 34-yr period during 1981-2014 were compared in different regions in sub-Saharan Africa (West Africa, East Africa, and Southern Africa). In addition to evaluating the means in three sub-regions, empirical orthogonal functions (EOFs) analyses were conducted to compare both spatial and temporal characteristics of water and energy budget variables from four versions of GFDL FLOR, NCEP CFSR, PGF, and VIC outputs. This presentation will show how well each coupled climate model represented land surface physics and reproduced spatiotemporal characteristics of surface water and energy budget variables. We discuss what caused differences in surface water and energy budgets in land surface components of coupled climate model, climate reanalysis, and reanalysis driven land surface model. The comparisons will reveal whether flux adjustment and nudging would improve depiction of the surface water and energy budgets in coupled climate models.

Application of Density Functional Theory to Systems Containing Metal Atoms

NASA Technical Reports Server (NTRS)

Bauschlicher, Charles W., Jr.

2006-01-01

The accuracy of density functional theory (DFT) for problems involving metal atoms is considered. The DFT results are compared with experiment as well as results obtained using the coupled cluster approach. The comparisons include geometries, frequencies, and bond energies. The systems considered include MO2, M(OH)+n, MNO+, and MCO+2. The DFT works well for frequencies and geometries, even in case with symmetry breaking; however, some examples have been found where the symmetry breaking is quite severe and the DFT methods do not work well. The calculation of bond energies is more difficult and examples of successes as well as failures of DFT will be given.

Direct-coupled microcomputer-based building emulator for building energy management and control systems

DOE Office of Scientific and Technical Information (OSTI.GOV)

Lam, H.N.

1999-07-01

In this paper, the development and implementation of a direct-coupled building emulator for a building energy management and control system (EMCS) is presented. The building emulator consists of a microcomputer and a computer model of an air-conditioning system implemented in a modular dynamic simulation software package for direct-coupling to an EMCS, without using analog-to-digital and digital-to-analog converters. The building emulator can be used to simulate in real time the behavior of the air-conditioning system under a given operating environment and subject to a given usage pattern. Software modules for data communication, graphical display, dynamic data exchange, and synchronization of simulationmore » outputs with real time have been developed to achieve direct digital data transfer between the building emulator and a commercial EMCS. Based on the tests conducted, the validity of the building emulator has been established and the proportional-plus-integral control function of the EMCS assessed.« less

The BOLD signal and neurovascular coupling in autism.

PubMed

Reynell, Clare; Harris, Julia J

2013-10-01

BOLD (blood oxygen level dependent) fMRI (functional magnetic resonance imaging) is commonly used to study differences in neuronal activity between human populations. As the BOLD response is an indirect measure of neuronal activity, meaningful interpretation of differences in BOLD responses between groups relies upon a stable relationship existing between neuronal activity and the BOLD response across these groups. However, this relationship can be altered by changes in neurovascular coupling or energy consumption, which would lead to problems in identifying differences in neuronal activity. In this review, we focus on fMRI studies of people with autism, and comparisons that are made of their BOLD responses with those of control groups. We examine neurophysiological differences in autism that may alter neurovascular coupling or energy use, discuss recent studies that have used fMRI to identify differences between participants with autism and control participants, and explore experimental approaches that could help attribute between-group differences in BOLD signals to either neuronal or neurovascular factors. Copyright © 2013 Elsevier Ltd. All rights reserved.

Dissipative time-dependent quantum transport theory.

PubMed

Zhang, Yu; Yam, Chi Yung; Chen, GuanHua

2013-04-28

A dissipative time-dependent quantum transport theory is developed to treat the transient current through molecular or nanoscopic devices in presence of electron-phonon interaction. The dissipation via phonon is taken into account by introducing a self-energy for the electron-phonon coupling in addition to the self-energy caused by the electrodes. Based on this, a numerical method is proposed. For practical implementation, the lowest order expansion is employed for the weak electron-phonon coupling case and the wide-band limit approximation is adopted for device and electrodes coupling. The corresponding hierarchical equation of motion is derived, which leads to an efficient and accurate time-dependent treatment of inelastic effect on transport for the weak electron-phonon interaction. The resulting method is applied to a one-level model system and a gold wire described by tight-binding model to demonstrate its validity and the importance of electron-phonon interaction for the quantum transport. As it is based on the effective single-electron model, the method can be readily extended to time-dependent density functional theory.

Two-Dimensional Multiferroics in Monolayer Group IV Monochalcogenides

NASA Astrophysics Data System (ADS)

Wang, Hua; Qian, Xiaofeng

Low-dimensional multiferroics with strongly coupled ferroic orders are highly valuable for miniaturized transducers, actuators, sensors, photovoltaics, and nonvolatile memories. However, they are very scarce owing to the stringent symmetry and chemistry requirements for practical applications at room temperature. Using first-principles theory, we predict that two-dimensional monolayer Group IV monochalcogenides including GeS, GeSe, SnS, and SnSe are a class of 2D semiconducting multiferroics with giant strongly coupled in-plane spontaneous ferroelectric polarization and spontaneous ferroelastic lattice strain. In addition, they are thermodynamically stable at room temperature, and possess strong anisotropic and excitonic in-plane photoabsorption with visible-spectrum excitonic gaps and large exciton binding energies. The interplay of low domain wall energy, small migration barrier, coupled ferroelastic-ferroelectric order, and anisotropic electronic structures suggest their great potential for tunable multiferroic functional devices by manipulating external electrical, mechanical, and optical field to control the internal responses. We acknowledge the start-up funds from Texas A&M University.

The BOLD signal and neurovascular coupling in autism

PubMed Central

Reynell, Clare; Harris, Julia J.

2013-01-01

BOLD (blood oxygen level dependent) fMRI (functional magnetic resonance imaging) is commonly used to study differences in neuronal activity between human populations. As the BOLD response is an indirect measure of neuronal activity, meaningful interpretation of differences in BOLD responses between groups relies upon a stable relationship existing between neuronal activity and the BOLD response across these groups. However, this relationship can be altered by changes in neurovascular coupling or energy consumption, which would lead to problems in identifying differences in neuronal activity. In this review, we focus on fMRI studies of people with autism, and comparisons that are made of their BOLD responses with those of control groups. We examine neurophysiological differences in autism that may alter neurovascular coupling or energy use, discuss recent studies that have used fMRI to identify differences between participants with autism and control participants, and explore experimental approaches that could help attribute between-group differences in BOLD signals to either neuronal or neurovascular factors. PMID:23917518

Variational extension of the mean spherical approximation to arbitrary dimensions

NASA Astrophysics Data System (ADS)

Velázquez, Esov S.; Blum, Lesser; Frisch, Harry L.

1997-10-01

We generalize a variational principle for the mean spherical approximation for a system of charged hard spheres in 3D to arbitrary dimensions. We first construct a free energy variational trial function from the Debye-Hückel excess charging internal energy at a finite concentration and an entropy obtained at the zero-concentration limit by thermodynamic integration. In three dimensions the minimization of this expression with respect to the screening parameter leads to the mean spherical approximation, usually obtained by solution of the Ornstein-Zernike equation. This procedure, which interpolates naturally between the zero concentration/coupling limit and the high-concentration/ coupling limit, is extended to arbitrary dimensions. We conjecture that this result is also equivalent to the MSA as originally defined, although a technical proof of this point is left for the future. The Onsager limit T ΔS MSA / ΔE MSA → 0 for infinite concentration/coupling is satisfied for all d ≠ 2, while for d=2 this limit is 1.

Barrierless Reactions with Loose Transition States Govern the Yields and Lifetimes of Organic Nitrates Derived from Isoprene

EPA Science Inventory

The chemical reaction mechanism of NO addition to two β and δ isoprene hydroxy–peroxy radical isomers is examined in detail using density functional theory, coupled cluster methods, and the energy resolved master equation formalism to provide estimates of rate co...

Experimental study of a very high frequency, 162 MHz, segmented electrode, capacitively coupled plasma discharge

NASA Astrophysics Data System (ADS)

Sirse, Nishant; Harvey, Cleo; Gaman, Cezar; Ellingboe, Bert

2016-09-01

Radio-frequency capacitively coupled plasma (CCP) discharge operating at a very high frequency, 30-300 MHz, offers many advantages over standard 13.56 MHz CCP. However, there is a limited flexibility on the choice of driving frequency and substrate size due to plasma non-uniformity caused by the standing wave effect and edge effect. To overcome this issue segmented electrode CCP's are proposed and researched. Despite its numerous advantages the power coupling mechanism and plasma chemistry in this type of discharge are not fully understood due to lack of experimental data. In this paper, we present the experimental study of a segmented electrode, 3x4 tile array (10x10 cm square tile with 1 cm tile-to-tile separation), CCP discharge driven at 162 MHz. We measured plasma uniformity and gas temperature using hairpin probe and optical emission spectroscopy respectively. A homemade RF compensated Langmuir probe is employed to measure the Electron Energy Distribution Function (EEDF) by second harmonic technique. Energy resolved quadrupole mass spectrometer is utilized to measure the ion energy distribution. Discharge/plasma properties are investigated for several operating conditions and for power coupling mode in both washer board and checker board configuration. The experimental results show that the uniform plasma density can be maintained over a large area along with highly non-equilibrium condition to produce unique gas phase plasma chemistry.

NAD(H) and NADP(H) Redox Couples and Cellular Energy Metabolism.

PubMed

Xiao, Wusheng; Wang, Rui-Sheng; Handy, Diane E; Loscalzo, Joseph

2018-01-20

The nicotinamide adenine dinucleotide (NAD + )/reduced NAD + (NADH) and NADP + /reduced NADP + (NADPH) redox couples are essential for maintaining cellular redox homeostasis and for modulating numerous biological events, including cellular metabolism. Deficiency or imbalance of these two redox couples has been associated with many pathological disorders. Recent Advances: Newly identified biosynthetic enzymes and newly developed genetically encoded biosensors enable us to understand better how cells maintain compartmentalized NAD(H) and NADP(H) pools. The concept of redox stress (oxidative and reductive stress) reflected by changes in NAD(H)/NADP(H) has increasingly gained attention. The emerging roles of NAD + -consuming proteins in regulating cellular redox and metabolic homeostasis are active research topics. The biosynthesis and distribution of cellular NAD(H) and NADP(H) are highly compartmentalized. It is critical to understand how cells maintain the steady levels of these redox couple pools to ensure their normal functions and simultaneously avoid inducing redox stress. In addition, it is essential to understand how NAD(H)- and NADP(H)-utilizing enzymes interact with other signaling pathways, such as those regulated by hypoxia-inducible factor, to maintain cellular redox homeostasis and energy metabolism. Additional studies are needed to investigate the inter-relationships among compartmentalized NAD(H)/NADP(H) pools and how these two dinucleotide redox couples collaboratively regulate cellular redox states and cellular metabolism under normal and pathological conditions. Furthermore, recent studies suggest the utility of using pharmacological interventions or nutrient-based bioactive NAD + precursors as therapeutic interventions for metabolic diseases. Thus, a better understanding of the cellular functions of NAD(H) and NADP(H) may facilitate efforts to address a host of pathological disorders effectively. Antioxid. Redox Signal. 28, 251-272.

Interface-facilitated energy transport in coupled Frenkel-Kontorova chains

NASA Astrophysics Data System (ADS)

Su, Rui-Xia; Yuan, Zong-Qiang; Wang, Jun; Zheng, Zhi-Gang

2016-04-01

The role of interface couplings on the energy transport of two coupled Frenkel-Kontorova (FK) chains is explored through numerical simulations. In general, it is expected that the interface couplings result in the suppression of heat conduction through the coupled system due to the additional interface phonon-phonon scattering. In the present paper, it is found that the thermal conductivity increases with increasing intensity of interface interactions for weak inter-chain couplings, whereas the heat conduction is suppressed by the interface interaction in the case of strong inter-chain couplings. Based on the phonon spectral energy density method, we demonstrate that the enhancement of energy transport results from the excited phonon modes (in addition to the intrinsic phonon modes), while the strong interface phonon-phonon scattering results in the suppressed energy transport.

Two healing lengths in a two-band GL-model with quadratic terms: Numerical results

NASA Astrophysics Data System (ADS)

Macias-Medri, A. E.; Rodríguez-Núñez, J. J.

2018-05-01

A two-band and quartic interaction order Ginzburg-Landau model in the presence of a single vortex is studied in this work. Interactions of second (quadratic, with coupling parameter γ) and fourth (quartic, with coupling parameter γ˜) order between the two superconducting order parameters (fi with i = 1,2) are incorporated in a functional. Terms beyond quadratic gradient contributions are neglected in the corresponding minimized free energy. The solution of the system of coupled equations is solved by numerical methods to obtain the fi-profiles, where our starting point was the calculation of the superconducting critical temperature Tc. With this at hand, we evaluate fi and the magnetic field along the z-axis, B0, as function of γ, γ˜, the radial distance r/λ1(0) and the temperature T, for T ≈ Tc. The self-consistent equations allow us to compute λ (penetration depth) and the healing lengths of fi (Lhi with i = 1,2) as functions of T, γ and γ˜. At the end, relevant discussions about type-1.5 superconductivity in the compounds we have studied are presented.

Augmented potential, energy densities, and virial relations in the weak- and strong-interaction limits of DFT

NASA Astrophysics Data System (ADS)

Vuckovic, Stefan; Levy, Mel; Gori-Giorgi, Paola

2017-12-01

The augmented potential introduced by Levy and Zahariev [Phys. Rev. Lett. 113, 113002 (2014)] is shifted with respect to the standard exchange-correlation potential of the Kohn-Sham density functional theory by a density-dependent constant that makes the total energy become equal to the sum of the occupied orbital energies. In this work, we analyze several features of this approach, focusing on the limit of infinite coupling strength and studying the shift and the corresponding energy density at different correlation regimes. We present and discuss coordinate scaling properties of the augmented potential, study its connection to the response potential, and use the shift to analyze the classical jellium and uniform gas models. We also study other definitions of the energy densities in relation to the functional construction by local interpolations along the adiabatic connection. Our findings indicate that the energy density that is defined in terms of the electrostatic potential of the exchange-correlation hole is particularly well suited for this purpose.

Upside/Downside statistical mechanics of nonequilibrium Brownian motion. I. Distributions, moments, and correlation functions of a free particle.

PubMed

Craven, Galen T; Nitzan, Abraham

2018-01-28

Statistical properties of Brownian motion that arise by analyzing, separately, trajectories over which the system energy increases (upside) or decreases (downside) with respect to a threshold energy level are derived. This selective analysis is applied to examine transport properties of a nonequilibrium Brownian process that is coupled to multiple thermal sources characterized by different temperatures. Distributions, moments, and correlation functions of a free particle that occur during upside and downside events are investigated for energy activation and energy relaxation processes and also for positive and negative energy fluctuations from the average energy. The presented results are sufficiently general and can be applied without modification to the standard Brownian motion. This article focuses on the mathematical basis of this selective analysis. In subsequent articles in this series, we apply this general formalism to processes in which heat transfer between thermal reservoirs is mediated by activated rate processes that take place in a system bridging them.

Upside/Downside statistical mechanics of nonequilibrium Brownian motion. I. Distributions, moments, and correlation functions of a free particle

NASA Astrophysics Data System (ADS)

Craven, Galen T.; Nitzan, Abraham

2018-01-01

Statistical properties of Brownian motion that arise by analyzing, separately, trajectories over which the system energy increases (upside) or decreases (downside) with respect to a threshold energy level are derived. This selective analysis is applied to examine transport properties of a nonequilibrium Brownian process that is coupled to multiple thermal sources characterized by different temperatures. Distributions, moments, and correlation functions of a free particle that occur during upside and downside events are investigated for energy activation and energy relaxation processes and also for positive and negative energy fluctuations from the average energy. The presented results are sufficiently general and can be applied without modification to the standard Brownian motion. This article focuses on the mathematical basis of this selective analysis. In subsequent articles in this series, we apply this general formalism to processes in which heat transfer between thermal reservoirs is mediated by activated rate processes that take place in a system bridging them.

Momentum-resolved radio-frequency spectroscopy of a spin-orbit-coupled atomic Fermi gas near a Feshbach resonance in harmonic traps

NASA Astrophysics Data System (ADS)

Peng, Shi-Guo; Liu, Xia-Ji; Hu, Hui; Jiang, Kaijun

2012-12-01

We theoretically investigate the momentum-resolved radio-frequency spectroscopy of a harmonically trapped atomic Fermi gas near a Feshbach resonance in the presence of equal Rashba and Dresselhaus spin-orbit coupling. The system is qualitatively modeled as an ideal gas mixture of atoms and molecules, in which the properties of molecules, such as the wave function, binding energy, and effective mass, are determined from the two-particle solution of two interacting atoms. We calculate separately the radio-frequency response from atoms and molecules at finite temperatures by using the standard Fermi golden rule and take into account the effect of harmonic traps within local density approximation. The total radio-frequency spectroscopy is discussed as functions of temperature and spin-orbit coupling strength. Our results give a qualitative picture of radio-frequency spectroscopy of a resonantly interacting spin-orbit-coupled Fermi gas and can be directly tested in atomic Fermi gases of 40K atoms at Shanxi University and 6Li atoms at the Massachusetts Institute of Technology.

A vacuolar H(+)-pyrophosphatase differential activation and energy coupling integrate the responses of weeds and crops to drought stress.

PubMed

Venancio, Josimara Barcelos; Catunda, Michelle Guedes; Ogliari, Juarez; Rima, Janaína Aparecida Hottz; Okorokova-Facanha, Anna Lvovna; Okorokov, Lev Alexandrovitich; Facanha, Arnoldo Rocha

2014-06-01

Cyperus rotundus L. is a C4 weed of large vegetative and reproductive vigor endowed with competitive advantages over most crop species mainly under adverse environmental conditions. Vacuole functions are critical for the mechanisms of drought resistance, and here the modulation of the primary system of vacuolar ion transport is investigated during a transient water stress imposed to this weed and to C4 crop species (Zea mays L.). The vacuolar H(+) pumps, the H(+)-ATPase and H(+)-PPiase, expression, activities and the energy coupling were spectrophotometrically investigated as key elements in the differential drought-resistance mechanisms developed by weeds and crops. In C. rotundus tonoplasts, ATP hydrolysis was more sensitive to drought than its coupled H(+) transport, which was in turn at least 3-folds faster than that mediated by the H(+)-PPiase. Its PPi hydrolysis was only slightly affected by severe water deficit, contrasting with the disruption induced in the PPi-dependent H(+)-gradient. This effect was antagonized by plant rehydration as the H(+)-PPiase activity was highly stimulated, reassuming a coupled PPi-driven H(+) pumping. Maize tonoplasts exhibited 2-4 times lower hydrolytic activities than that of C. rotundus, but were able to overactivate specifically PPi-dependent H(+) pumping in response to stress relief, resulting in an enhanced H(+)-pumps coupling efficiency. These results together with immunoanalysis revealed profiles consistent with pre- and post-translational changes occurring on the tonoplast H(+)-pumps, which differ between weeds and crops upon water deficit. The evidences highlight an unusual modulation of the H(+)-PPiase energy coupling as a key biochemical change related to environmental stresses adaptive capacity of plants. Copyright © 2014 Elsevier B.V. All rights reserved.

Magneto-structural correlations in a family of Fe(II)Re(IV)(CN)2 single-chain magnets: density functional theory and ab initio calculations.

PubMed

Zhang, Yi-Quan; Luo, Cheng-Lin; Wu, Xin-Bao; Wang, Bing-Wu; Gao, Song

2014-04-07

Until now, the expressions of the anisotropic energy barriers Δξ and ΔA, using the uniaxial magnetic anisotropy D, the intrachain coupling strength J, and the high-spin ground state S for single-chain magnets (SCMs) in the intermediate region between the Ising and the Heisenberg limits, were unknown. To explore this relationship, we used density functional theory and ab initio methods to obtain expressions of Δξ and ΔA in terms of D, J, and S of six R4Fe(II)-Re(IV)Cl4(CN)2 (R = diethylformamide (1), dibutylformamide (2), dimethylformamide (3), dimethylbutyramide (4), dimethylpropionamide (5), and diethylacetamide (6)) SCMs in the intermediate region. The ΔA value for compounds 1-3 was very similar to the magnetic anisotropic energy of a single Fe(II), while the value of Δξ was predicted using the exchange interaction of Fe(II) with the neighboring Re(IV), which could be expressed as 2JSReSFe. Similar to compounds 1-3, the anisotropy energy barrier ΔA of compounds 4 and 5 was also equal to (Di - Ei)SFe(2), but the correlation energy Δξ was closely equal to 2JSReSFe(cos 98.4 - cos 180) due to the reversal of the spins on the opposite Fe(II). For compound 6, one unit cell of Re(IV)Fe(II) was regarded as a domain wall since it had two different Re(IV)-Fe(II) couplings. Thus, the Δξ of compound 6 was expressed as 4J″SRe1Fe1SRe2Fe2, where J″ was the coupling constant of the neighboring unit cells of Re1Fe1 and Re2Fe2, and ΔA was equal to the anisotropic energy barrier of one domain wall given by DRe1Fe1(S(2)Re1Fe1 - 1/4).

Nuclear respiratory factor 2 regulates the expression of the same NMDA receptor subunit genes as NRF-1: both factors act by a concurrent and parallel mechanism to couple energy metabolism and synaptic transmission.

PubMed

Priya, Anusha; Johar, Kaid; Wong-Riley, Margaret T T

2013-01-01

Neuronal activity and energy metabolism are tightly coupled processes. Previously, we found that nuclear respiratory factor 1 (NRF-1) transcriptionally co-regulates energy metabolism and neuronal activity by regulating all 13 subunits of the critical energy generating enzyme, cytochrome c oxidase (COX), as well as N-methyl-d-aspartate (NMDA) receptor subunits 1 and 2B, GluN1 (Grin1) and GluN2B (Grin2b). We also found that another transcription factor, nuclear respiratory factor 2 (NRF-2 or GA-binding protein) regulates all subunits of COX as well. The goal of the present study was to test our hypothesis that NRF-2 also regulates specific subunits of NMDA receptors, and that it functions with NRF-1 via one of three mechanisms: complementary, concurrent and parallel, or a combination of complementary and concurrent/parallel. By means of multiple approaches, including in silico analysis, electrophoretic mobility shift and supershift assays, in vivo chromatin immunoprecipitation of mouse neuroblastoma cells and rat visual cortical tissue, promoter mutations, real-time quantitative PCR, and western blot analysis, NRF-2 was found to functionally regulate Grin1 and Grin2b genes, but not any other NMDA subunit genes. Grin1 and Grin2b transcripts were up-regulated by depolarizing KCl, but silencing of NRF-2 prevented this up-regulation. On the other hand, over-expression of NRF-2 rescued the down-regulation of these subunits by the impulse blocker TTX. NRF-2 binding sites on Grin1 and Grin2b are conserved among species. Our data indicate that NRF-2 and NRF-1 operate in a concurrent and parallel manner in mediating the tight coupling between energy metabolism and neuronal activity at the molecular level. Copyright © 2012 Elsevier B.V. All rights reserved.

Acoustic mode coupling induced by shallow water nonlinear internal waves: sensitivity to environmental conditions and space-time scales of internal waves.

PubMed

Colosi, John A

2008-09-01

While many results have been intuited from numerical simulation studies, the precise connections between shallow-water acoustic variability and the space-time scales of nonlinear internal waves (NLIWs) as well as the background environmental conditions have not been clearly established analytically. Two-dimensional coupled mode propagation through NLIWs is examined using a perturbation series solution in which each order n is associated with nth-order multiple scattering. Importantly, the perturbation solution gives resonance conditions that pick out specific NLIW scales that cause coupling, and seabed attenuation is demonstrated to broaden these resonances, fundamentally changing the coupling behavior at low frequency. Sound-speed inhomogeneities caused by internal solitary waves (ISWs) are primarily considered and the dependence of mode coupling on ISW amplitude, range width, depth structure, location relative to the source, and packet characteristics are delineated as a function of acoustic frequency. In addition, it is seen that significant energy transfer to modes with initially low or zero energy involves at least a second order scattering process. Under moderate scattering conditions, comparisons of first order, single scattering theoretical predictions to direct numerical simulation demonstrate the accuracy of the approach for acoustic frequencies upto 400 Hz and for single as well as multiple ISW wave packets.

Topological superconductivity in an ultrathin, magnetically-doped topological insulator proximity coupled to a conventional superconductor

NASA Astrophysics Data System (ADS)

Kim, Youngseok; Philip, Timothy M.; Park, Moon Jip; Gilbert, Matthew J.; University of Illinois at Urbana; Champaign Team

As a promising candidate system to realize topological superconductivity (SC), 3D time-reversal invariant topological insulators (TI) proximity-coupled to s-wave superconductors have been intensively studied. Recent experiments on proximity-coupled TI have shown that superconductivity may be induced in ultrathin TI. One proposal to observe the topological SC in proximity-coupled ultrathin TI system is to add magnetic dopants to the TI. However, detailed study on the impact of the experimental parameters on possible topological phase is sparse. In this work, we investigate ultrathin, magnetically-doped, proximity-coupled TI in order to determine the experimentally relevant parameters needed to observe topological SC. We find that, due to the spin-momentum locked nature of the surface states in TI, the induced s-wave order parameter within the surface states persists even at large magnitudes of the Zeeman energy, allowing us to explore the system in parameter space. We elucidate the phase diagram as a function of: the hybridization gap, Zeeman energy, and chemical potential of the TI system. Our findings provide a useful guide in choosing relevant parameters to facilitate the observation of topological SC in thin film TI-superconductor hybrid systems. National Science Foundation (NSF) under Grant CAREER ECCS-1351871.

Advanced Micro Grid Energy Management Coupled with Integrated Volt/VAR Control for Improved Energy Efficiency, Energy Security, and Power Quality at DoD Installations

DTIC Science & Technology

2016-10-28

assumptions. List of Assumptions: Price of electrical energy : $0.07/kWh flat rate for energy at the base Price of peak power: $15/MW peak power...EW-201147) Advanced Micro-Grid Energy Management Coupled with Integrated Volt/VAR Control for Improved Energy Efficiency, Energy Security, and...12-C-0002 5b. GRANT NUMBER Advanced Micro-Grid Energy Management Coupled with Integrated Volt/VAR Control for Improved Energy Efficiency, Energy

Collisionless coupling of a high- β expansion to an ambient, magnetized plasma. II. Experimental fields and measured momentum coupling

NASA Astrophysics Data System (ADS)

Bonde, Jeffrey; Vincena, Stephen; Gekelman, Walter

2018-04-01

The momentum coupled to a magnetized, ambient argon plasma from a high- β, laser-produced carbon plasma is examined in a collisionless, weakly coupled limit. The total electric field was measured by separately examining the induced component associated with the rapidly changing magnetic field of the high- β (kinetic β˜106), expanding plasma and the electrostatic component due to polarization of the expansion. Their temporal and spatial structures are discussed and their effect on the ambient argon plasma (thermal β˜10-2) is confirmed with a laser-induced fluorescence diagnostic, which directly probed the argon ion velocity distribution function. For the given experimental conditions, the electrostatic field is shown to dominate the interaction between the high- β expansion and the ambient plasma. Specifically, the expanding plasma couples energy and momentum into the ambient plasma by pulling ions inward against the flow direction.

The Jungle Universe: coupled cosmological models in a Lotka-Volterra framework

NASA Astrophysics Data System (ADS)

Perez, Jérôme; Füzfa, André; Carletti, Timoteo; Mélot, Laurence; Guedezounme, Lazare

2014-06-01

In this paper, we exploit the fact that the dynamics of homogeneous and isotropic Friedmann-Lemaître universes is a special case of generalized Lotka-Volterra system where the competitive species are the barotropic fluids filling the Universe. Without coupling between those fluids, Lotka-Volterra formulation offers a pedagogical and simple way to interpret usual Friedmann-Lemaître cosmological dynamics. A natural and physical coupling between cosmological fluids is proposed which preserves the structure of the dynamical equations. Using the standard tools of Lotka-Volterra dynamics, we obtain the general Lyapunov function of the system when one of the fluids is coupled to dark energy. This provides in a rigorous form a generic asymptotic behavior for cosmic expansion in presence of coupled species, beyond the standard de Sitter, Einstein-de Sitter and Milne cosmologies. Finally, we conjecture that chaos can appear for at least four interacting fluids.

Aspects of astrocyte energy metabolism, amino acid neurotransmitter homoeostasis and metabolic compartmentation

PubMed Central

Kreft, Marko; Bak, Lasse K; Waagepetersen, Helle S; Schousboe, Arne

2012-01-01

Astrocytes are key players in brain function; they are intimately involved in neuronal signalling processes and their metabolism is tightly coupled to that of neurons. In the present review, we will be concerned with a discussion of aspects of astrocyte metabolism, including energy-generating pathways and amino acid homoeostasis. A discussion of the impact that uptake of neurotransmitter glutamate may have on these pathways is included along with a section on metabolic compartmentation. PMID:22435484

Glueball spectra from a matrix model of pure Yang-Mills theory

NASA Astrophysics Data System (ADS)

Acharyya, Nirmalendu; Balachandran, A. P.; Pandey, Mahul; Sanyal, Sambuddha; Vaidya, Sachindeo

2018-05-01

We present variational estimates for the low-lying energies of a simple matrix model that approximates SU(3) Yang-Mills theory on a three-sphere of radius R. By fixing the ground state energy, we obtain the (integrated) renormalization group (RG) equation for the Yang-Mills coupling g as a function of R. This RG equation allows to estimate the mass of other glueball states, which we find to be in excellent agreement with lattice simulations.

Intraband Raman laser gain in a boron nitride coupled quantum well

DOE Office of Scientific and Technical Information (OSTI.GOV)

Moorthy, N. Narayana; Peter, A. John, E-mail: a.john.peter@gmail.com

2016-05-23

On-centre impurity related electronic and optical properties are studied in a Boron nitride coupled quantum well. Confined energies for the intraband transition are investigated by studying differential cross section of electron Raman scattering taking into consideration of spatial confinement in a B{sub 0.3}Ga{sub 0.7}N/BN coupled quantum well. Raman gain as a function of incident optical pump intensity is computed for constant well width. The enhancement of Raman gain is observed with the application of pump power. The results can be applied for the potential applications for fabricating some optical devices such as optical switches, infrared photo-detectors and electro-optical modulator.

Optimization design of energy deposition on single expansion ramp nozzle

NASA Astrophysics Data System (ADS)

Ju, Shengjun; Yan, Chao; Wang, Xiaoyong; Qin, Yupei; Ye, Zhifei

2017-11-01

Optimization design has been widely used in the aerodynamic design process of scramjets. The single expansion ramp nozzle is an important component for scramjets to produces most of thrust force. A new concept of increasing the aerodynamics of the scramjet nozzle with energy deposition is presented. The essence of the method is to create a heated region in the inner flow field of the scramjet nozzle. In the current study, the two-dimensional coupled implicit compressible Reynolds Averaged Navier-Stokes and Menter's shear stress transport turbulence model have been applied to numerically simulate the flow fields of the single expansion ramp nozzle with and without energy deposition. The numerical results show that the proposal of energy deposition can be an effective method to increase force characteristics of the scramjet nozzle, the thrust coefficient CT increase by 6.94% and lift coefficient CN decrease by 26.89%. Further, the non-dominated sorting genetic algorithm coupled with the Radial Basis Function neural network surrogate model has been employed to determine optimum location and density of the energy deposition. The thrust coefficient CT and lift coefficient CN are selected as objective functions, and the sampling points are obtained numerically by using a Latin hypercube design method. The optimized thrust coefficient CT further increase by 1.94%, meanwhile, the optimized lift coefficient CN further decrease by 15.02% respectively. At the same time, the optimized performances are in good and reasonable agreement with the numerical predictions. The findings suggest that scramjet nozzle design and performance can benefit from the application of energy deposition.

The Redox flow system for solar photovoltaic energy storage

NASA Technical Reports Server (NTRS)

Odonnell, P.; Gahn, R. F.

1976-01-01

A new method of storage was applied to a solar photovoltaic system. The storage method is a redox flow system which utilizes the oxidation-reduction capability of two soluble electrochemical redox couples for its storage capacity. The particular variant described separates the charging and discharging function of the system such that the electrochemical couples are simultaneously charged and discharged in separate parts of the system. The solar array had 12 solar cells; wired in order to give a range of voltages and currents. The system stored the solar energy so that a load could be run continually day and night. The main advantages of the redox system are that it can accept a charge in the low voltage range and produce a relatively constant output regardless of solar activity.

Interlayer coupling and electronic structure of misfit-layered bismuth-based cobaltites

NASA Astrophysics Data System (ADS)

Takakura, Sho-ichi; Yamamoto, Isamu; Tanaka, Eishi; Azuma, Junpei; Maki, Makoto

2017-05-01

The [Bi2M2O4] pCoO2 materials (M =Ca , Sr, and Ba) were studied to clarify the effect of the lattice incommensurability on electronic properties using angle-resolved photoemission spectroscopy and transmission electron microscopy (TEM). Results show that the insulating behavior is characterized by a spectral weight for binding energies higher than 2.0 eV. Moreover, the spectral shape is modified as a function of the incident photon energy, demonstrating a close relationship between the electrical properties and interlayer coupling. TEM results show that the effect of the lattice mismatch differs for different misfit parameters p . We therefore conclude that the carrier concentration and the chemical environment at the misfit interface, which depend on the degree of incommensurability, mutually determine the electronic properties of the system.

Using Bioluminescence Resonance Energy Transfer (BRET) to Characterize Agonist-Induced Arrestin Recruitment to Modified and Unmodified G Protein-Coupled Receptors.

PubMed

Donthamsetti, Prashant; Quejada, Jose Rafael; Javitch, Jonathan A; Gurevich, Vsevolod V; Lambert, Nevin A

2015-09-01

G protein-coupled receptors (GPCRs) represent ∼25% of current drug targets. Ligand binding to these receptors activates G proteins and arrestins, which are involved in differential signaling pathways. Because functionally selective or biased ligands activate one of these two pathways, they may be superior medications for certain diseases states. The identification of such ligands requires robust drug screening assays for both G protein and arrestin activity. This unit describes protocols for two bioluminescence resonance energy transfer (BRET)-based assays used to monitor arrestin recruitment to GPCRs. One assay requires modification of GPCRs by fusion to a BRET donor or acceptor moiety, whereas the other can detect arrestin recruitment to unmodified GPCRs. Copyright © 2015 John Wiley & Sons, Inc.

Using bioluminescent resonance energy transfer (BRET) to characterize agonist-induced arrestin recruitment to modified and unmodified G protein-coupled receptors (GPCRs)

PubMed Central

Donthamsetti, Prashant; Quejada, Jose Rafael; Javitch, Jonathan A.; Gurevich, Vsevolod V.; Lambert, Nevin A.

2015-01-01

G protein-coupled receptors (GPCRs) represent ~25% of current drug targets. Ligand binding to these receptors activates G proteins and arrestins, which are involved in differential signaling pathways. Functionally selective or biased ligands activate one of these two pathways and may be superior medications for certain diseases states. The identification of these ligands requires robust drug screening assays for both G protein and arrestin activity. Here we describe in detail the technical aspects of two bioluminescence resonance energy (BRET)-based assays that can be used to monitor arrestin recruitment to GPCRs. One assay requires modification of GPCRs by fusion to a BRET donor or acceptor moiety, whereas the other can detect recruitment of arrestin to unmodified GPCRs. PMID:26331887

Theoretical study of the magnetic behavior of hexanuclear Cu(II) and Ni(II) polysiloxanolato complexes.

PubMed

Ruiz, Eliseo; Cano, Joan; Alvarez, Santiago; Caneschi, Andrea; Gatteschi, Dante

2003-06-04

A theoretical density functional study of the exchange coupling in hexanuclear polysiloxanolato-bridged complexes of Cu(II) and Ni(II) is presented. By calculating the energies of three different spin configurations, we can obtain estimates of the first-, second-, and third-neighbor exchange coupling constants. The study has been carried out for the complete structures of the Cu pristine cluster and of the chloroenclathrated Ni complex as well as for the hypotethical pristine Ni compound and for magnetically dinuclear analogues M(2)Zn(4) (M = Cu, Ni).

Symmetric Anderson impurity model: Magnetic susceptibility, specific heat and Wilson ratio

NASA Astrophysics Data System (ADS)

Zalom, Peter; Pokorný, Vladislav; Janiš, Václav

2018-05-01

We extend the spin-polarized effective-interaction approximation of the parquet renormalization scheme from Refs. [1,2] applied on the symmetric Anderson model by adding the low-temperature asymptotics of the total energy and the specific heat. We calculate numerically the Wilson ratio and determine analytically its asymptotic value in the strong-coupling limit. We demonstrate in this way that the exponentially small Kondo scale from the strong-coupling regime emerges in qualitatively the same way in the spectral function, magnetic susceptibility and the specific heat.

Beyond Kohn-Sham Approximation: Hybrid Multistate Wave Function and Density Functional Theory.

PubMed

Gao, Jiali; Grofe, Adam; Ren, Haisheng; Bao, Peng

2016-12-15

A multistate density functional theory (MSDFT) is presented in which the energies and densities for the ground and excited states are treated on the same footing using multiconfigurational approaches. The method can be applied to systems with strong correlation and to correctly describe the dimensionality of the conical intersections between strongly coupled dissociative potential energy surfaces. A dynamic-then-static framework for treating electron correlation is developed to first incorporate dynamic correlation into contracted state functions through block-localized Kohn-Sham density functional theory (KSDFT), followed by diagonalization of the effective Hamiltonian to include static correlation. MSDFT can be regarded as a hybrid of wave function and density functional theory. The method is built on and makes use of the current approximate density functional developed in KSDFT, yet it retains its computational efficiency to treat strongly correlated systems that are problematic for KSDFT but too large for accurate WFT. The results presented in this work show that MSDFT can be applied to photochemical processes involving conical intersections.

Accurate, precise, and efficient theoretical methods to calculate anion-π interaction energies in model structures.

PubMed

Mezei, Pál D; Csonka, Gábor I; Ruzsinszky, Adrienn; Sun, Jianwei

2015-01-13

A correct description of the anion-π interaction is essential for the design of selective anion receptors and channels and important for advances in the field of supramolecular chemistry. However, it is challenging to do accurate, precise, and efficient calculations of this interaction, which are lacking in the literature. In this article, by testing sets of 20 binary anion-π complexes of fluoride, chloride, bromide, nitrate, or carbonate ions with hexafluorobenzene, 1,3,5-trifluorobenzene, 2,4,6-trifluoro-1,3,5-triazine, or 1,3,5-triazine and 30 ternary π-anion-π' sandwich complexes composed from the same monomers, we suggest domain-based local-pair natural orbital coupled cluster energies extrapolated to the complete basis-set limit as reference values. We give a detailed explanation of the origin of anion-π interactions, using the permanent quadrupole moments, static dipole polarizabilities, and electrostatic potential maps. We use symmetry-adapted perturbation theory (SAPT) to calculate the components of the anion-π interaction energies. We examine the performance of the direct random phase approximation (dRPA), the second-order screened exchange (SOSEX), local-pair natural-orbital (LPNO) coupled electron pair approximation (CEPA), and several dispersion-corrected density functionals (including generalized gradient approximation (GGA), meta-GGA, and double hybrid density functional). The LPNO-CEPA/1 results show the best agreement with the reference results. The dRPA method is only slightly less accurate and precise than the LPNO-CEPA/1, but it is considerably more efficient (6-17 times faster) for the binary complexes studied in this paper. For 30 ternary π-anion-π' sandwich complexes, we give dRPA interaction energies as reference values. The double hybrid functionals are much more efficient but less accurate and precise than dRPA. The dispersion-corrected double hybrid PWPB95-D3(BJ) and B2PLYP-D3(BJ) functionals perform better than the GGA and meta-GGA functionals for the present test set.

A benchmark study of electronic excitation energies, transition moments, and excited-state energy gradients on the nicotine molecule

NASA Astrophysics Data System (ADS)

Egidi, Franco; Segado, Mireia; Koch, Henrik; Cappelli, Chiara; Barone, Vincenzo

2014-12-01

In this work, we report a comparative study of computed excitation energies, oscillator strengths, and excited-state energy gradients of (S)-nicotine, chosen as a test case, using multireference methods, coupled cluster singles and doubles, and methods based on time-dependent density functional theory. This system was chosen because its apparent simplicity hides a complex electronic structure, as several different types of valence excitations are possible, including n-π*, π-π*, and charge-transfer states, and in order to simulate its spectrum it is necessary to describe all of them consistently well by the chosen method.

A benchmark study of electronic excitation energies, transition moments, and excited-state energy gradients on the nicotine molecule

DOE Office of Scientific and Technical Information (OSTI.GOV)

Egidi, Franco, E-mail: franco.egidi@sns.it; Segado, Mireia; Barone, Vincenzo, E-mail: vincenzo.barone@sns.it

In this work, we report a comparative study of computed excitation energies, oscillator strengths, and excited-state energy gradients of (S)-nicotine, chosen as a test case, using multireference methods, coupled cluster singles and doubles, and methods based on time-dependent density functional theory. This system was chosen because its apparent simplicity hides a complex electronic structure, as several different types of valence excitations are possible, including n-π{sup *}, π-π{sup *}, and charge-transfer states, and in order to simulate its spectrum it is necessary to describe all of them consistently well by the chosen method.

Alternative mannosylation method for nanomaterials: application to oxidized debris-free multiwalled carbon nanotubes

NASA Astrophysics Data System (ADS)

de Sousa, Marcelo; Martinez, Diego Stéfani Teodoro; Alves, Oswaldo Luiz

2016-06-01

Mannosylation is a method commonly used to deliver nanomaterials to specific organs and tissues via cellular macrophage uptake. In this work, for the first time, we proposed a method that involves the binding of d-mannose to ethylenediamine to form mannosylated ethylenediamine, which is then coupled to oxidized and purified multiwalled carbon nanotubes. The advantage of this approach is that mannosylated ethylenediamine precipitates in methanol, which greatly facilitates the separation of this product in the synthesis process. Carbon nanotubes were oxidized using concentrated H2SO4 and HNO3 by conventional reflux method. However, during this oxidation process, carbon nanotubes generated carboxylated carbonaceous fragments (oxidation debris). These by-products were removed from the oxidized carbon nanotubes to ensure that the functionalization would occur only on the carbon nanotube surface. The coupling of mannosylated ethylenediamine to debris-free carbon nanotubes was accomplished using n-(3-dimethylaminopropyl)-n-ethylcarbodiimide and n-hydroxysuccinimide. Deconvoluted N1s spectra obtained from X-ray photoelectron spectroscopy gave binding energies of 399.8 and 401.7 eV, which we attributed to the amide and amine groups, respectively, of carbon nanotubes functionalized with mannosylated ethylenediamine. Deconvoluted O1s spectra showed a binding energy of 532.4 eV, which we suggest is caused by an overlap in the binding energies of the aliphatic CO groups of d-mannose and the O=C group of the amide bond. The functionalization degree was approximately 3.4 %, according to the thermogravimetric analysis. Scanning electron microscopy demonstrated that an extended carbon nanotube morphology was preserved following the oxidation, purification, and functionalization steps.

Ultrafast Electron Dynamics in Solar Energy Conversion.

PubMed

Ponseca, Carlito S; Chábera, Pavel; Uhlig, Jens; Persson, Petter; Sundström, Villy

2017-08-23

Electrons are the workhorses of solar energy conversion. Conversion of the energy of light to electricity in photovoltaics, or to energy-rich molecules (solar fuel) through photocatalytic processes, invariably starts with photoinduced generation of energy-rich electrons. The harvesting of these electrons in practical devices rests on a series of electron transfer processes whose dynamics and efficiencies determine the function of materials and devices. To capture the energy of a photogenerated electron-hole pair in a solar cell material, charges of opposite sign have to be separated against electrostatic attractions, prevented from recombining and being transported through the active material to electrodes where they can be extracted. In photocatalytic solar fuel production, these electron processes are coupled to chemical reactions leading to storage of the energy of light in chemical bonds. With the focus on the ultrafast time scale, we here discuss the light-induced electron processes underlying the function of several molecular and hybrid materials currently under development for solar energy applications in dye or quantum dot-sensitized solar cells, polymer-fullerene polymer solar cells, organometal halide perovskite solar cells, and finally some photocatalytic systems.

Work fluctuations for a Brownian particle between two thermostats

NASA Astrophysics Data System (ADS)

Visco, Paolo

2006-06-01

We explicitly determine the large deviation function of the energy flow of a Brownian particle coupled to two heat baths at different temperatures. This toy model, initially introduced by Derrida and Brunet (2005, Einstein aujourd'hui (Les Ulis: EDP Sciences)), not only allows us to sort out the influence of initial conditions on large deviation functions but also allows us to pinpoint various restrictions bearing upon the range of validity of the Fluctuation Relation.

Coupling Field Theory with Mesoscopic Dynamical Simulations of Multicomponent Lipid Bilayers

PubMed Central

McWhirter, J. Liam; Ayton, Gary; Voth, Gregory A.

2004-01-01

A method for simulating a two-component lipid bilayer membrane in the mesoscopic regime is presented. The membrane is modeled as an elastic network of bonded points; the spring constants of these bonds are parameterized by the microscopic bulk modulus estimated from earlier atomistic nonequilibrium molecular dynamics simulations for several bilayer mixtures of DMPC and cholesterol. The modulus depends on the composition of a point in the elastic membrane model. The dynamics of the composition field is governed by the Cahn-Hilliard equation where a free energy functional models the coupling between the composition and curvature fields. The strength of the bonds in the elastic network are then modulated noting local changes in the composition and using a fit to the nonequilibrium molecular dynamics simulation data. Estimates for the magnitude and sign of the coupling parameter in the free energy model are made treating the bending modulus as a function of composition. A procedure for assigning the remaining parameters in the free energy model is also outlined. It is found that the square of the mean curvature averaged over the entire simulation box is enhanced if the strength of the bonds in the elastic network are modulated in response to local changes in the composition field. We suggest that this simulation method could also be used to determine if phase coexistence affects the stress response of the membrane to uniform dilations in area. This response, measured in the mesoscopic regime, is already known to be conditioned or renormalized by thermal undulations. PMID:15347594

A generalized electron energy probability function for inductively coupled plasmas under conditions of nonlocal electron kinetics

NASA Astrophysics Data System (ADS)

Mouchtouris, S.; Kokkoris, G.

2018-01-01

A generalized equation for the electron energy probability function (EEPF) of inductively coupled Ar plasmas is proposed under conditions of nonlocal electron kinetics and diffusive cooling. The proposed equation describes the local EEPF in a discharge and the independent variable is the kinetic energy of electrons. The EEPF consists of a bulk and a depleted tail part and incorporates the effect of the plasma potential, Vp, and pressure. Due to diffusive cooling, the break point of the EEPF is eVp. The pressure alters the shape of the bulk and the slope of the tail part. The parameters of the proposed EEPF are extracted by fitting to measure EEPFs (at one point in the reactor) at different pressures. By coupling the proposed EEPF with a hybrid plasma model, measurements in the gaseous electronics conference reference reactor concerning (a) the electron density and temperature and the plasma potential, either spatially resolved or at different pressure (10-50 mTorr) and power, and (b) the ion current density of the electrode, are well reproduced. The effect of the choice of the EEPF on the results is investigated by a comparison to an EEPF coming from the Boltzmann equation (local electron kinetics approach) and to a Maxwellian EEPF. The accuracy of the results and the fact that the proposed EEPF is predefined renders its use a reliable alternative with a low computational cost compared to stochastic electron kinetic models at low pressure conditions, which can be extended to other gases and/or different electron heating mechanisms.

Non-adiabatic dynamics around a conical intersection with surface-hopping coupled coherent states

DOE Office of Scientific and Technical Information (OSTI.GOV)

Humeniuk, Alexander; Mitrić, Roland, E-mail: roland.mitric@uni-wuerzburg.de

A surface-hopping extension of the coupled coherent states-method [D. Shalashilin and M. Child, Chem. Phys. 304, 103-120 (2004)] for simulating non-adiabatic dynamics with quantum effects of the nuclei is put forward. The time-dependent Schrödinger equation for the motion of the nuclei is solved in a moving basis set. The basis set is guided by classical trajectories, which can hop stochastically between different electronic potential energy surfaces. The non-adiabatic transitions are modelled by a modified version of Tully’s fewest switches algorithm. The trajectories consist of Gaussians in the phase space of the nuclei (coherent states) combined with amplitudes for an electronicmore » wave function. The time-dependent matrix elements between different coherent states determine the amplitude of each trajectory in the total multistate wave function; the diagonal matrix elements determine the hopping probabilities and gradients. In this way, both interference effects and non-adiabatic transitions can be described in a very compact fashion, leading to the exact solution if convergence with respect to the number of trajectories is achieved and the potential energy surfaces are known globally. The method is tested on a 2D model for a conical intersection [A. Ferretti, J. Chem. Phys. 104, 5517 (1996)], where a nuclear wavepacket encircles the point of degeneracy between two potential energy surfaces and interferes with itself. These interference effects are absent in classical trajectory-based molecular dynamics but can be fully incorpo rated if trajectories are replaced by surface hopping coupled coherent states.« less

Solar Wind Energy Input during Prolonged, Intense Northward Interplanetary Magnetic Fields: A New Coupling Function

NASA Astrophysics Data System (ADS)

Du, A. M.; Tsurutani, B. T.; Sun, W.

2012-04-01

Sudden energy release (ER) events in the midnight sector at auroral zone latitudes during intense (B > 10 nT), long-duration (T > 3 hr), northward (Bz > 0 nT = N) IMF magnetic clouds (MCs) during solar cycle 23 (SC23) have been examined in detail. The MCs with northward-then-southward (NS) IMFs were analyzed separately from MCs with southward-then-northward (SN) configurations. It is found that there is a lack of substorms during the N field intervals of NS clouds. In sharp contrast, ER events do occur during the N field portions of SN MCs. From the above two results it is reasonable to conclude that the latter ER events represent residual energy remaining from the preceding S portions of the SN MCs. We derive a new solar wind-magnetosphere coupling function during northward IMFs: ENIMF = α N-1/12V 7/3B1/2 + β V |Dstmin|. The first term on the right-hand side of the equation represents the energy input via "viscous interaction", and the second term indicates the residual energy stored in the magnetotail. It is empirically found that the magnetosphere/magnetotail can store energy for a maximum of ~ 4 hrs before it has dissipated away. This concept is defining one for ER/substorm energy storage. Our scenario indicates that the rate of solar wind energy injection into the magnetosphere/magnetotail determines the form of energy release into the magnetosphere/ionosphere. This may be more important than the dissipation mechanism itself (in understanding the form of the release). The concept of short-term energy storage is applied for the solar case. It is argued that it may be necessary to identify the rate of energy input into solar magnetic loop systems to be able to predict the occurrence of solar flares.

Variational Calculations of Ro-Vibrational Energy Levels and Transition Intensities for Tetratomic Molecules

NASA Technical Reports Server (NTRS)

Schwenke, David W.; Langhoff, Stephen R. (Technical Monitor)

1995-01-01

A description is given of an algorithm for computing ro-vibrational energy levels for tetratomic molecules. The expressions required for evaluating transition intensities are also given. The variational principle is used to determine the energy levels and the kinetic energy operator is simple and evaluated exactly. The computational procedure is split up into the determination of one dimensional radial basis functions, the computation of a contracted rotational-bending basis, followed by a final variational step coupling all degrees of freedom. An angular basis is proposed whereby the rotational-bending contraction takes place in three steps. Angular matrix elements of the potential are evaluated by expansion in terms of a suitable basis and the angular integrals are given in a factorized form which simplifies their evaluation. The basis functions in the final variational step have the full permutation symmetries of the identical particles. Sample results are given for HCCH and BH3.

Mesoscale Thermodynamic Analysis of Atomic-Scale Dislocation-Obstacle Interactions Simulated by Molecular Dynamics

DOE Office of Scientific and Technical Information (OSTI.GOV)

Monet, Giath; Bacon, David J; Osetskiy, Yury N

2010-01-01

Given the time and length scales in molecular dynamics (MD) simulations of dislocation-defect interactions, quantitative MD results cannot be used directly in larger scale simulations or compared directly with experiment. A method to extract fundamental quantities from MD simulations is proposed here. The first quantity is a critical stress defined to characterise the obstacle resistance. This mesoscopic parameter, rather than the obstacle 'strength' designed for a point obstacle, is to be used for an obstacle of finite size. At finite temperature, our analyses of MD simulations allow the activation energy to be determined as a function of temperature. The resultsmore » confirm the proportionality between activation energy and temperature that is frequently observed by experiment. By coupling the data for the activation energy and the critical stress as functions of temperature, we show how the activation energy can be deduced at a given value of the critical stress.« less

Synaptic Activity and Bioenergy Homeostasis: Implications in Brain Trauma and Neurodegenerative Diseases

PubMed Central

Khatri, Natasha; Man, Heng-Ye

2013-01-01

Powered by glucose metabolism, the brain is the most energy-demanding organ in our body. Adequate ATP production and regulation of the metabolic processes are essential for the maintenance of synaptic transmission and neuronal function. Glutamatergic synaptic activity utilizes the largest portion of bioenergy for synaptic events including neurotransmitter synthesis, vesicle recycling, and most importantly, the postsynaptic activities leading to channel activation and rebalancing of ionic gradients. Bioenergy homeostasis is coupled with synaptic function via activities of the sodium pumps, glutamate transporters, glucose transport, and mitochondria translocation. Energy insufficiency is sensed by the AMP-activated protein kinase (AMPK), a master metabolic regulator that stimulates the catalytic process to enhance energy production. A decline in energy supply and a disruption in bioenergy homeostasis play a critical role in multiple neuropathological conditions including ischemia, stroke, and neurodegenerative diseases including Alzheimer’s disease and traumatic brain injuries. PMID:24376435

Energy-converting [NiFe] hydrogenases: more than just H2 activation.

PubMed

Hedderich, Reiner; Forzi, Lucia

2005-01-01

The well-characterized [NiFe] hydrogenases have a key function in the H2 metabolism of various microorganisms. A subfamily of the [NiFe] hydrogenases with unique properties has recently been identified. The six conserved subunits that build the core of these membrane-bound hydrogenases share sequence similarity with subunits that form the catalytic core of energy-conserving NADH:quinone oxidoreductases (complex I). The physiological role of some of these hydrogenases is to catalyze the reduction of H+ with electrons derived from reduced ferredoxins or polyferredoxins. This exergonic reaction is coupled to energy conservation by means of electron-transport phosphorylation. Other members of this hydrogenase subfamily mainly function in providing the cell with reduced ferredoxin using H2 as electron donor in a reaction driven by reverse electron transport. These hydrogenases have therefore been designated as energy-converting [NiFe] hydrogenases. Copyright 2005 S. Karger AG, Basel.

Cooper-pair size and binding energy for unconventional superconducting systems

NASA Astrophysics Data System (ADS)

Dinóla Neto, F.; Neto, Minos A.; Salmon, Octavio D. Rodriguez

2018-06-01

The main proposal of this paper is to analyze the size of the Cooper pairs composed by unbalanced mass fermions from different electronic bands along the BCS-BEC crossover and study the binding energy of the pairs. We are considering an interaction between fermions with different masses leading to an inter-band pairing. In addiction to the attractive interaction we have an hybridization term to couple both bands, which in general acts unfavorable for the pairing between the electrons. We get first order phase transitions as the hybridization breaks the Cooper pairs for the s-wave symmetry of the gap amplitude. The results show the dependence of the Cooper-pair size as a function of the hybridization for T = 0 . We also propose the structure of the binding energy of the inter-band system as a function of the two-bands quasi-particle energies.

Modeling Electronic-Nuclear Interactions for Excitation Energy Transfer Processes in Light-Harvesting Complexes.

PubMed

Lee, Mi Kyung; Coker, David F

2016-08-18

An accurate approach for computing intermolecular and intrachromophore contributions to spectral densities to describe the electronic-nuclear interactions relevant for modeling excitation energy transfer processes in light harvesting systems is presented. The approach is based on molecular dynamics (MD) calculations of classical correlation functions of long-range contributions to excitation energy fluctuations and a separate harmonic analysis and single-point gradient quantum calculations for electron-intrachromophore vibrational couplings. A simple model is also presented that enables detailed analysis of the shortcomings of standard MD-based excitation energy fluctuation correlation function approaches. The method introduced here avoids these problems, and its reliability is demonstrated in accurate predictions for bacteriochlorophyll molecules in the Fenna-Matthews-Olson pigment-protein complex, where excellent agreement with experimental spectral densities is found. This efficient approach can provide instantaneous spectral densities for treating the influence of fluctuations in environmental dissipation on fast electronic relaxation.

Dual of the Janus solution: An interface conformal field theory

NASA Astrophysics Data System (ADS)

Clark, A. B.; Freedman, D. Z.; Karch, A.; Schnabl, M.

2005-03-01

We propose and study a specific gauge theory dual of the smooth, nonsupersymmetric (and apparently stable) Janus solution of Type IIB supergravity found in Bak et al. [J. High Energy Phys., JHEPFG, 1029-8479 05 (2003) 072]. The dual field theory is N=4 SYM theory on two half-spaces separated by a planar interface with different coupling constants in each half-space. We assume that the position dependent coupling multiplies the operator L' which is the fourth descendent of the primary TrX{IXJ} and closely related to the N=4 Lagrangian density. At the classical level supersymmetry is broken explicitly, but SO(3,2) conformal symmetry is preserved. We use conformal perturbation theory to study various correlation functions to first and second order in the discontinuity of g2YM, confirming quantum level conformal symmetry. Certain quantities such as the vacuum expectation value are protected to all orders in g2YMN, and we find perfect agreement between the weak coupling value in the gauge theory and the strong coupling gravity result. SO(3,2) symmetry requires vanishing vacuum energy, =0, and this is confirmed in first order in the discontinuity.

Free-energy landscape of intrinsically disordered proteins investigated by all-atom multicanonical molecular dynamics.

PubMed

Higo, Junichi; Umezawa, Koji

2014-01-01

We introduce computational studies on intrinsically disordered proteins (IDPs). Especially, we present our multicanonical molecular dynamics (McMD) simulations of two IDP-partner systems: NRSF-mSin3 and pKID-KIX. McMD is one of enhanced conformational sampling methods useful for conformational sampling of biomolecular systems. IDP adopts a specific tertiary structure upon binding to its partner molecule, although it is unstructured in the unbound state (i.e. the free state). This IDP-specific property is called "coupled folding and binding". The McMD simulation treats the biomolecules with an all-atom model immersed in an explicit solvent. In the initial configuration of simulation, IDP and its partner molecules are set to be distant from each other, and the IDP conformation is disordered. The computationally obtained free-energy landscape for coupled folding and binding has shown that native- and non-native-complex clusters distribute complicatedly in the conformational space. The all-atom simulation suggests that both of induced-folding and population-selection are coupled complicatedly in the coupled folding and binding. Further analyses have exemplified that the conformational fluctuations (dynamical flexibility) in the bound and unbound states are essentially important to characterize IDP functioning.

Infinite-range Heisenberg model and high-temperature superconductivity

NASA Astrophysics Data System (ADS)

Tahir-Kheli, Jamil; Goddard, William A., III

1993-11-01

A strongly coupled variational wave function, the doublet spin-projected Néel state (DSPN), is proposed for oxygen holes in three-band models of high-temperature superconductors. This wave function has the three-spin system of the oxygen hole plus the two neighboring copper atoms coupled in a spin-1/2 doublet. The copper spins in the neighborhood of a hole are in an eigenstate of the infinite-range Heisenberg antiferromagnet (SPN state). The doublet three-spin magnetic polaron or hopping polaron (HP) is stabilized by the hopping terms tσ and tτ, rather than by the copper-oxygen antiferromagnetic coupling Jpd. Although, the HP has a large projection onto the Emery (Dg) polaron, a non-negligible amount of doublet-u (Du) character is required for optimal hopping stabilization. This is due to Jdd, the copper-copper antiferromagnetic coupling. For the copper spins near an oxygen hole, the copper-copper antiferromagnetic coupling can be considered to be almost infinite ranged, since the copper-spin-correlation length in the superconducting phase (0.06-0.25 holes per in-plane copper) is approximately equal to the mean separation of the holes (between 2 and 4 lattice spacings). The general DSPN wave function is constructed for the motion of a single quasiparticle in an antiferromagnetic background. The SPN state allows simple calculations of various couplings of the oxygen hole with the copper spins. The energy minimum is found at symmetry (π/2,π/2) and the bandwidth scales with Jdd. These results are in agreement with exact computations on a lattice. The coupling of the quasiparticles leads to an attraction of holes and its magnitude is estimated.

A density functional study of atomic hydrogen and oxygen chemisorption on the relaxed (0001) surface of double hexagonal close packed americium

NASA Astrophysics Data System (ADS)

Dholabhai, P. P.; Atta-Fynn, R.; Ray, A. K.

2008-02-01

Ab initio total energy calculations within the framework of density functional theory have been performed for atomic hydrogen and oxygen chemisorption on the (0001) surface of double hexagonal packed americium using a full-potential all-electron linearized augmented plane wave plus local orbitals method. Chemisorption energies were optimized with respect to the distance of the adatom from the relaxed surface for three adsorption sites, namely top, bridge, and hollow hcp sites, the adlayer structure corresponding to coverage of a 0.25 monolayer in all cases. Chemisorption energies were computed at the scalar-relativistic level (no spin-orbit coupling NSOC) and at the fully relativistic level (with spin-orbit coupling SOC). The two-fold bridge adsorption site was found to be the most stable site for O at both the NSOC and SOC theoretical levels with chemisorption energies of 8.204 eV and 8.368 eV respectively, while the three-fold hollow hcp adsorption site was found to be the most stable site for H with chemisorption energies of 3.136 eV at the NSOC level and 3.217 eV at the SOC level. The respective distances of the H and O adatoms from the surface were found to be 1.196 Åand 1.164 Å. Overall our calculations indicate that chemisorption energies in cases with SOC are slightly more stable than the cases with NSOC in the 0.049 0.238 eV range. The work functions and net magnetic moments respectively increased and decreased in all cases compared with the corresponding quantities of bare dhcp Am (0001) surface. The partial charges inside the muffin-tins, difference charge density distributions, and the local density of states have been used to analyze the Am-adatom bond interactions in detail. The implications of chemisorption on Am 5f electron localization-delocalization are also discussed.

Functionalization of ( n, 0) CNTs ( n = 3-16) by uracil: DFT studies

NASA Astrophysics Data System (ADS)

Mirzaei, Mahmoud; Harismah, Kun; Jafari, Elham; Gülseren, Oğuz; Rad, Ali Shokuhi

2018-01-01

Density functional theory (DFT) calculations were performed to investigate stabilities and properties for uracil (U)-functionalized carbon nanotubes (CNTs). To this aim, the optimized molecular properties were evaluated for ( n, 0) models of CNTs ( n = 3-16) in the original and U-functionalized forms. The results indicated that the dipole moments and energy gaps were independent of tubular diameters whereas the binding energies showed that the U-functionalization could be better achieved for n = 8-11 curvatures of ( n, 0) CNTs. Further studies based on the evaluated atomic-scale properties, including quadrupole coupling constants ( C Q ), indicated that the electronic properties of atoms could detect the effects of diameters variations of ( n, 0) CNTs, in which the effects were very much significant for the atoms around the U-functionalization regions. Finally, the achieved results of singular U, original CNTs, and CNT-U hybrids were compared to each other to demonstrate the stabilities and properties for the U-functionalized ( n, 0) CNTs.

Coupling nutrient sensing to metabolic homoeostasis: the role of the mammalian target of rapamycin complex 1 pathway.

PubMed

André, Caroline; Cota, Daniela

2012-11-01

The mammalian target of rapamycin complex 1 (mTORC1) pathway is known to couple different environmental cues to the regulation of several energy-demanding functions within the cell, spanning from protein translation to mitochondrial activity. As a result, at the organism level, mTORC1 activity affects energy balance and general metabolic homoeostasis by modulating both the activity of neuronal populations that play key roles in the control of food intake and body weight, as well as by determining storage and use of fuel substrates in peripheral tissues. This review focuses on recent advances made in understanding the role of the mTORC1 pathway in the regulation of energy balance. More particularly, it aims at providing an overview of the status of knowledge regarding the mechanisms underlying the ability of certain amino acids, glucose and fatty acids, to affect mTORC1 activity and in turn illustrates how the mTORC1 pathway couples nutrient sensing to the hypothalamic regulation of the organisms' energy homoeostasis and to the control of intracellular metabolic processes, such as glucose uptake, protein and lipid biosynthesis. The evidence reviewed pinpoints the mTORC1 pathway as an integrator of the actions of nutrients on metabolic health and provides insight into the relevance of this intracellular pathway as a potential target for the therapy of metabolic diseases such as obesity and type-2 diabetes.

On the Origins of the Linear Free Energy Relationships: Exploring the Nature of the Off-Diagonal Coupling Elements in SN2 Reactions

PubMed Central

Rosta, Edina; Warshel, Arieh

2012-01-01

Understanding the relationship between the adiabatic free energy profiles of chemical reactions and the underlining diabatic states is central to the description of chemical reactivity. The diabatic states form the theoretical basis of Linear Free Energy Relationships (LFERs) and thus play a major role in physical organic chemistry and related fields. However, the theoretical justification for some of the implicit LFER assumptions has not been fully established by quantum mechanical studies. This study follows our earlier works1,2 and uses the ab initio frozen density functional theory (FDFT) method3 to evaluate both the diabatic and adiabatic free energy surfaces and to determine the corresponding off-diagonal coupling matrix elements for a series of SN2 reactions. It is found that the off-diagonal coupling matrix elements are almost the same regardless of the nucleophile and the leaving group but change upon changing the central group. Furthermore, it is also found that the off diagonal elements are basically the same in gas phase and in solution, even when the solvent is explicitly included in the ab initio calculations. Furthermore, our study establishes that the FDFT diabatic profiles are parabolic to a good approximation thus providing a first principle support to the origin of LFER. These findings further support the basic approximation of the EVB treatment. PMID:23329895

Experimental evidence of exciton-plasmon coupling in densely packed dye doped core-shell nanoparticles obtained via microfluidic technique

NASA Astrophysics Data System (ADS)

De Luca, A.; Iazzolino, A.; Salmon, J.-B.; Leng, J.; Ravaine, S.; Grigorenko, A. N.; Strangi, G.

2014-09-01

The interplay between plasmons and excitons in bulk metamaterials are investigated by performing spectroscopic studies, including variable angle pump-probe ellipsometry. Gain functionalized gold nanoparticles have been densely packed through a microfluidic chip, representing a scalable process towards bulk metamaterials based on self-assembly approach. Chromophores placed at the hearth of plasmonic subunits ensure exciton-plasmon coupling to convey excitation energy to the quasi-static electric field of the plasmon states. The overall complex polarizability of the system, probed by variable angle spectroscopic ellipsometry, shows a significant modification under optical excitation, as demonstrated by the behavior of the ellipsometric angles Ψ and Δ as a function of suitable excitation fields. The plasmon resonances observed in densely packed gain functionalized core-shell gold nanoparticles represent a promising step to enable a wide range of electromagnetic properties and fascinating applications of plasmonic bulk systems for advanced optical materials.

Molecular Monolayers for Electrical Passivation and Functionalization of Silicon-Based Solar Energy Devices.

PubMed

Veerbeek, Janneke; Firet, Nienke J; Vijselaar, Wouter; Elbersen, Rick; Gardeniers, Han; Huskens, Jurriaan

2017-01-11

Silicon-based solar fuel devices require passivation for optimal performance yet at the same time need functionalization with (photo)catalysts for efficient solar fuel production. Here, we use molecular monolayers to enable electrical passivation and simultaneous functionalization of silicon-based solar cells. Organic monolayers were coupled to silicon surfaces by hydrosilylation in order to avoid an insulating silicon oxide layer at the surface. Monolayers of 1-tetradecyne were shown to passivate silicon micropillar-based solar cells with radial junctions, by which the efficiency increased from 8.7% to 9.9% for n + /p junctions and from 7.8% to 8.8% for p + /n junctions. This electrical passivation of the surface, most likely by removal of dangling bonds, is reflected in a higher shunt resistance in the J-V measurements. Monolayers of 1,8-nonadiyne were still reactive for click chemistry with a model catalyst, thus enabling simultaneous passivation and future catalyst coupling.

Physics design of APT linac with normal conducting rf cavities

DOE Office of Scientific and Technical Information (OSTI.GOV)

Nath, S.; Billen, J.H.; Stovall, J.E.

The accelerator based production of tritium calls for a high-power, cw proton linac. Previous designs for such a linac use a radiofrequency quadrupole (RFQ), followed by a drift-tube linac (DTL) to an intermediate energy and a coupled-cavity linc (CCL) to the final energy. The Los Alamos design uses a high-energy (6.7 MeV) RFQ followed by the newly developed coupled-cavity drift-tube linac (CCDTL) and a CCL. This design accommodates external electromagnetic quadrupole lenses which provide a strong uniform focusing lattice from the end of the RFQ to the end of the CCL. The cell lengths in linacs of traditional design aremore » typically graded as a function of particle velocity. By making groups of cells symmetric in both the CCDTL and CCL, the cavity design as well as mechanical design and fabrication is simplified without compromising the performance. At higher energies, there are some advantages of using superconducting rf cavities. Currently, such schemes are under vigorous study. This paper describes the linac design based on normal conducting cavities and presents simulation results.« less

Energy and charge transfer in nanoscale hybrid materials.

PubMed

Basché, Thomas; Bottin, Anne; Li, Chen; Müllen, Klaus; Kim, Jeong-Hee; Sohn, Byeong-Hyeok; Prabhakaran, Prem; Lee, Kwang-Sup

2015-06-01

Hybrid materials composed of colloidal semiconductor quantum dots and π-conjugated organic molecules and polymers have attracted continuous interest in recent years, because they may find applications in bio-sensing, photodetection, and photovoltaics. Fundamental processes occurring in these nanohybrids are light absorption and emission as well as energy and/or charge transfer between the components. For future applications it is mandatory to understand, control, and optimize the wide parameter space with respect to chemical assembly and the desired photophysical properties. Accordingly, different approaches to tackle this issue are described here. Simple organic dye molecules (Dye)/quantum dot (QD) conjugates are studied with stationary and time-resolved spectroscopy to address the dynamics of energy and ultra-fast charge transfer. Micellar as well as lamellar nanostructures derived from diblock copolymers are employed to fine-tune the energy transfer efficiency of QD donor/dye acceptor couples. Finally, the transport of charges through organic components coupled to the quantum dot surface is discussed with an emphasis on functional devices. © 2015 WILEY-VCH Verlag GmbH & Co. KGaA, Weinheim.

Development of neutron-monitor detector using liquid organic scintillator coupled with 6Li + ZnS(Ag) Sheet.

PubMed

Sato, Tatsuhiko; Endo, Akira; Yamaguchi, Yasuhiro; Takahashi, Fumiaki

2004-01-01

A phoswitch-type detector has been developed for monitoring neutron doses in high-energy accelerator facilities. The detector is composed of a liquid organic scintillator (BC501A) coupled with ZnS(Ag) sheets doped with 6Li. The dose from neutrons with energies above 1 MeV is evaluated from the light output spectrum of the BC501A by applying the G-function, which relates the spectrum to the neutron dose directly. The dose from lower energy neutrons, on the other hand, is estimated from the number of scintillations emitted from the ZnS(Ag) sheets. Characteristics of the phoswitch-type detector were studied experimentally in some neutron fields. It was found from the experiments that the detector has an excellent property of pulse-shape discrimination between the scintillations of BC501A and the ZnS(Ag) sheets. The experimental results also indicate that the detector is capable of reproducing doses from thermal neutrons as well as neutrons with energies from one to several tens of megaelectronvolts (MeV).

DOE Office of Scientific and Technical Information (OSTI.GOV)

Xue, Haizhou; Zhang, Yanwen; Weber, William J.

Understanding how energy deposited in electronic and atomic subsystems may affect defect dynamics is a long-standing fundamental challenge in materials research. The coupling of displacement cascades and in-cascade ionization-induced annealing are investigated in silicon carbide (SiC). A delayed damage accumulation under ion irradiation is revealed with a linear dependence as a function of both increasing ionization and increasing ratio of electronic to nuclear energy deposition. An in-cascade healing mechanism is suggested with a low threshold value of electronic energy loss (~1.0 keV nm-1). The in-cascade ionization effects must be considered in predicting radiation performance of SiC.

Polarization momentum transfer collision: Faxen-Holtzmark theory and quantum dynamic shielding.

PubMed

Ki, Dae-Han; Jung, Young-Dae

2013-04-21

The influence of the quantum dynamic shielding on the polarization momentum transport collision is investigated by using the Faxen-Holtzmark theory in strongly coupled Coulomb systems. The electron-atom polarization momentum transport cross section is derived as a function of the collision energy, de Broglie wavelength, Debye length, thermal energy, and atomic quantum states. It is found that the dynamic shielding enhances the scattering phase shift as well as the polarization momentum transport cross section. The variation of quantum effect on the momentum transport collision due to the change of thermal energy and de Broglie wavelength is also discussed.

Spin-Forbidden Reactions: Adiabatic Transition States Using Spin-Orbit Coupled Density Functional Theory.

PubMed

Gaggioli, Carlo Alberto; Belpassi, Leonardo; Tarantelli, Francesco; Harvey, Jeremy N; Belanzoni, Paola

2018-04-06

A spin-forbidden chemical reaction involves a change in the total electronic spin state from reactants to products. The mechanistic study is challenging because such a reaction does not occur on a single diabatic potential energy surface (PES), but rather on two (or multiple) spin diabatic PESs. One possible approach is to calculate the so-called "minimum energy crossing point" (MECP) between the diabatic PESs, which however is not a stationary point. Inclusion of spin-orbit coupling between spin states (SOC approach) allows the reaction to occur on a single adiabatic PES, in which a transition state (TS SOC) as well as activation free energy can be calculated. This Concept article summarizes a previously published application in which, for the first time, the SOC effects, using spin-orbit ZORA Hamiltonian within density functional theory (DFT) framework, are included and account for the mechanism of a spin-forbidden reaction in gold chemistry. The merits of the MECP and TS SOC approaches and the accuracy of the results are compared, considering both our recent calculations on molecular oxygen addition to gold(I)-hydride complexes and new calculations for the prototype spin-forbidden N 2 O and N 2 Se dissociation reactions. © 2018 Wiley-VCH Verlag GmbH & Co. KGaA, Weinheim.

Epilepsy and astrocyte energy metabolism.

PubMed

Boison, Detlev; Steinhäuser, Christian

2018-06-01

Epilepsy is a complex neurological syndrome characterized by neuronal hyperexcitability and sudden, synchronized electrical discharges that can manifest as seizures. It is now increasingly recognized that impaired astrocyte function and energy homeostasis play key roles in the pathogenesis of epilepsy. Excessive neuronal discharges can only happen, if adequate energy sources are made available to neurons. Conversely, energy depletion during seizures is an endogenous mechanism of seizure termination. Astrocytes control neuronal energy homeostasis through neurometabolic coupling. In this review, we will discuss how astrocyte dysfunction in epilepsy leads to distortion of key metabolic and biochemical mechanisms. Dysfunctional glutamate metabolism in astrocytes can directly contribute to neuronal hyperexcitability. Closure of astrocyte intercellular gap junction coupling as observed early during epileptogenesis limits activity-dependent trafficking of energy metabolites, but also impairs clearance of the extracellular space from accumulation of K + and glutamate. Dysfunctional astrocytes also increase the metabolism of adenosine, a metabolic product of ATP degradation that broadly inhibits energy-consuming processes as an evolutionary adaptation to conserve energy. Due to the critical role of astroglial energy homeostasis in the control of neuronal excitability, metabolic therapeutic approaches that prevent the utilization of glucose might represent a potent antiepileptic strategy. In particular, high fat low carbohydrate "ketogenic diets" as well as inhibitors of glycolysis and lactate metabolism are of growing interest for the therapy of epilepsy. © 2017 Wiley Periodicals, Inc.

DOE Office of Scientific and Technical Information (OSTI.GOV)

den Hartog, S.; Kapteyn, C.; van Wees, B.

We have investigated transport in a cross-shaped two-dimensional electron gas with superconducting electrodes coupled to two opposite arms. Multiterminal resistances, measured as a function of the superconducting phase difference and the magnetic flux, are analyzed in terms of an extended Landauer-B{umlt u}ttiker transport formalism. We show that extended reciprocity relations hold. Correlations between transport coefficients are obtained from, e.g., (negative) three-terminal and nonlocal resistances. Energy spectroscopy reveals a reentrant behavior of the transport coefficients around the Thouless energy. {copyright} {ital 1996 The American Physical Society.}

Comparative study of the dissociation energies of Ni2 and Ni2(+)

NASA Technical Reports Server (NTRS)

Bauschlicher, Charles W., Jr.; Partridge, Harry; Langhoff, Stephen R.

1992-01-01

Computations at the internally contracted averaged coupled-pair-functional level of theory yield a dissociation energy (Do) for Ni2(+) that is 0.17 eV larger than that of Ni2. This finding is consistent with the collision-induced dissociation experiments of Lian, Su, and Armentrout, but rules out the results from the resonant two-photon dissociation experiments of Lessen and Brucat, which predict that the Do value of Ni2(+) is about 1 eV larger than that of Ni2.

Mobility gap and quantum transport in a functionalized graphene bilayer.

PubMed

Missaoui, Ahmed; Khabthani, Jouda Jemaa; Jaidane, Nejm-Eddine; Mayou, Didier; Trambly de Laissardière, Guy

2018-05-16

In a Bernal graphene bilayer, carbon atoms belong to two inequivalent sublattices A and B, with atoms that are coupled to the other layer by [Formula: see text] bonds belonging to sublattice A and the other atoms belonging to sublattice B. We analyze the density of states and the conductivity of Bernal graphene bilayers when atoms of sublattice A or B only are randomly functionalized. We find that for a selective functionalization on sublattice B only, a mobility gap of the order of 0.5 eV is formed close to the Dirac energy at concentration of adatoms [Formula: see text]. In addition, at some other energies conductivity presents anomalous behaviors. We show that these properties are related to the bipartite structure of the graphene layer.

Quantum Drude friction for time-dependent density functional theory

NASA Astrophysics Data System (ADS)

Neuhauser, Daniel; Lopata, Kenneth

2008-10-01

Friction is a desired property in quantum dynamics as it allows for localization, prevents backscattering, and is essential in the description of multistage transfer. Practical approaches for friction generally involve memory functionals or interactions with system baths. Here, we start by requiring that a friction term will always reduce the energy of the system; we show that this is automatically true once the Hamiltonian is augmented by a term of the form ∫a(q ;n0)[∂j(q,t)/∂t]ṡJ(q)dq, which includes the current operator times the derivative of its expectation value with respect to time, times a local coefficient; the local coefficient will be fitted to experiment, to more sophisticated theories of electron-electron interaction and interaction with nuclear vibrations and the nuclear background, or alternately, will be artificially constructed to prevent backscattering of energy. We relate this term to previous results and to optimal control studies, and generalize it to further operators, i.e., any operator of the form ∫a(q ;n0)[∂c(q,t)/∂t]ṡC(q)dq (or a discrete sum) will yield friction. Simulations of a small jellium cluster, both in the linear and highly nonlinear excitation regime, demonstrate that the friction always reduces energy. The energy damping is essentially double exponential; the long-time decay is almost an order of magnitude slower than the rapid short-time decay. The friction term stabilizes the propagation (split-operator propagator here), therefore increasing the time-step needed for convergence, i.e., reducing the overall computational cost. The local friction also allows the simulation of a metal cluster in a uniform jellium as the energy loss in the excitation due to the underlying corrugation is accounted for by the friction. We also relate the friction to models of coupling to damped harmonic oscillators, which can be used for a more sophisticated description of the coupling, and to memory functionals. Our results open the way to very simple finite grid description of scattering and multistage conductance using time-dependent density functional theory away from the linear regime, just as absorbing potentials and self-energies are useful for noninteracting systems and leads.

Parity breaking signatures from a Chern-Simons coupling during inflation: the case of non-Gaussian gravitational waves

NASA Astrophysics Data System (ADS)

Bartolo, Nicola; Orlando, Giorgio

2017-07-01

Considering high-energy modifications of Einstein gravity during inflation is an interesting issue. We can constrain the strength of the new gravitational terms through observations of inflationary imprints in the actual universe. In this paper we analyze the effects on slow-roll models due to a Chern-Simons term coupled to the inflaton field through a generic coupling function f(phi). A well known result is the polarization of primordial gravitational waves (PGW) into left and right eigenstates, as a consequence of parity breaking. In such a scenario the modifications to the power spectrum of PGW are suppressed under the conditions that allow to avoid the production of ghost gravitons at a certain energy scale, the so-called Chern-Simons mass MCS. In general it has been recently pointed out that there is very little hope to efficiently constrain chirality of PGW on the basis solely of two-point statistics from future CMB data, even in the most optimistic cases. Thus we search if significant parity breaking signatures can arise at least in the bispectrum statistics. We find that the tensor-tensor-scalar bispectra langle γ γ ζ rangle for each polarization state are the only ones that are not suppressed. Their amplitude, setting the level of parity breaking during inflation, is proportional to the second derivative of the coupling function f(phi) and they turn out to be maximum in the squeezed limit. We comment on the squeezed-limit consistency relation arising in the case of chiral gravitational waves, and on possible observables to constrain these signatures.

Structure and decays of nuclear three-body systems: The Gamow coupled-channel method in Jacobi coordinates

NASA Astrophysics Data System (ADS)

Wang, S. M.; Michel, N.; Nazarewicz, W.; Xu, F. R.

2017-10-01

Background: Weakly bound and unbound nuclear states appearing around particle thresholds are prototypical open quantum systems. Theories of such states must take into account configuration mixing effects in the presence of strong coupling to the particle continuum space. Purpose: To describe structure and decays of three-body systems, we developed a Gamow coupled-channel (GCC) approach in Jacobi coordinates by employing the complex-momentum formalism. We benchmarked the complex-energy Gamow shell model (GSM) against the new framework. Methods: The GCC formalism is expressed in Jacobi coordinates, so that the center-of-mass motion is automatically eliminated. To solve the coupled-channel equations, we use hyperspherical harmonics to describe the angular wave functions while the radial wave functions are expanded in the Berggren ensemble, which includes bound, scattering, and Gamow states. Results: We show that the GCC method is both accurate and robust. Its results for energies, decay widths, and nucleon-nucleon angular correlations are in good agreement with the GSM results. Conclusions: We have demonstrated that a three-body GSM formalism explicitly constructed in the cluster-orbital shell model coordinates provides results similar to those with a GCC framework expressed in Jacobi coordinates, provided that a large configuration space is employed. Our calculations for A =6 systems and 26O show that nucleon-nucleon angular correlations are sensitive to the valence-neutron interaction. The new GCC technique has many attractive features when applied to bound and unbound states of three-body systems: it is precise, is efficient, and can be extended by introducing a microscopic model of the core.

Free-energy analysis of the electron-density fluctuation in the quantum-mechanical/molecular-mechanical simulation combined with the theory of energy representation.

PubMed

Matubayasi, Nobuyuki; Takahashi, Hideaki

2012-01-28

The relationship is investigated for QM/MM (quantum-mechanical/molecular-mechanical) systems between the fluctuations of the electronic state of the QM subsystem and of the solvation effect due to the QM-MM interaction. The free-energy change due to the electron-density fluctuation around its average is highlighted, and is evaluated through an approximate functional formulated in terms of distribution functions of the many-body coupling (pairwise non-additive) part of the QM-MM interaction energy. A set of QM/MM simulations are conducted in MM water solvent for QM water solute in ambient and supercritical conditions and for QM glycine solute in the neutral and zwitterionic forms. The variation of the electronic distortion energy of the QM solute in the course of QM/MM simulation is then shown to be compensated by the corresponding variation of the free energy of solvation. The solvation free energy conditioned by the electronic distortion energy is further analyzed with its components. It is found that the many-body contribution is essentially equal between the free energy and the average sum of solute-solvent interaction energy. © 2012 American Institute of Physics

Coupling strength assumption in statistical energy analysis

PubMed Central

Lafont, T.; Totaro, N.

2017-01-01

This paper is a discussion of the hypothesis of weak coupling in statistical energy analysis (SEA). The examples of coupled oscillators and statistical ensembles of coupled plates excited by broadband random forces are discussed. In each case, a reference calculation is compared with the SEA calculation. First, it is shown that the main SEA relation, the coupling power proportionality, is always valid for two oscillators irrespective of the coupling strength. But the case of three subsystems, consisting of oscillators or ensembles of plates, indicates that the coupling power proportionality fails when the coupling is strong. Strong coupling leads to non-zero indirect coupling loss factors and, sometimes, even to a reversal of the energy flow direction from low to high vibrational temperature. PMID:28484335

Coupled Climate-Economy-Biosphere (CoCEB) model - Part 1: Abatement share and investment in low-carbon technologies

NASA Astrophysics Data System (ADS)

Ogutu, K. B. Z.; D'Andrea, F.; Ghil, M.; Nyandwi, C.; Manene, M. M.; Muthama, J. N.

2015-04-01

The Coupled Climate-Economy-Biosphere (CoCEB) model described herein takes an integrated assessment approach to simulating global change. By using an endogenous economic growth module with physical and human capital accumulation, this paper considers the sustainability of economic growth, as economic activity intensifies greenhouse gas emissions that in turn cause economic damage due to climate change. Different types of fossil fuels and different technologies produce different volumes of carbon dioxide in combustion. The shares of different fuels and their future evolution are not known. We assume that the dynamics of hydrocarbon-based energy share and their replacement with renewable energy sources in the global energy balance can be modeled into the 21st century by use of logistic functions. Various climate change mitigation policy measures are considered. While many integrated assessment models treat abatement costs merely as an unproductive loss of income, we consider abatement activities also as an investment in overall energy efficiency of the economy and decrease of overall carbon intensity of the energy system. The paper shows that these efforts help to reduce the volume of industrial carbon dioxide emissions, lower temperature deviations, and lead to positive effects in economic growth.

Interaction between G Protein-Coupled Receptor 143 and Tyrosinase: Implications for Understanding Ocular Albinism Type 1.

PubMed

De Filippo, Elisabetta; Schiedel, Anke C; Manga, Prashiela

2017-02-01

Developmental eye defects in X-linked ocular albinism type 1 are caused by G-protein coupled receptor 143 (GPR143) mutations. Mutations result in dysfunctional melanosome biogenesis and macromelanosome formation in pigment cells, including melanocytes and retinal pigment epithelium. GPR143, primarily expressed in pigment cells, localizes exclusively to endolysosomal and melanosomal membranes unlike most G protein-coupled receptors, which localize to the plasma membrane. There is some debate regarding GPR143 function and elucidating the role of this receptor may be instrumental for understanding neurogenesis during eye development and for devising therapies for ocular albinism type I. Many G protein-coupled receptors require association with other proteins to function. These G protein-coupled receptor-interacting proteins also facilitate fine-tuning of receptor activity and tissue specificity. We therefore investigated potential GPR143 interaction partners, with a focus on the melanogenic enzyme tyrosinase. GPR143 coimmunoprecipitated with tyrosinase, while confocal microscopy demonstrated colocalization of the proteins. Furthermore, tyrosinase localized to the plasma membrane when coexpressed with a GPR143 trafficking mutant. The physical interaction between the proteins was confirmed using fluorescence resonance energy transfer. This interaction may be required in order for GPR143 to function as a monitor of melanosome maturation. Identifying tyrosinase as a potential GPR143 binding protein opens new avenues for investigating the mechanisms that regulate pigmentation and neurogenesis. Copyright © 2016 The Authors. Published by Elsevier Inc. All rights reserved.

Black-hole solutions with scalar hair in Einstein-scalar-Gauss-Bonnet theories

NASA Astrophysics Data System (ADS)

Antoniou, G.; Bakopoulos, A.; Kanti, P.

2018-04-01

In the context of the Einstein-scalar-Gauss-Bonnet theory, with a general coupling function between the scalar field and the quadratic Gauss-Bonnet term, we investigate the existence of regular black-hole solutions with scalar hair. Based on a previous theoretical analysis, which studied the evasion of the old and novel no-hair theorems, we consider a variety of forms for the coupling function (exponential, even and odd polynomial, inverse polynomial, and logarithmic) that, in conjunction with the profile of the scalar field, satisfy a basic constraint. Our numerical analysis then always leads to families of regular, asymptotically flat black-hole solutions with nontrivial scalar hair. The solution for the scalar field and the profile of the corresponding energy-momentum tensor, depending on the value of the coupling constant, may exhibit a nonmonotonic behavior, an unusual feature that highlights the limitations of the existing no-hair theorems. We also determine and study in detail the scalar charge, horizon area, and entropy of our solutions.

Photon echo spectroscopy reveals structure-dynamics relationships in carotenoids

NASA Astrophysics Data System (ADS)

Christensson, N.; Polivka, T.; Yartsev, A.; Pullerits, T.

2009-06-01

Based on simultaneous analysis of the frequency-resolved transient grating, peak shift, and echo width signals, we present a model for the third-order optical response of carotenoids including population dynamics and system-bath interactions. Our frequency-resolved photon echo experiments show that the model needs to incorporate the excited-state absorption from both the S2 and the S1 states. We apply our model to analyze the experimental results on astaxanthin and lycopene, aiming to elucidate the relation between structure and system-bath interactions. Our analysis allows us to relate structural motifs to changes in the energy-gap correlation functions. We find that the terminal rings of astaxanthin lead to increased coupling between slow molecular motions and the electronic transition. We also find evidence for stronger coupling to higher frequency overdamped modes in astaxanthin, pointing to the importance of the functional groups in providing coupling to fluctuations influencing the dynamics in the passage through the conical intersection governing the S2-S1 relaxation.

Phonon-assisted damping of plasmons in three- and two-dimensional metals

NASA Astrophysics Data System (ADS)

Caruso, Fabio; Novko, Dino; Draxl, Claudia

2018-05-01

We investigate the effects of crystal lattice vibrations on the dispersion of plasmons. The loss function of the homogeneous electron gas (HEG) in two and three dimensions is evaluated numerically in the presence of electronic coupling to an optical phonon mode. Our calculations are based on many-body perturbation theory for the dielectric function as formulated by the Hedin-Baym equations in the Fan-Migdal approximation. The coupling to phonons broadens the spectral signatures of plasmons in the electron-energy loss spectrum (EELS) and it induces the decay of plasmons on timescales shorter than 1 ps. Our results further reveal the formation of a kink in the plasmon dispersion of the two-dimensional HEG, which marks the onset of plasmon-phonon scattering. Overall, these features constitute a fingerprint of plasmon-phonon coupling in EELS of simple metals. It is shown that these effects may be accounted for by resorting to a simplified treatment of the electron-phonon interaction which is amenable to first-principles calculations.

bcc-to-hcp transformation pathways for iron versus hydrostatic pressure: Coupled shuffle and shear modes

NASA Astrophysics Data System (ADS)

Liu, J. B.; Johnson, D. D.

2009-04-01

Using density-functional theory, we calculate the potential-energy surface (PES), minimum-energy pathway (MEP), and transition state (TS) versus hydrostatic pressure σhyd for the reconstructive transformation in Fe from body-centered cubic (bcc) to hexagonal closed-packed (hcp). At fixed σhyd , the PES is described by coupled shear (γ) and shuffle (η) modes and is determined from structurally minimized hcp-bcc energy differences at a set of (η,γ) . We fit the PES using symmetry-adapted polynomials, permitting the MEP to be found analytically. The MEP is continuous and fully explains the transformation and its associated magnetization and volume discontinuity at TS. We show that σhyd (while not able to induce shear) dramatically alters the MEP to drive reconstruction by a shuffle-only mode at ≤30GPa , as observed. Finally, we relate our polynomial-based results to Landau and nudge-elastic-band approaches and show they yield incorrect MEP in general.

DOE Office of Scientific and Technical Information (OSTI.GOV)

Kirschner, Matthew S.; Ding, Wendu; Li, Yuxiu

In this study, we demonstrate that coherent acoustic phonons derived from plasmonic nanoparticles can modulate electronic interactions with proximal excitonic molecular species. A series of gold bipyramids with systematically varied aspect ratios and corresponding localized surface plasmon resonance energies, functionalized with a J-aggregated thiacarbocyanine dye molecule, produce two hybridized states that exhibit clear anti-crossing behavior with a Rabi splitting energy of 120 meV. In metal nanoparticles, photoexcitation generates coherent acoustic phonons that cause oscillations in the plasmon resonance energy. In the coupled system, these photo-generated oscillations alter the metal nanoparticle’s energetic contribution to the hybridized system and, as a result,more » change the coupling between the plasmon and exciton. We demonstrate that such modulations in the hybridization is consistent across a wide range of bipyramid ensembles. We also use Finite-Difference Time Domain calculations to develop a simple model describing this behavior. Lastly, such oscillatory plasmonic-excitonic nanomaterials (OPENs) offer a route to manipulate and dynamically-tune the interactions of plasmonic/excitonic systems and unlock a range of potential applications.« less

Chemisorption of hydrogen atoms and hydroxyl groups on stretched graphene: A coupled QM/QM study

NASA Astrophysics Data System (ADS)

Katin, Konstantin P.; Prudkovskiy, Vladimir S.; Maslov, Mikhail M.

2017-09-01

Using the density functional theory coupled with the nonorthogonal tight-binding model, we analyze the chemisorption of hydrogen atoms and hydroxyl groups on the unstrained and stretched graphene sheets. Drawback of finite cluster model of graphene for the chemisorption energy calculation in comparison with the QM/QM approach applied is discussed. It is shown that the chemisorption energy for the hydroxyl group is sufficiently lower than for hydrogen at stretching up to 7.5%. The simultaneous paired chemisorption of hydrogen and hydroxyl groups on the same hexagon has also been examined. Adsorption of two radicals in ortho and para positions is found to be more energetically favorable than those in meta position at any stretching considered. In addition the energy difference between adsorbent pairs in ortho and para positions decreases as the stretching rises. It could be concluded that the graphene stretching leads to the loss of preferred mutual arrangement of two radicals on its surface.

A Semiclassical Derivation of the QCD Coupling

NASA Technical Reports Server (NTRS)

Batchelor, David

2009-01-01

The measured value of the QCD coupling alpha(sub s) at the energy M(sub Zo), the variation of alpha(sub s) as a function of energy in QCD, and classical relativistic dynamics are used to investigate virtual pairs of quarks and antiquarks in vacuum fluctuations. For virtual pairs of bottom quarks and antiquarks, the pair lifetime in the classical model agrees with the lifetime from quantum mechanics to good approximation, and the action integral in the classical model agrees as well with the action that follows from the Uncertainty Principle. This suggests that the particles might have small de Broglie wavelengths and behave with well-localized pointlike dynamics. It also permits alpha(sub s) at the mass energy twice the bottom quark mass to be expressed as a simple fraction: 3/16. This is accurate to approximately 10%. The model in this paper predicts the measured value of alpha(sub s)(M(sub Zo)) to be 0.121, which is in agreement with recent measurements within statistical uncertainties.

Role of oxygen functional groups in reduced graphene oxide for lubrication

PubMed Central

Gupta, Bhavana; Kumar, Niranjan; Panda, Kalpataru; Kanan, Vigneshwaran; Joshi, Shailesh; Visoly-Fisher, Iris

2017-01-01

Functionalized and fully characterized graphene-based lubricant additives are potential 2D materials for energy-efficient tribological applications in machine elements, especially at macroscopic contacts. Two different reduced graphene oxide (rGO) derivatives, terminated by hydroxyl and epoxy-hydroxyl groups, were prepared and blended with two different molecular weights of polyethylene glycol (PEG) for tribological investigation. Epoxy-hydroxyl-terminated rGO dispersed in PEG showed significantly smaller values of the friction coefficient. In this condition, PEG chains intercalate between the functionalized graphene sheets, and shear can take place between the PEG and rGO sheets. However, the friction coefficient was unaffected when hydroxyl-terminated rGO was coupled with PEG. This can be explained by the strong coupling between graphene sheets through hydroxyl units, causing the interaction of PEG with the rGO to be non- effective for lubrication. On the other hand, antiwear properties of hydroxyl-terminated rGO were significantly enhanced compared to epoxy-hydroxyl functionalized rGO due to the integrity of graphene sheet clusters. PMID:28344337

Nonperturbative Quantum Physics from Low-Order Perturbation Theory.

PubMed

Mera, Héctor; Pedersen, Thomas G; Nikolić, Branislav K

2015-10-02

The Stark effect in hydrogen and the cubic anharmonic oscillator furnish examples of quantum systems where the perturbation results in a certain ionization probability by tunneling processes. Accordingly, the perturbed ground-state energy is shifted and broadened, thus acquiring an imaginary part which is considered to be a paradigm of nonperturbative behavior. Here we demonstrate how the low order coefficients of a divergent perturbation series can be used to obtain excellent approximations to both real and imaginary parts of the perturbed ground state eigenenergy. The key is to use analytic continuation functions with a built-in singularity structure within the complex plane of the coupling constant, which is tailored by means of Bender-Wu dispersion relations. In the examples discussed the analytic continuation functions are Gauss hypergeometric functions, which take as input fourth order perturbation theory and return excellent approximations to the complex perturbed eigenvalue. These functions are Borel consistent and dramatically outperform widely used Padé and Borel-Padé approaches, even for rather large values of the coupling constant.

Probabilistic models for capturing more physicochemical properties on protein-protein interface.

PubMed

Guo, Fei; Li, Shuai Cheng; Du, Pufeng; Wang, Lusheng

2014-06-23

Protein-protein interactions play a key role in a multitude of biological processes, such as signal transduction, de novo drug design, immune responses, and enzymatic activities. It is of great interest to understand how proteins interact with each other. The general approach is to explore all possible poses and identify near-native ones with the energy function. The key issue here is to design an effective energy function, based on various physicochemical properties. In this paper, we first identify two new features, the coupled dihedral angles on the interfaces and the geometrical information on π-π interactions. We study these two features through statistical methods: a mixture of bivariate von Mises distributions is used to model the correlation of the coupled dihedral angles, while a mixture of bivariate normal distributions is used to model the orientation of the aromatic rings on π-π interactions. Using 6438 complexes, we parametrize the joint distribution of each new feature. Then, we propose a novel method to construct the energy function for protein-protein interface prediction, which includes the new features as well as the existing energy items such as dDFIRE energy, side-chain energy, atom contact energy, and amino acid energy. Experiments show that our method outperforms the state-of-the-art methods, ZRANK and ClusPro. We use the CAPRI evaluation criteria, Irmsd value, and Fnat value. On Benchmark v4.0, our method has an average Irmsd value of 3.39 Å and Fnat value of 62%, which improves upon the average Irmsd value of 3.89 Å and Fnat value of 49% for ZRANK, and the average Irmsd value of 3.99 Å and Fnat value of 46% for ClusPro. On the CAPRI targets, our method has an average Irmsd value of 3.56 Å and Fnat value of 42%, which improves upon the average Irmsd value of 4.27 Å and Fnat value of 39% for ZRANK, the average Irmsd value of 5.15 Å and Fnat value of 30% for ClusPro.

DIFFUSED SOLUTE-SOLVENT INTERFACE WITH POISSON-BOLTZMANN ELECTROSTATICS: FREE-ENERGY VARIATION AND SHARP-INTERFACE LIMIT.

PubMed

Li, B O; Liu, Yuan

A phase-field free-energy functional for the solvation of charged molecules (e.g., proteins) in aqueous solvent (i.e., water or salted water) is constructed. The functional consists of the solute volumetric and solute-solvent interfacial energies, the solute-solvent van der Waals interaction energy, and the continuum electrostatic free energy described by the Poisson-Boltzmann theory. All these are expressed in terms of phase fields that, for low free-energy conformations, are close to one value in the solute phase and another in the solvent phase. A key property of the model is that the phase-field interpolation of dielectric coefficient has the vanishing derivative at both solute and solvent phases. The first variation of such an effective free-energy functional is derived. Matched asymptotic analysis is carried out for the resulting relaxation dynamics of the diffused solute-solvent interface. It is shown that the sharp-interface limit is exactly the variational implicit-solvent model that has successfully captured capillary evaporation in hydrophobic confinement and corresponding multiple equilibrium states of underlying biomolecular systems as found in experiment and molecular dynamics simulations. Our phase-field approach and analysis can be used to possibly couple the description of interfacial fluctuations for efficient numerical computations of biomolecular interactions.

Propulsion system for a motor vehicle using a bidirectional energy converter

DOEpatents

Tamor, Michael Alan; Gale, Allan Roy

1999-01-01

A motor vehicle propulsion system includes an electrical energy source and a traction motor coupled to receive electrical energy from the electrical energy source. The system also has a first bus provided electrical energy by the electrical energy source and a second bus of relatively lower voltage than the first bus. In addition, the system includes an electrically-driven source of reaction gas for the electrical energy source, the source of reaction gas coupled to receive electrical energy from the first bus. Also, the system has an electrical storage device coupled to the second bus for storing electrical energy at the lower voltage. The system also includes a bidirectional energy converter coupled to convert electrical energy from the first bus to the second bus and from the second bus to the first bus.

Application of Density Functional Theory to Systems Containing Metal Atoms

NASA Technical Reports Server (NTRS)

Bauschlicher, Charles W., Jr.; Arnold, James O. (Technical Monitor)

1997-01-01

The accuracy of density functional theory (DFT) for problems involving metal atoms is considered. The DFT results are compared with experiment as well as results obtained using the coupled cluster approach. The comparisons include geometries, frequencies, and bond energies. The systems considered include MO2, M(OH)+(sub n), MNO+, and MCO+(sub 2). The DFT works well for frequencies and geometries, even in cases with symmetry breaking; however, some examples have been found where the symmetry breaking is quite severe and the DFT methods do not work well. The calculation of bond energies is more difficult and examples of the successes as well as failures of DFT will be given.

Correlated electron-nuclear dynamics with conditional wave functions.

PubMed

Albareda, Guillermo; Appel, Heiko; Franco, Ignacio; Abedi, Ali; Rubio, Angel

2014-08-22

The molecular Schrödinger equation is rewritten in terms of nonunitary equations of motion for the nuclei (or electrons) that depend parametrically on the configuration of an ensemble of generally defined electronic (or nuclear) trajectories. This scheme is exact and does not rely on the tracing out of degrees of freedom. Hence, the use of trajectory-based statistical techniques can be exploited to circumvent the calculation of the computationally demanding Born-Oppenheimer potential-energy surfaces and nonadiabatic coupling elements. The concept of the potential-energy surface is restored by establishing a formal connection with the exact factorization of the full wave function. This connection is used to gain insight from a simplified form of the exact propagation scheme.

IRAS observations of the Rho Ophiuchi infrared cluster - Spectral energy distributions and luminosity function

NASA Technical Reports Server (NTRS)

Wilking, Bruce A.; Lada, Charles J.; Young, Eric T.

1989-01-01

High-sensitivity IRAS coadded survey data, coupled with new high-sensitivity near-IR observations, are used to investigate the nature of embedded objects over an 4.3-sq-pc area comprising the central star-forming cloud of the Ophiuchi molecular complex; the area encompasses the central cloud of the Rho Ophiuchi complex and includes the core region. Seventy-eight members of the embedded cluster were identified; spectral energy distributions were constructed for 53 objects and were compared with theoretical models to gain insight into their evolutionary status. Bolometric luminosities could be estimated for nearly all of the association members, leading to a revised luminosity function for this dust-embedded cluster.

Fresh insight to functioning of selected enzymes of the nitrogen cycle.

PubMed

Eady, Robert R; Antonyuk, Svetlana V; Hasnain, S Samar

2016-04-01

The global nitrogen cycle is the process in which different forms of environmental N are interconverted by microorganisms either for assimilation into biomass or in respiratory energy-generating pathways. This short review highlights developments over the last 5 years in our understanding of functionality of nitrogenase, Cu-nitrite reductase, NO reductase and N2O reductase, complex metalloenzymes that catalyze electron/proton-coupled substrate reduction reactions. Copyright © 2016 Elsevier Ltd. All rights reserved.

Creatine kinase and mitochondrial respiration in hearts of trout, cod and freshwater turtle.

PubMed

Birkedal, R; Gesser, H

2003-08-01

The importance of the creatine kinase system in the cardiac muscle of ectothermic vertebrates is unclear. Mammalian cardiac muscle seems to be structurally organized in a manner that compartmentalizes the intracellular environment as evidenced by the substantially higher mitochondrial apparent Km for ADP in skinned fibres compared to isolated mitochondria. A mitochondrial fraction of creatine kinase is functionally coupled to the mitochondrial respiration, and the transport of phosphocreatine and creatine as energy equivalents of ATP and ADP, respectively, increases the mitochondrial apparent ADP affinity, i.e. lowers the Km. This function of creatine kinase seems to be absent in hearts of frog species. To find out whether this applies to hearts of ectothermic vertebrate species in general, we investigated the effect of creatine on the mitochondrial respiration of saponin-skinned fibres from the ventricle of rainbow trout, Atlantic cod and freshwater turtle. For all three species, the apparent Km for ADP appeared to be substantially higher than for isolated mitochondria. Creatine lowered this Km in trout and turtle, thus indicating a functional coupling between mitochondrial creatine kinase and respiration. However, creatine had no effect on Km in cod ventricle. In conclusion, the creatine kinase-system in trout and turtle hearts seems to fulfil the same functions as in the mammalian heart, i.e. facilitating energy transport and communication between cellular compartments. In cod heart, however, this does not seem to be the case.

Combining symmetry collective states with coupled-cluster theory: Lessons from the Agassi model Hamiltonian

NASA Astrophysics Data System (ADS)

Hermes, Matthew R.; Dukelsky, Jorge; Scuseria, Gustavo E.

2017-06-01

The failures of single-reference coupled-cluster theory for strongly correlated many-body systems is flagged at the mean-field level by the spontaneous breaking of one or more physical symmetries of the Hamiltonian. Restoring the symmetry of the mean-field determinant by projection reveals that coupled-cluster theory fails because it factorizes high-order excitation amplitudes incorrectly. However, symmetry-projected mean-field wave functions do not account sufficiently for dynamic (or weak) correlation. Here we pursue a merger of symmetry projection and coupled-cluster theory, following previous work along these lines that utilized the simple Lipkin model system as a test bed [J. Chem. Phys. 146, 054110 (2017), 10.1063/1.4974989]. We generalize the concept of a symmetry-projected mean-field wave function to the concept of a symmetry projected state, in which the factorization of high-order excitation amplitudes in terms of low-order ones is guided by symmetry projection and is not exponential, and combine them with coupled-cluster theory in order to model the ground state of the Agassi Hamiltonian. This model has two separate channels of correlation and two separate physical symmetries which are broken under strong correlation. We show how the combination of symmetry collective states and coupled-cluster theory is effective in obtaining correlation energies and order parameters of the Agassi model throughout its phase diagram.

Direct coupled-channels deperturbation analysis of the A{sup 1}Σ{sup +} ∼ b{sup 3}Π complex in LiCs with experimental accuracy

DOE Office of Scientific and Technical Information (OSTI.GOV)

Kowalczyk, P., E-mail: Pawel.Kowalczyk@fuw.edu.pl; Jastrzebski, W.; Szczepkowski, J.

2015-06-21

We have carried out the direct deperturbation analysis of about 780 rovibronic term values of the strongly spin-orbit (SO) coupled A{sup 1}Σ{sup +} and b{sup 3}Π states of the {sup 7}Li{sup 133}Cs molecule recorded by polarization labelling spectroscopy technique. The explicit A{sup 1}Σ{sup +} ∼ b{sup 3}Π{sub Ω=0,1,2} coupled-channels treatment allowed us to reproduce 95% experimental term values with a standard deviation of 0.05 cm{sup −1} which is close to the accuracy of the present experiment. The initial potential energy curves (PECs) of the mutually perturbed states and SO matrix elements were ab initio evaluated in the basis of themore » spin-averaged wave functions. The empirically refined PECs and SO functions, along with the theoretical transition dipole moments, were used to predict energy and radiative properties of the A ∼ b complex for low J levels of both {sup 7}Li{sup 133}Cs and {sup 6}Li{sup 133}Cs isotopologues. The reasonable candidates for the stimulated Raman transitions between initial Feshbach resonance states, the mixed levels of the A ∼ b complex, and absolute ground X{sup 1}Σ{sup +} (v = 0 and J = 0) state were identified.« less

Development and testing of a compartmentalized reaction network model for redox zones in contaminated aquifers

USGS Publications Warehouse

Abrams , Robert H.; Loague, Keith; Kent, Douglas B.

1998-01-01

The work reported here is the first part of a larger effort focused on efficient numerical simulation of redox zone development in contaminated aquifers. The sequential use of various electron acceptors, which is governed by the energy yield of each reaction, gives rise to redox zones. The large difference in energy yields between the various redox reactions leads to systems of equations that are extremely ill-conditioned. These equations are very difficult to solve, especially in the context of coupled fluid flow, solute transport, and geochemical simulations. We have developed a general, rational method to solve such systems where we focus on the dominant reactions, compartmentalizing them in a manner that is analogous to the redox zones that are often observed in the field. The compartmentalized approach allows us to easily solve a complex geochemical system as a function of time and energy yield, laying the foundation for our ongoing work in which we couple the reaction network, for the development of redox zones, to a model of subsurface fluid flow and solute transport. Our method (1) solves the numerical system without evoking a redox parameter, (2) improves the numerical stability of redox systems by choosing which compartment and thus which reaction network to use based upon the concentration ratios of key constituents, (3) simulates the development of redox zones as a function of time without the use of inhibition factors or switching functions, and (4) can reduce the number of transport equations that need to be solved in space and time. We show through the use of various model performance evaluation statistics that the appropriate compartment choice under different geochemical conditions leads to numerical solutions without significant error. The compartmentalized approach described here facilitates the next phase of this effort where we couple the redox zone reaction network to models of fluid flow and solute transport.

Microscopic modeling of gas-surface scattering: II. Application to argon atom adsorption on a platinum (111) surface

NASA Astrophysics Data System (ADS)

Filinov, A.; Bonitz, M.; Loffhagen, D.

2018-06-01

A new combination of first principle molecular dynamics (MD) simulations with a rate equation model presented in the preceding paper (paper I) is applied to analyze in detail the scattering of argon atoms from a platinum (111) surface. The combined model is based on a classification of all atom trajectories according to their energies into trapped, quasi-trapped and scattering states. The number of particles in each of the three classes obeys coupled rate equations. The coefficients in the rate equations are the transition probabilities between these states which are obtained from MD simulations. While these rates are generally time-dependent, after a characteristic time scale t E of several tens of picoseconds they become stationary allowing for a rather simple analysis. Here, we investigate this time scale by analyzing in detail the temporal evolution of the energy distribution functions of the adsorbate atoms. We separately study the energy loss distribution function of the atoms and the distribution function of in-plane and perpendicular energy components. Further, we compute the sticking probability of argon atoms as a function of incident energy, angle and lattice temperature. Our model is important for plasma-surface modeling as it allows to extend accurate simulations to longer time scales.

Benchmark CCSD(T) and DFT study of binding energies in Be7 - 12: in search of reliable DFT functional for beryllium clusters

NASA Astrophysics Data System (ADS)

Labanc, Daniel; Šulka, Martin; Pitoňák, Michal; Černušák, Ivan; Urban, Miroslav; Neogrády, Pavel

2018-05-01

We present a computational study of the stability of small homonuclear beryllium clusters Be7 - 12 in singlet electronic states. Our predictions are based on highly correlated CCSD(T) coupled cluster calculations. Basis set convergence towards the complete basis set limit as well as the role of the 1s core electron correlation are carefully examined. Our CCSD(T) data for binding energies of Be7 - 12 clusters serve as a benchmark for performance assessment of several density functional theory (DFT) methods frequently used in beryllium cluster chemistry. We observe that, from Be10 clusters on, the deviation from CCSD(T) benchmarks is stable with respect to size, and fluctuating within 0.02 eV error bar for most examined functionals. This opens up the possibility of scaling the DFT binding energies for large Be clusters using CCSD(T) benchmark values for smaller clusters. We also tried to find analogies between the performance of DFT functionals for Be clusters and for the valence-isoelectronic Mg clusters investigated recently in Truhlar's group. We conclude that it is difficult to find DFT functionals that perform reasonably well for both beryllium and magnesium clusters. Out of 12 functionals examined, only the M06-2X functional gives reasonably accurate and balanced binding energies for both Be and Mg clusters.

Solar wind-magnetosphere coupling during intense magnetic storms (1978-1979)

NASA Technical Reports Server (NTRS)

Gonzalez, Walter D.; Gonzalez, Alicia L. C.; Tsurutani, Bruce T.; Smith, Edward J.; Tang, Frances

1989-01-01

The solar wind-magnetosphere coupling problem during intense magnetic storms was investigated for ten intense magnetic storm events occurring between August 16, 1978 to December 28, 1979. Particular attention was given to the dependence of the ring current energization on the ISEE-measured solar-wind parameters and the evolution of the ring current during the main phase of the intense storms. Several coupling functions were tested as energy input, and several sets of the ring current decay time-constant were searched for the best correlation with the Dst response. Results indicate that a large-scale magnetopause reconnection operates during an intense storm event and that the solar wind ram pressure plays an important role in the energization of the ring current.

Amplified fermion production from overpopulated Bose fields

NASA Astrophysics Data System (ADS)

Berges, J.; Gelfand, D.; Sexty, D.

2014-01-01

We study the real-time dynamics of fermions coupled to scalar fields in a linear sigma model, which is often employed in the context of preheating after inflation or as a low-energy effective model for quantum chromodynamics. We find a dramatic amplification of fermion production in the presence of highly occupied bosonic quanta for weak as well as strong effective couplings. For this we consider the range of validity of different methods: lattice simulations with male/female fermions, the mode functions approach and the quantum 2PI effective action with its associated kinetic theory. For strongly coupled fermions we find a rapid approach to a Fermi-Dirac distribution with time-dependent temperature and chemical potential parameters, while the bosons are still far from equilibrium.

Investigating the trade-offs of microwave susceptors in energetic composites: Microwave heating versus combustion performance

NASA Astrophysics Data System (ADS)

Crane, C. A.; Pantoya, M. L.; Weeks, B. L.

2014-03-01

Recently, microwave technology has been used to ignite energetic materials when studies showed that metal powders readily absorb microwave energy. This study investigates adding a graphite susceptor to an energetic composite consisting of aluminum (Al) and iron (III) oxide (Fe2O3) and examines microwave coupling to the sample. In a companion study, the combustion of this thermite as a function of susceptor concentration was also studied to evaluate the trade-off between enhancing microwave coupling and flame propagation speed. Results show that graphite enhances microwave coupling up to 10% by mass concentration but reduces heating at higher percentages that exceed a percolation threshold. As susceptor concentrations increased greater than one mass percent, the flame propagation speed correspondingly decreased.

Wigner distribution functions for complex dynamical systems: the emergence of the Wigner-Boltzmann equation.

PubMed

Sels, Dries; Brosens, Fons

2013-10-01

The equation of motion for the reduced Wigner function of a system coupled to an external quantum system is presented for the specific case when the external quantum system can be modeled as a set of harmonic oscillators. The result is derived from the Wigner function formulation of the Feynman-Vernon influence functional theory. It is shown how the true self-energy for the equation of motion is connected with the influence functional for the path integral. Explicit expressions are derived in terms of the bare Wigner propagator. Finally, we show under which approximations the resulting equation of motion reduces to the Wigner-Boltzmann equation.

Two Dimensional Symmetric Correlation Functions of the S Operator and Two Dimensional Fourier Transforms: Considering the Line Coupling for P and R Lines of Linear Molecules

NASA Technical Reports Server (NTRS)

Ma, Q.; Boulet, C.; Tipping, R. H.

2014-01-01

The refinement of the Robert-Bonamy (RB) formalism by considering the line coupling for isotropic Raman Q lines of linear molecules developed in our previous study [Q. Ma, C. Boulet, and R. H. Tipping, J. Chem. Phys. 139, 034305 (2013)] has been extended to infrared P and R lines. In these calculations, the main task is to derive diagonal and off-diagonal matrix elements of the Liouville operator iS1 - S2 introduced in the formalism. When one considers the line coupling for isotropic Raman Q lines where their initial and final rotational quantum numbers are identical, the derivations of off-diagonal elements do not require extra correlation functions of the ^S operator and their Fourier transforms except for those used in deriving diagonal elements. In contrast, the derivations for infrared P and R lines become more difficult because they require a lot of new correlation functions and their Fourier transforms. By introducing two dimensional correlation functions labeled by two tensor ranks and making variable changes to become even functions, the derivations only require the latters' two dimensional Fourier transforms evaluated at two modulation frequencies characterizing the averaged energy gap and the frequency detuning between the two coupled transitions. With the coordinate representation, it is easy to accurately derive these two dimensional correlation functions. Meanwhile, by using the sampling theory one is able to effectively evaluate their two dimensional Fourier transforms. Thus, the obstacles in considering the line coupling for P and R lines have been overcome. Numerical calculations have been carried out for the half-widths of both the isotropic Raman Q lines and the infrared P and R lines of C2H2 broadened by N2. In comparison with values derived from the RB formalism, new calculated values are significantly reduced and become closer to measurements.

Two dimensional symmetric correlation functions of the S-circumflex operator and two dimensional Fourier transforms: Considering the line coupling for P and R lines of linear molecules

DOE Office of Scientific and Technical Information (OSTI.GOV)

Ma, Q.; Boulet, C.; Tipping, R. H.

The refinement of the Robert-Bonamy (RB) formalism by considering the line coupling for isotropic Raman Q lines of linear molecules developed in our previous study [Q. Ma, C. Boulet, and R. H. Tipping, J. Chem. Phys. 139, 034305 (2013)] has been extended to infrared P and R lines. In these calculations, the main task is to derive diagonal and off-diagonal matrix elements of the Liouville operator iS{sub 1} − S{sub 2} introduced in the formalism. When one considers the line coupling for isotropic Raman Q lines where their initial and final rotational quantum numbers are identical, the derivations of off-diagonalmore » elements do not require extra correlation functions of the S-circumflex operator and their Fourier transforms except for those used in deriving diagonal elements. In contrast, the derivations for infrared P and R lines become more difficult because they require a lot of new correlation functions and their Fourier transforms. By introducing two dimensional correlation functions labeled by two tensor ranks and making variable changes to become even functions, the derivations only require the latters’ two dimensional Fourier transforms evaluated at two modulation frequencies characterizing the averaged energy gap and the frequency detuning between the two coupled transitions. With the coordinate representation, it is easy to accurately derive these two dimensional correlation functions. Meanwhile, by using the sampling theory one is able to effectively evaluate their two dimensional Fourier transforms. Thus, the obstacles in considering the line coupling for P and R lines have been overcome. Numerical calculations have been carried out for the half-widths of both the isotropic Raman Q lines and the infrared P and R lines of C{sub 2}H{sub 2} broadened by N{sub 2}. In comparison with values derived from the RB formalism, new calculated values are significantly reduced and become closer to measurements.« less

Structure and energetics of Cr(CO)6 and Cr(CO)5

NASA Technical Reports Server (NTRS)

Barnes, Leslie A.; Liu, Bowen; Lindh, Roland

1993-01-01

The geometric structures and energetics of Cr(CO)6 and Cr(CO)5 are determined at the modified coupled-pair functional, single and double excitation coupled-cluster (CCSD), and CCSD(T) levels of theory. For Cr(CO)6, the structure and force constants for the totally symmetric representation are in good agreement with experimental data once basis set constants are taken into account. In the largest basis set at the CCSD(T) level of theory, the total binding energy of CR(CO)6 is estimated at around 140 kcal/mol, or about 86 percent of the experimental value. In contrast, the first bond energy of Cr(CO)6 is very well described at the CCSD(T) level of theory, with the best estimated value of 38 kcal/mol being within the experimental uncertainty.

Energy-converting [NiFe] hydrogenases from archaea and extremophiles: ancestors of complex I.

PubMed

Hedderich, Reiner

2004-02-01

[NiFe] hydrogenases are well-characterized enzymes that have a key function in the H2 metabolism of various microorganisms. In the recent years a subfamily of [NiFe] hydrogenases with unique properties has been identified. The members of this family form multisubunit membrane-bound enzyme complexes composed of at least four hydrophilic and two integral membrane proteins. These six conserved subunits, which built the core of these hydrogenases, have closely related counterparts in energy-conserving NADH:quinone oxidoreductases (complex I). However, the reaction catalyzed by these hydrogenases differs significantly from the reaction catalyzed by complex I. For some of these hydrogenases the physiological role is to catalyze the reduction of H+ with electrons derived from reduced ferredoxins or poly-ferredoxins. This exergonic reaction is coupled to energy conservation by means of electron-transport phosphorylation. Other members of this hydrogenase family mainly function to provide the cell with reduced ferredoxin with H2 as electron donor in a reaction driven by reverse electron transport. As complex I these hydrogenases function as ion pumps and have therefore been designated as energy-converting [NiFe] hydrogenases.

Ammonia-water cation and ammonia dimer cation.

PubMed

Kim, Hahn; Lee, Han Myoung

2009-06-25

We have investigated the structure, interaction energy, electronic properties, and IR spectra of the ammonia-water cation (NH(3)H(2)O)(+) using density functional theory (DFT) and high-level ab initio theory. The ammonia-water cation has three minimum-energy structures of (a) H(2)NH(+)...OH(2), (b) H(3)N(+)...OH(2), and (c) H(3)NH(+)...OH. The lowest-energy structure is (a), followed by (c) and (b). The ammonia dimer cation has two minimum-energy structures [the lowest H(3)NH(+)...NH(2) structure and the second lowest (H(3)N...NH(3))(+) structure]. The minimum transition barrier for the interconversion between (a), (b), and (c) is approximately 6 kcal/mol. Most DFT calculations with various functionals, except a few cases, overstabilize the N...O and N...N binding, predicting different structures from Moller-Plesset second-order perturbation (MP2) theory and the most reliable complete basis set (CBS) limit of coupled cluster theory with single, double, and perturbative triple excitations [CCSD(T)]. Thus, the validity test of the DFT functionals for these ionized molecular systems would be of importance.

Method and apparatus for varying accelerator beam output energy

DOEpatents

Young, Lloyd M.

1998-01-01

A coupled cavity accelerator (CCA) accelerates a charged particle beam with rf energy from a rf source. An input accelerating cavity receives the charged particle beam and an output accelerating cavity outputs the charged particle beam at an increased energy. Intermediate accelerating cavities connect the input and the output accelerating cavities to accelerate the charged particle beam. A plurality of tunable coupling cavities are arranged so that each one of the tunable coupling cavities respectively connect an adjacent pair of the input, output, and intermediate accelerating cavities to transfer the rf energy along the accelerating cavities. An output tunable coupling cavity can be detuned to variably change the phase of the rf energy reflected from the output coupling cavity so that regions of the accelerator can be selectively turned off when one of the intermediate tunable coupling cavities is also detuned.

Nonperturbative Series Expansion of Green's Functions: The Anatomy of Resonant Inelastic X-Ray Scattering in the Doped Hubbard Model

NASA Astrophysics Data System (ADS)

Lu, Yi; Haverkort, Maurits W.

2017-12-01

We present a nonperturbative, divergence-free series expansion of Green's functions using effective operators. The method is especially suited for computing correlators of complex operators as a series of correlation functions of simpler forms. We apply the method to study low-energy excitations in resonant inelastic x-ray scattering (RIXS) in doped one- and two-dimensional single-band Hubbard models. The RIXS operator is expanded into polynomials of spin, density, and current operators weighted by fundamental x-ray spectral functions. These operators couple to different polarization channels resulting in simple selection rules. The incident photon energy dependent coefficients help to pinpoint main RIXS contributions from different degrees of freedom. We show in particular that, with parameters pertaining to cuprate superconductors, local spin excitation dominates the RIXS spectral weight over a wide doping range in the cross-polarization channel.

Resolution effects in the hybrid strong/weak coupling model

NASA Astrophysics Data System (ADS)

Hulcher, Zachary; Pablos, Daniel; Rajagopal, Krishna

2018-03-01

Within the context of a hybrid strong/weak coupling model of jet quenching, we study the consequences of the fact that the plasma produced in a heavy ion collision cannot resolve the substructure of a collimated parton shower propagating through it with arbitrarily fine spatial resolution. We introduce a screening length parameter, L res, proportional to the inverse of the local temperature in the plasma, estimating a range for the value of the proportionality constant via comparing weakly coupled QCD calculations and holographic calculations appropriate in strongly coupled plasma. We then modify the hybrid model so that when a parton in a jet shower splits, its two offspring are initially treated as unresolved, and are only treated as two separate partons losing energy independently after they are separated by a distance L res. This modification delays the quenching of partons with intermediate energy, resulting in the survival of more hadrons in the final state with p T in the several GeV range. We analyze the consequences of different choices for the value of the resolution length, L res, and demonstrate that introducing a nonzero L res results in modifications to the jet shapes and jet fragmentations functions, as it makes it more probable for particles carrying a small fraction of the jet energy at larger angles from the jet axis to survive their passage through the quark-gluon plasma. These effects are, however, small in magnitude, something that we confirm via checking for effects on missing- p T observables.

Computational studies of metal-metal and metal-ligand interactions

NASA Technical Reports Server (NTRS)

Barnes, Leslie A.

1992-01-01

The geometric structure of Cr(CO)6 is optimized at the modified coupled-pair functional (MCPF), single and double excitation coupled-cluster (CCSD) and CCSD(T) levels of theory (including a perturbational estimate for connected triple excitations), and the force constants for the totally symmetric representation are determined. The geometry of Cr(CO)5 is partially optimized at the MCPF, CCSD and CCSD(T) levels of theory. Comparison with experimental data shows that the CCSD(T) method gives the best results for the structures and force constants, and that remaining errors are probably due to deficiencies in the one-particle basis sets used for CO. A detailed comparison of the properties of free CO is therefore given, at both the MCPF and CCSD/CCSD(T) levels of treatment, using a variety of basis sets. With very large one-particle basis sets, the SSCD(T) method gives excellent results for the bond distance, dipole moment and harmonic frequency of free CO. The total binding energies of Cr(CO)6 and Cr(CO)5 are also determined at the MCPF, CCSD and CCSD(T) levels of theory. The CCSD(T) method gives a much larger total binding energy than either the MCPF or CCSD methods. An analysis of the basis set superposition error (BSSE) at the MCPF level of treatment points out limitations in the one-particle basis used here and in a previous study. Calculations using larger basis sets reduced the BSSE, but the total binding energy of Cr(CO)6 is still significantly smaller than the experimental value, although the first CO bond dissociation energy of Cr(CO)6 is well described. An investigation of 3s3p correlation reveals only a small effect. The remaining discrepancy between the experimental and theoretical total binding energy of Cr(CO)6 is probably due to limitations in the one-particle basis, rather than limitations in the correlation treatment. In particular an additional d function and an f function on each C and O are needed to obtain quantitative results. This is underscored by the fact that even using a very large primitive se (1042 primitive functions contracted to 300 basis functions), the superposition error for the total binding energy of Cr(CO)6 is 22 kcal/mol at the MCPF level of treatment.

An efficient parallel algorithm for the calculation of canonical MP2 energies.

PubMed

Baker, Jon; Pulay, Peter

2002-09-01

We present the parallel version of a previous serial algorithm for the efficient calculation of canonical MP2 energies (Pulay, P.; Saebo, S.; Wolinski, K. Chem Phys Lett 2001, 344, 543). It is based on the Saebo-Almlöf direct-integral transformation, coupled with an efficient prescreening of the AO integrals. The parallel algorithm avoids synchronization delays by spawning a second set of slaves during the bin-sort prior to the second half-transformation. Results are presented for systems with up to 2000 basis functions. MP2 energies for molecules with 400-500 basis functions can be routinely calculated to microhartree accuracy on a small number of processors (6-8) in a matter of minutes with modern PC-based parallel computers. Copyright 2002 Wiley Periodicals, Inc. J Comput Chem 23: 1150-1156, 2002

High Energy Scattering in the AdS/CFT Correspondence

NASA Astrophysics Data System (ADS)

Penedones, Joao

2007-12-01

This work explores the celebrated AdS/CFT correspondence in the regime of high energy scattering in Anti--de Sitter (AdS) spacetime. In particular, we develop the eikonal approximation to high energy scattering in AdS and explore its consequences for the dual Conformal Field Theory (CFT). Using position space Feynman rules, we rederive the eikonal approximation for high energy scattering in flat space. Following this intuitive position space perspective, we then generalize the eikonal approximation for high energy scattering in AdS and other spacetimes. Remarkably, we are able to resum, in terms of a generalized phase shift, ladder and cross ladder Witten diagrams associated to the exchange of an AdS spin j field, to all orders in the coupling constant. By the AdS/CFT correspondence, the eikonal amplitude in AdS is related to the four point function of CFT primary operators in the regime of large 't Hooft coupling, including all terms of the 1/N expansion. We then show that the eikonal amplitude determines the behavior of the CFT four point function for small values of the cross ratios in a Lorentzian regime and that this controls its high spin and dimension conformal partial wave decomposition. These results allow us to determine the anomalous dimension of high spin and dimension double trace primary operators, by relating it to the AdS eikonal phase shift. Finally we find that, at large energies and large impact parameters in AdS, the gravitational interaction dominates all other interactions, as in flat space. Therefore, the anomalous dimension of double trace operators, associated to graviton exchange in AdS, yields a universal prediction for CFT's with AdS gravitational duals.

An accurate global potential energy surface, dipole moment surface, and rovibrational frequencies for NH3

NASA Astrophysics Data System (ADS)

Huang, Xinchuan; Schwenke, David W.; Lee, Timothy J.

2008-12-01

A global potential energy surface (PES) that includes short and long range terms has been determined for the NH3 molecule. The singles and doubles coupled-cluster method that includes a perturbational estimate of connected triple excitations and the internally contracted averaged coupled-pair functional electronic structure methods have been used in conjunction with very large correlation-consistent basis sets, including diffuse functions. Extrapolation to the one-particle basis set limit was performed and core correlation and scalar relativistic contributions were included directly, while the diagonal Born-Oppenheimer correction was added. Our best purely ab initio PES, denoted "mixed," is constructed from two PESs which differ in whether the ic-ACPF higher-order correlation correction was added or not. Rovibrational transition energies computed from the mixed PES agree well with experiment and the best previous theoretical studies, but most importantly the quality does not deteriorate even up to 10300cm-1 above the zero-point energy (ZPE). The mixed PES was improved further by empirical refinement using the most reliable J =0-2 rovibrational transitions in the HITRAN 2004 database. Agreement between high-resolution experiment and rovibrational transition energies computed from our refined PES for J =0-6 is excellent. Indeed, the root mean square (rms) error for 13 HITRAN 2004 bands for J =0-2 is 0.023cm-1 and that for each band is always ⩽0.06cm-1. For J =3-5 the rms error is always ⩽0.15cm-1. This agreement means that transition energies computed with our refined PES should be useful in the assignment of new high-resolution NH3 spectra and in correcting mistakes in previous assignments. Ideas for further improvements to our refined PES and for extension to other isotopolog are discussed.

Many-body van der Waals interactions in molecules and condensed matter.

PubMed

DiStasio, Robert A; Gobre, Vivekanand V; Tkatchenko, Alexandre

2014-05-28

This work reviews the increasing evidence that many-body van der Waals (vdW) or dispersion interactions play a crucial role in the structure, stability and function of a wide variety of systems in biology, chemistry and physics. Starting with the exact expression for the electron correlation energy provided by the adiabatic connection fluctuation-dissipation theorem, we derive both pairwise and many-body interatomic methods for computing the long-range dispersion energy by considering a model system of coupled quantum harmonic oscillators within the random-phase approximation. By coupling this approach to density functional theory, the resulting many-body dispersion (MBD) method provides an accurate and efficient scheme for computing the frequency-dependent polarizability and many-body vdW energy in molecules and materials with a finite electronic gap. A select collection of applications are presented that ascertain the fundamental importance of these non-bonded interactions across the spectrum of intermolecular (the S22 and S66 benchmark databases), intramolecular (conformational energies of alanine tetrapeptide) and supramolecular (binding energy of the 'buckyball catcher') complexes, as well as molecular crystals (cohesive energies in oligoacenes). These applications demonstrate that electrodynamic response screening and beyond-pairwise many-body vdW interactions--both captured at the MBD level of theory--play a quantitative, and sometimes even qualitative, role in describing the properties considered herein. This work is then concluded with an in-depth discussion of the challenges that remain in the future development of reliable (accurate and efficient) methods for treating many-body vdW interactions in complex materials and provides a roadmap for navigating many of the research avenues that are yet to be explored.

Förster-Induced Energy Transfer in Functionalized Graphene

PubMed Central

2014-01-01

Carbon nanostructures are ideal substrates for functionalization with molecules since they consist of a single atomic layer giving rise to an extraordinary sensitivity to changes in their surrounding. The functionalization opens a new research field of hybrid nanostructures with tailored properties. Here, we present a microscopic view on the substrate–molecule interaction in the exemplary hybrid material consisting of graphene functionalized with perylene molecules. First experiments on similar systems have been recently realized illustrating an extremely efficient transfer of excitation energy from adsorbed molecules to the carbon substrate, a process with a large application potential for high-efficiency photovoltaic devices and biomedical imaging and sensing. So far, there has been no microscopically founded explanation for the observed energy transfer. Based on first-principle calculations, we have explicitly investigated the different transfer mechanisms revealing the crucial importance of Förster coupling. Due to the efficient Coulomb interaction in graphene, we obtain strong Förster rates in the range of 1/fs. We investigate its dependence on the substrate–molecule distance R and describe the impact of the momentum transfer q for an efficient energy transfer. Furthermore, we find that the Dexter transfer mechanism is negligibly small due to the vanishing overlap between the involved strongly localized orbital functions. The gained insights are applicable to a variety of carbon-based hybrid nanostructures. PMID:24808936

Using the Chebychev expansion in quantum transport calculations

DOE Office of Scientific and Technical Information (OSTI.GOV)

Popescu, Bogdan; Rahman, Hasan; Kleinekathöfer, Ulrich, E-mail: u.kleinekathoefer@jacobs-university.de

2015-04-21

Irradiation by laser pulses and a fluctuating surrounding liquid environment can, for example, lead to time-dependent effects in the transport through molecular junctions. From the theoretical point of view, time-dependent theories of quantum transport are still challenging. In one of these existing transport theories, the energy-dependent coupling between molecule and leads is decomposed into Lorentzian functions. This trick has successfully been combined with quantum master approaches, hierarchical formalisms, and non-equilibrium Green’s functions. The drawback of this approach is, however, its serious limitation to certain forms of the molecule-lead coupling and to higher temperatures. Tian and Chen [J. Chem. Phys. 137,more » 204114 (2012)] recently employed a Chebychev expansion to circumvent some of these latter problems. Here, we report on a similar approach also based on the Chebychev expansion but leading to a different set of coupled differential equations using the fact that a derivative of a zeroth-order Bessel function can again be given in terms of Bessel functions. Test calculations show the excellent numerical accuracy and stability of the presented formalism. The time span for which this Chebychev expansion scheme is valid without any restrictions on the form of the spectral density or temperature can be determined a priori.« less

Exploring Photoinduced Excited State Evolution in Heterobimetallic Ru(II)-Co(III) Complexes.

PubMed

Kuhar, Korina; Fredin, Lisa A; Persson, Petter

2015-06-18

Quantum chemical calculations provide detailed theoretical information concerning key aspects of photoinduced electron and excitation transfer processes in supramolecular donor-acceptor systems, which are particularly relevant to fundamental charge separation in emerging molecular approaches for solar energy conversion. Here we use density functional theory (DFT) calculations to explore the excited state landscape of heterobimetallic Ru-Co systems with varying degrees of interaction between the two metal centers, unbound, weakly bound, and tightly bound systems. The interplay between structural and electronic factors involved in various excited state relaxation processes is examined through full optimizations of multiple charge/spin states of each of the investigated systems. Low-energy relaxed heterobimetallic states of energy transfer and excitation transfer character are characterized in terms of energy, structure, and electronic properties. These findings support the notion of efficient photoinduced charge separation from a Ru(II)-Co(III) ground state, via initial optical excitation of the Ru-center, to low-energy Ru(III)-Co(II) states. The strongly coupled system has significant involvement of the conjugated bridge, qualitatively distinguishing it from the other two weakly coupled systems. Finally, by constructing potential energy surfaces for the three systems where all charge/spin state combinations are projected onto relevant reaction coordinates, excited state decay pathways are explored.

Dynamics of a spherically symmetric inhomogeneous coupled dark energy model with coupling term proportional to non relatvistic matter

NASA Astrophysics Data System (ADS)

Izquierdo, Germán; Blanquet-Jaramillo, Roberto C.; Sussman, Roberto A.

2018-01-01

The quasi-local scalar variables approach is applied to a spherically symmetric inhomogeneous Lemaître-Tolman-Bondi metric containing a mixture of non-relativistic cold dark matter and coupled dark energy with constant equation of state. The quasi-local coupling term considered is proportional to the quasi-local cold dark matter energy density and a quasi-local Hubble factor-like scalar via a coupling constant α . The autonomous numerical system obtained from the evolution equations is classified for different choices of the free parameters: the adiabatic constant of the dark energy w and α . The presence of a past attractor in a non-physical region of the energy densities phase-space of the system makes the coupling term non physical when the energy flows from the matter to the dark energy in order to avoid negative values of the dark energy density in the past. On the other hand, if the energy flux goes from dark energy to dark matter, the past attractor lies in a physical region. The system is also numerically solved for some interesting initial profiles leading to different configurations: an ever expanding mixture, a scenario where the dark energy is completely consumed by the non-relativistic matter by means of the coupling term, a scenario where the dark energy disappears in the inner layers while the outer layers expand as a mixture of both sources, and, finally, a structure formation toy model scenario, where the inner shells containing the mixture collapse while the outer shells expand.

Extension-torsion coupling behavior of advanced composite tilt-rotor blades

NASA Technical Reports Server (NTRS)

Kosmatka, J. B.

1989-01-01

An analytic model was developed to study the extension-bend-twist coupling behavior of an advanced composite helicopter or tilt-rotor blade. The outer surface of the blade is defined by rotating an arbitrary cross section about an initial twist axis. The cross section can be nonhomogeneous and composed of generally anisotropic materials. The model is developed based upon a three dimensional elasticity approach that is recast as a coupled two-dimensional boundary value problem defined in a curvilinear coordinate system. Displacement solutions are written in terms of known functions that represent extension, bending, and twisting and unknown functions for local cross section deformations. The unknown local deformation functions are determined by applying the principle of minimum potential energy to the discretized two-dimensional cross section. This is an application of the Ritz method, where the trial function family is the displacement field associated with a finite element (8-node isoparametric quadrilaterals) representation of the section. A computer program was written where the cross section is discretized into 8-node quadrilateral subregions. Initially the program was verified using previously published results (both three-dimensional elasticity and technical beam theory) for pretwisted isotropic bars with an elliptical cross section. In addition, solid and thin-wall multi-cell NACA-0012 airfoil sections were analyzed to illustrate the pronounced effects that pretwist, initial twist axis location, and spar location has on coupled behavior. Currently, a series of advanced composite airfoils are being modeled in order to assess how the use of laminated composite materials interacts with pretwist to alter the coupling behavior of the blade. These studies will investigate the use of different ply angle orientations and the use of symmetric versus unsymmetric laminates.

Mechanics of adsorption-deformation coupling in porous media

NASA Astrophysics Data System (ADS)

Zhang, Yida

2018-05-01

This work extends Coussy's macroscale theory for porous materials interacting with adsorptive fluid mixtures. The solid-fluid interface is treated as an independent phase that obeys its own mass, momentum and energy balance laws. As a result, a surface strain energy term appears in the free energy balance equation of the solid phase, which further introduces the so-called adsorption stress in the constitutive equations of the porous skeleton. This establishes a fundamental link between the adsorption characteristics of the solid-fluid interface and the mechanical response of the porous media. The thermodynamic framework is quite general in that it recovers the coupled conduction laws, Gibbs isotherm and the Shuttleworth's equation for surface stress, and imposes no constraints on the magnitude of deformation and the functional form of the adsorption isotherms. A rich variety of coupling between adsorption and deformation is recovered as a result of combining different poroelastic models (isotropic vs. anisotropic, linear vs. nonlinear) and adsorption models (unary vs. mixture adsorption, uncoupled vs. stretch-dependent adsorption). These predictions are discussed against the backdrop of recent experimental data on coal swelling subjected to CO2 and CO2sbnd CH4 injections, showing the capability and versatility of the theory in capturing adsorption-induced deformation of porous materials.

Soliton excitations and interactions for the three-coupled fourth-order nonlinear Schrödinger equations in the alpha helical proteins

NASA Astrophysics Data System (ADS)

Sun, Wen-Rong; Tian, Bo; Wang, Yu-Feng; Zhen, Hui-Ling

2015-06-01

Three-coupled fourth-order nonlinear Schrödinger equations describe the dynamics of alpha helical proteins with the interspine coupling at the higher order. Through symbolic computation and binary Bell-polynomial approach, bilinear forms and N-soliton solutions for such equations are constructed. Key point lies in the introduction of auxiliary functions in the Bell-polynomial expression. Asymptotic analysis is applied to investigate the elastic interaction between the two solitons: two solitons keep their original amplitudes, energies and velocities invariant after the interaction except for the phase shifts. Soliton amplitudes are related to the energy distributed in the solitons of the three spines. Overtaking interaction, head-on interaction and bound-state solitons of two solitons are given. Bound states of three bright solitons arise when all of them propagate in parallel. Elastic interaction between the bound-state solitons and one bright soliton is shown. Increase of the lattice parameter can lead to the increase of the soliton velocity, that is, the interaction period becomes shorter. The solitons propagating along the neighbouring spines are found to interact elastically. Those solitons, exhibited in this paper, might be viewed as a possible carrier of bio-energy transport in the protein molecules.

Ab initio calculation of the electronic absorption spectrum of liquid water

NASA Astrophysics Data System (ADS)

Martiniano, Hugo F. M. C.; Galamba, Nuno; Cabral, Benedito J. Costa

2014-04-01

The electronic absorption spectrum of liquid water was investigated by coupling a one-body energy decomposition scheme to configurations generated by classical and Born-Oppenheimer Molecular Dynamics (BOMD). A Frenkel exciton Hamiltonian formalism was adopted and the excitation energies in the liquid phase were calculated with the equation of motion coupled cluster with single and double excitations method. Molecular dynamics configurations were generated by different approaches. Classical MD were carried out with the TIP4P-Ew and AMOEBA force fields. The BLYP and BLYP-D3 exchange-correlation functionals were used in BOMD. Theoretical and experimental results for the electronic absorption spectrum of liquid water are in good agreement. Emphasis is placed on the relationship between the structure of liquid water predicted by the different models and the electronic absorption spectrum. The theoretical gas to liquid phase blue-shift of the peak positions of the electronic absorption spectrum is in good agreement with experiment. The overall shift is determined by a competition between the O-H stretching of the water monomer in liquid water that leads to a red-shift and polarization effects that induce a blue-shift. The results illustrate the importance of coupling many-body energy decomposition schemes to molecular dynamics configurations to carry out ab initio calculations of the electronic properties in liquid phase.

Engineering elliptical spin-excitations by complex anisotropy fields in Fe adatoms and dimers on Cu(111)

NASA Astrophysics Data System (ADS)

Guimarães, Filipe S. M.; dos Santos Dias, Manuel; Schweflinghaus, Benedikt; Lounis, Samir

2017-10-01

We investigate the dynamics of Fe adatoms and dimers deposited on the Cu(111) metallic surface in the presence of spin-orbit coupling, within time-dependent density functional theory. The ab initio results provide material-dependent parameters that can be used in semiclassical approaches, which are used for insightful interpretations of the excitation modes. By manipulating the surroundings of the magnetic elements, we show that elliptical precessional motion may be induced through the modification of the magnetic anisotropy energy. We also demonstrate how different kinds of spin precession are realized, considering the symmetry of the magnetic anisotropy energy, the ferro- or antiferromagnetic nature of the exchange coupling between the impurities, and the strength of the magnetic damping. In particular, the normal modes of a dimer depend on the initial magnetic configuration, changing drastically by going from a ferromagnetic metastable state to the antiferromagnetic ground state. By taking into account the effect of the damping into their resonant frequencies, we reveal that an important contribution arises for strongly biaxial systems and specially for the antiferromagnetic dimers with large exchange couplings. Counterintuitively, our results indicate that the magnetic damping influences the quantum fluctuations by decreasing the zero-point energy of the system.

Accurate calculation and modeling of the adiabatic connection in density functional theory

NASA Astrophysics Data System (ADS)

Teale, A. M.; Coriani, S.; Helgaker, T.

2010-04-01

Using a recently implemented technique for the calculation of the adiabatic connection (AC) of density functional theory (DFT) based on Lieb maximization with respect to the external potential, the AC is studied for atoms and molecules containing up to ten electrons: the helium isoelectronic series, the hydrogen molecule, the beryllium isoelectronic series, the neon atom, and the water molecule. The calculation of AC curves by Lieb maximization at various levels of electronic-structure theory is discussed. For each system, the AC curve is calculated using Hartree-Fock (HF) theory, second-order Møller-Plesset (MP2) theory, coupled-cluster singles-and-doubles (CCSD) theory, and coupled-cluster singles-doubles-perturbative-triples [CCSD(T)] theory, expanding the molecular orbitals and the effective external potential in large Gaussian basis sets. The HF AC curve includes a small correlation-energy contribution in the context of DFT, arising from orbital relaxation as the electron-electron interaction is switched on under the constraint that the wave function is always a single determinant. The MP2 and CCSD AC curves recover the bulk of the dynamical correlation energy and their shapes can be understood in terms of a simple energy model constructed from a consideration of the doubles-energy expression at different interaction strengths. Differentiation of this energy expression with respect to the interaction strength leads to a simple two-parameter doubles model (AC-D) for the AC integrand (and hence the correlation energy of DFT) as a function of the interaction strength. The structure of the triples-energy contribution is considered in a similar fashion, leading to a quadratic model for the triples correction to the AC curve (AC-T). From a consideration of the structure of a two-level configuration-interaction (CI) energy expression of the hydrogen molecule, a simple two-parameter CI model (AC-CI) is proposed to account for the effects of static correlation on the AC. When parametrized in terms of the same input data, the AC-CI model offers improved performance over the corresponding AC-D model, which is shown to be the lowest-order contribution to the AC-CI model. The utility of the accurately calculated AC curves for the analysis of standard density functionals is demonstrated for the BLYP exchange-correlation functional and the interaction-strength-interpolation (ISI) model AC integrand. From the results of this analysis, we investigate the performance of our proposed two-parameter AC-D and AC-CI models when a simple density functional for the AC at infinite interaction strength is employed in place of information at the fully interacting point. The resulting two-parameter correlation functionals offer a qualitatively correct behavior of the AC integrand with much improved accuracy over previous attempts. The AC integrands in the present work are recommended as a basis for further work, generating functionals that avoid spurious error cancellations between exchange and correlation energies and give good accuracy for the range of densities and types of correlation contained in the systems studied here.

Scattering of quasiparticles in $sup 3$He--$sup 4$He mixtures

DOE Office of Scientific and Technical Information (OSTI.GOV)

Bagchi, A.; Ruvalds, J.

Considering the elementary excitation spectrum of /sup 3/He -/sup 4/He mixtures to be of the form proposed by Landau and Pomeranchuk, the scattering cross section for roton and /sup 3/He quasiparticle collisions was calculated taking final-state interactions into account. The theory demonstrates the importance of final-state interactions in renormalizing the roton energy and lifetime. Previous theories based on the Porn approximation are shown to give unreliable results for the change of the energy and lifetime for rotons in dilute /sup 3/He --/sup 4/He mixtures owing to roton-/sup 3/He scattering. Upper bound s on the changes in the energy and lifetimemore » of a roton as a function of the roton- /sup 3/He coupling strength were obtained using a simplified model for the coupling. These bounds give an insignificant change of the roton energy with the iHe eoncentration and thus explain recent neutron-seattering and Raman data on the mixtures. Effects of level repulsion between rotons and the /sup 3/He quasiparticle-hole continuum are calculated, and estimated to be small on the basis of recent Raman data, However, decay of a roton into a iHe quasiparticle- hole pair may live rise to an interesting concentration dependence of the roton linewidth. Further experimental studies of the mixtures are suggested, which may check the detailed predictions of the theory and provide insight into the momentum dependence of the coupling parameters. The present analysis represents an essential link between microscopic theories of the quasiparticle coupling and related experiments on dilute /sup 3/He --/sup 4/He mixtures. (auth)« less