Spaceborne computer executive routine functional design specification. Volume 2: Computer executive design for space station/base

NASA Technical Reports Server (NTRS)

Kennedy, J. R.; Fitzpatrick, W. S.

1971-01-01

The computer executive functional system design concepts derived from study of the Space Station/Base are presented. Information Management System hardware configuration as directly influencing the executive design is reviewed. The hardware configuration and generic executive design requirements are considered in detail in a previous report (System Configuration and Executive Requirements Specifications for Reusable Shuttle and Space Station/Base, 9/25/70). This report defines basic system primitives and delineates processes and process control. Supervisor states are considered for describing basic multiprogramming and multiprocessing systems. A high-level computer executive including control of scheduling, allocation of resources, system interactions, and real-time supervisory functions is defined. The description is oriented to provide a baseline for a functional simulation of the computer executive system.

Isobar analog states (IAS), double isobar analog states (DIAS), configuration states (CS), and double configuration states (DCS) in halo nuclei. Halo isomers

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

Izosimov, I. N., E-mail: izosimov@jinr.ru

2015-10-15

It has been shown that IAS, DIAS, CS, and DCS can simultaneously have n-n, n-p, and p-p halo components in their wave functions. Differences in halo structure of the excited and ground states can result in the formation of isomers (halo-isomers). Both the Borromean and tango halo types can be observed for n-p configurations of atomic nuclei. The structure of the ground and excited states with different isospin quantum number in halo like nuclei is discussed. B(Mλ) and B(Eλ) for γ-transitions in {sup 6,7,8}Li, {sup 8,9,10}Be, {sup 8,10,11}B, {sup 10,11,12,13,14}C, {sup 13,14,15,16,17}N, {sup 15,16,17,19}O, and {sup 17}F are analyzed. Specialmore » attention is given to nuclei whose ground state does not exhibit halo structure but the excited state may have one.« less

Binding Site Configurations Probe the Structure and Dynamics of the Zinc Finger of NEMO (NF-κB Essential Modulator).

PubMed

Godwin, Ryan C; Melvin, Ryan L; Gmeiner, William H; Salsbury, Freddie R

2017-01-31

Zinc-finger proteins are regulators of critical signaling pathways for various cellular functions, including apoptosis and oncogenesis. Here, we investigate how binding site protonation states and zinc coordination influence protein structure, dynamics, and ultimately function, as these pivotal regulatory proteins are increasingly important for protein engineering and therapeutic discovery. To better understand the thermodynamics and dynamics of the zinc finger of NEMO (NF-κB essential modulator), as well as the role of zinc, we present results of 20 μs molecular dynamics trajectories, 5 μs for each of four active site configurations. Consistent with experimental evidence, the zinc ion is essential for mechanical stabilization of the functional, folded conformation. Hydrogen bond motifs are unique for deprotonated configurations yet overlap in protonated cases. Correlated motions and principal component analysis corroborate the similarity of the protonated configurations and highlight unique relationships of the zinc-bound configuration. We hypothesize a potential mechanism for zinc binding from results of the thiol configurations. The deprotonated, zinc-bound configuration alone predominantly maintains its tertiary structure throughout all 5 μs and alludes rare conformations potentially important for (im)proper zinc-finger-related protein-protein or protein-DNA interactions.

Preliminary design of an auxiliary power unit for the space shuttle. Volume 5: Selected system cycle performance data

NASA Technical Reports Server (NTRS)

Hamilton, M. L.; Burriss, W. L.

1972-01-01

Detailed cycle steady-state performance data are presented for the final auxiliary power unit (APU) system configuration. The selection configuration is a hydrogen-oxygen APU incorporating a recuperator to utilize the exhaust energy and using the cycle hydrogen flow as a means of cooling the component heat loads. The data are given in the form of computer printouts and provide the following: (1) verification of the adequacy of the design to meet the problem statement for steady-state performance; (2) overall system performance data for the vehicle system analyst to determine propellant consumption and hydraulic fluid temperature as a function for varying mission profiles, propellant inlet conditions, etc.; and (3) detailed component performance and cycle state point data to show what is happening in the cycle as a function of the external forcing functions.

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

Reliability analysis of component-level redundant topologies for solid-state fault current limiter

NASA Astrophysics Data System (ADS)

Farhadi, Masoud; Abapour, Mehdi; Mohammadi-Ivatloo, Behnam

2018-04-01

Experience shows that semiconductor switches in power electronics systems are the most vulnerable components. One of the most common ways to solve this reliability challenge is component-level redundant design. There are four possible configurations for the redundant design in component level. This article presents a comparative reliability analysis between different component-level redundant designs for solid-state fault current limiter. The aim of the proposed analysis is to determine the more reliable component-level redundant configuration. The mean time to failure (MTTF) is used as the reliability parameter. Considering both fault types (open circuit and short circuit), the MTTFs of different configurations are calculated. It is demonstrated that more reliable configuration depends on the junction temperature of the semiconductor switches in the steady state. That junction temperature is a function of (i) ambient temperature, (ii) power loss of the semiconductor switch and (iii) thermal resistance of heat sink. Also, results' sensitivity to each parameter is investigated. The results show that in different conditions, various configurations have higher reliability. The experimental results are presented to clarify the theory and feasibility of the proposed approaches. At last, levelised costs of different configurations are analysed for a fair comparison.

Deterministic alternatives to the full configuration interaction quantum Monte Carlo method for strongly correlated systems

NASA Astrophysics Data System (ADS)

Tubman, Norm; Whaley, Birgitta

The development of exponential scaling methods has seen great progress in tackling larger systems than previously thought possible. One such technique, full configuration interaction quantum Monte Carlo, allows exact diagonalization through stochastically sampling of determinants. The method derives its utility from the information in the matrix elements of the Hamiltonian, together with a stochastic projected wave function, which are used to explore the important parts of Hilbert space. However, a stochastic representation of the wave function is not required to search Hilbert space efficiently and new deterministic approaches have recently been shown to efficiently find the important parts of determinant space. We shall discuss the technique of Adaptive Sampling Configuration Interaction (ASCI) and the related heat-bath Configuration Interaction approach for ground state and excited state simulations. We will present several applications for strongly correlated Hamiltonians. This work was supported through the Scientific Discovery through Advanced Computing (SciDAC) program funded by the U.S. Department of Energy, Office of Science, Advanced Scientific Computing Research and Basic Energy Sciences.

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

Suhara, Tadahiro; Kanada-En'yo, Yoshiko

We investigate the linear-chain structures in highly excited states of {sup 14}C using a generalized molecular-orbital model, by which we incorporate an asymmetric configuration of three {alpha} clusters in the linear-chain states. By applying this model to the {sup 14}C system, we study the {sup 10}Be+{alpha} correlation in the linear-chain state of {sup 14}C. To clarify the origin of the {sup 10}Be+{alpha} correlation in the {sup 14}C linear-chain state, we analyze linear 3 {alpha} and 3{alpha} + n systems in a similar way. We find that a linear 3{alpha} system prefers the asymmetric 2{alpha} + {alpha} configuration, whose origin ismore » the many-body correlation incorporated by the parity projection. This configuration causes an asymmetric mean field for two valence neutrons, which induces the concentration of valence neutron wave functions around the correlating 2{alpha}. A linear-chain structure of {sup 16}C is also discussed.« less

Ab Initio Study of Aluminium Impurity and Interstitial-Substitutional Complexes in Ge Using a Hybrid Functional (HSE)

NASA Astrophysics Data System (ADS)

Igumbor, E.; Mapasha, R. E.; Meyer, W. E.

2017-07-01

The results of an ab initio modelling of aluminium substitutional impurity ({\\hbox {Al}}_Ge), aluminium interstitial in Ge [{\\hbox {I}}_Al for the tetrahedral (T) and hexagonal (H) configurations] and aluminium interstitial-substitutional pairs in Ge ({\\hbox {I}}_Al{\\hbox {Al}}_Ge) are presented. For all calculations, the hybrid functional of Heyd, Scuseria, and Ernzerhof in the framework of density functional theory was used. Defects formation energies, charge state transition levels and minimum energy configurations of the {\\hbox {Al}}_Ge, {\\hbox {I}}_Al and {\\hbox {I}}_Al{\\hbox {Al}}_Ge were obtained for -2, -1, 0, +1 and +2 charge states. The calculated formation energy shows that for the neutral charge state, the {\\hbox {I}}_Al is energetically more favourable in the T than the H configuration. The {\\hbox {I}}_Al{\\hbox {Al}}_Ge forms with formation energies of -2.37 eV and -2.32 eV, when the interstitial atom is at the T and H sites, respectively. The {\\hbox {I}}_Al{\\hbox {Al}}_Ge is energetically more favourable when the interstitial atom is at the T site with a binding energy of 0.8 eV. The {\\hbox {I}}_Al in the T configuration, induced a deep donor (+2/+1) level at EV+0.23 eV and the {\\hbox {Al}}_Ge induced a single acceptor level (0/-1) at EV+0.14 eV in the band gap of Ge. The {\\hbox {I}}_Al{\\hbox {Al}}_Ge induced double-donor levels are at E_V+0.06 and E_V+0.12 eV, when the interstitial atom is at the T and H sites, respectively. The {\\hbox {I}}_Al and {\\hbox {I}}_Al{\\hbox {Al}}_Ge exhibit properties of charge state-controlled metastability.

An ab initio study on the four electronically lowest-lying states of CH 2 using the state-averaged complete active space second-order configuration interaction method

NASA Astrophysics Data System (ADS)

Yamaguchi, Yukio; Schaefer, Henry F., III

1997-12-01

Four electronically lowest-lying ( X˜ 3B 1, ã 1A 1, b˜ 1B 1, and c˜ 1A 1) states of CH 2 have been investigated systematically using ab initio electronic structure theory. Complete active space (CAS) self-consistent-field (SCF) second-order configuration interaction (SOCI) and state-averaged (SA) CASSCF-SOCI levels of theory have been employed. The CASSCF reference wave function was constructed by minimizing the total energy of a specified state, while the SACASSCF reference wave function was obtained by minimizing the equally weighted total energy of the four ( X˜ 3B 1, ã 1A 1, b˜ 1B 1, and c˜ 1A 1) states. The third excited state ( c˜ 1A 1 or 2 1A 1) is of particular theoretical interest because it is represented by the second root of CASSCF and SOCI Hamiltonian matrices. Theoretical treatments of states not the lowest of their symmetry require special attention due to their tendency of variational collapse to the lower-lying state(s). For these four lowest-lying states total energies and physical properties including dipole moments, harmonic vibrational frequencies, and associated infrared (IR) intensities were determined and compared with the results from the configuration interaction with single and double excitations (CISD) method and available experimental values. The CASSCF-SOCI method should provide the most reliable energetics and physical properties in the present study owing to its fully variational nature in the molecular orbital (MO) and CI spaces for a given state. It is demonstrated that the SACASSCF-SOCI wave functions produce results which are quite consistent with those from the CASSCF-SOCI method. Thus significantly increased application of the SACASSCF-SOCI method to the excited states of a wide variety of molecular systems is expected.

Theoretical Studies of Chemical Reactions following Electronic Excitation

NASA Technical Reports Server (NTRS)

Chaban, Galina M.

2003-01-01

The use of multi-configurational wave functions is demonstrated for several processes: tautomerization reactions in the ground and excited states of the DNA base adenine, dissociation of glycine molecule after electronic excitation, and decomposition/deformation of novel rare gas molecules HRgF. These processes involve bond brealung/formation and require multi-configurational approaches that include dynamic correlation.

A variational Monte Carlo study of different spin configurations of electron-hole bilayer

NASA Astrophysics Data System (ADS)

Sharma, Rajesh O.; Saini, L. K.; Bahuguna, Bhagwati Prasad

2018-05-01

We report quantum Monte Carlo results for mass-asymmetric electron-hole bilayer (EHBL) system with different-different spin configurations. Particularly, we apply a variational Monte Carlo method to estimate the ground-state energy, condensate fraction and pair-correlations function at fixed density rs = 5 and interlayer distance d = 1 a.u. We find that spin-configuration of EHBL system, which consists of only up-electrons in one layer and down-holes in other i.e. ferromagnetic arrangement within layers and anti-ferromagnetic across the layers, is more stable than the other spin-configurations considered in this study.

Analysis of the passive stabilization of the long duration exposure facility

NASA Technical Reports Server (NTRS)

Siegel, S. H.; Vishwanath, N. S.

1977-01-01

The nominal Long Duration Exposure Facility (LDEF) configurations and the anticipated orbit parameters are presented. A linear steady state analysis was performed using these parameters. The effects of orbit eccentricity, solar pressure, aerodynamic pressure, magnetic dipole, and the magnetically anchored rate damper were evaluated to determine the configuration sensitivity to variations in these parameters. The worst case conditions for steady state errors were identified, and the performance capability calculated. Garber instability bounds were evaluated for the range of configuration and damping coefficients under consideration. The transient damping capabilities of the damper were examined, and the time constant as a function of damping coefficient and spacecraft moment of inertia determined. The capture capabilities of the damper were calculated, and the results combined with steady state, transient, and Garber instability analyses to select damper design parameters.

Periodic density functional theory study of spin crossover in the cesium iron hexacyanochromate prussian blue analog

NASA Astrophysics Data System (ADS)

Wojdeł, Jacek C.; Moreira, Ibério de P. R.; Illas, Francesc

2009-01-01

This paper presents a detailed theoretical analysis of the electronic structure of the CsFe[Cr(CN)6] prussian blue analog with emphasis on the structural origin of the experimentally observed spin crossover transition in this material. Periodic density functional calculations using generalized gradient approximation (GGA)+U and nonlocal hybrid exchange-correlation potentials show that, for the experimental low temperature crystal structure, the t2g6eg0 low spin configuration of FeII is the most stable and CrIII (S =3/2, t2g3eg0) remains the same in all cases. This is also found to be the case for the low spin GGA+U fully relaxed structure with the optimized unit cell. A completely different situation emerges when calculations are carried out using the experimental high temperature structure. Here, GGA+U and hybrid density functional theory calculations consistently predict that the t2g4eg2 FeII high spin configuration is the ground state. However, the two spin configurations appear to be nearly degenerate when calculations are carried out for the geometries arising from a GGA+U full relaxation of the atomic structure carried out at experimental high temperature lattice constant. A detailed analysis of the energy difference between the two spin configurations as a function of the lattice constant strongly suggests that the observed spin crossover transition has a structural origin with non-negligible entropic contributions of the high spin state.

Convex central configurations for the n-body problem

NASA Astrophysics Data System (ADS)

Xia, Zhihong

We give a simple proof of a classical result of MacMillan and Bartky (Trans. Amer. Math. Soc. 34 (1932) 838) which states that, for any four positive masses and any assigned order, there is a convex planar central configuration. Moreover, we show that the central configurations we find correspond to local minima of the potential function with fixed moment of inertia. This allows us to show that there are at least six local minimum central configurations for the planar four-body problem. We also show that for any assigned order of five masses, there is at least one convex spatial central configuration of local minimum type. Our method also applies to some other cases.

Fitting coupled potential energy surfaces for large systems: Method and construction of a 3-state representation for phenol photodissociation in the full 33 internal degrees of freedom using multireference configuration interaction determined data

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

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

2014-01-14

A recently reported algorithm for representing adiabatic states coupled by conical intersections using a quasi-diabatic state Hamiltonian in four and five atom systems is extended to treat nonadiabatic processes in considerably larger molecules. The method treats all internal degrees of freedom and uses electronic structure data from ab initio multireference configuration interaction wave functions with nuclear configuration selection based on quasi-classical surface hopping trajectories. The method is shown here to be able to treat ∼30 internal degrees of freedom including dissociative and large amplitude internal motion. Two procedures are introduced which are essential to the algorithm, a null space projectormore » which removes basis functions from the fitting process until they are needed and a partial diagonalization technique which allows for automated, but accurate, treatment of the vicinity of extended seams of conical intersections of two or more states. These procedures are described in detail. The method is illustrated using the photodissociaton of phenol, C{sub 6}H{sub 5}OH(X{sup ~1}A{sup ′}) + hv → C{sub 6}H{sub 5}OH(A{sup ~1}A{sup ′}, B{sup ~1}A{sup ′′}) → C{sub 6}H{sub 5}O(X{sup ~2}B{sub 1}, A{sup ~2}B{sub 2}) + H as a test case. Ab initio electronic structure data for the 1,2,3{sup 1}A states of phenol, which are coupled by conical intersections, are obtained from multireference first order configuration interaction wave functions. The design of bases to simultaneously treat large amplitude motion and dissociation is described, as is the ability of the fitting procedure to smooth the irregularities in the electronic energies attributable to the orbital changes that are inherent to nonadiabatic processes.« less

Fingerprinted circuits and methods of making and identifying the same

NASA Technical Reports Server (NTRS)

Ferguson, Michael Ian (Inventor)

2011-01-01

A circuit having a fingerprint for identification of a particular instantiation of the circuit is disclosed. The circuit may include a plurality of digital circuits or gates. Each of the digital circuits or gates is responsive to a configuration voltage applied to its analog input for controlling whether or not the digital circuit or gate performs its intended digital function and each of the digital circuits or gates transitioning between its functional state and its at least one other state when the configuration voltage equals a boundary voltage. The boundary voltage varies between different instantiations of the circuit for a majority of the digital circuits or gates and these differing boundary voltages serving to identify (or fingerprint) different instantiations of the same circuit.

Fingerprinted circuits and methods of making and identifying the same

NASA Technical Reports Server (NTRS)

Ferguson, Michael Ian (Inventor)

2012-01-01

A circuit having a fingerprint for identification of a particular instantiation of the circuit is disclosed. The circuit may include a plurality of digital circuits or gates. Each of the digital circuits or gates is responsive to a configuration voltage applied to its analog input for controlling whether or not the digital circuit or gate performs its intended digital function and each of the digital circuits or gates transitioning between its functional state and its at least one other state when the configuration voltage equals a boundary voltage. The boundary voltage varies between different instantiations of the circuit for a majority of the digital circuits or gates and these differing boundary voltages serving to identify (or fingerprint) different instantiations of the same circuit.

Computing correct truncated excited state wavefunctions

NASA Astrophysics Data System (ADS)

Bacalis, N. C.; Xiong, Z.; Zang, J.; Karaoulanis, D.

2016-12-01

We demonstrate that, if a wave function's truncated expansion is small, then the standard excited states computational method, of optimizing one "root" of a secular equation, may lead to an incorrect wave function - despite the correct energy according to the theorem of Hylleraas, Undheim and McDonald - whereas our proposed method [J. Comput. Meth. Sci. Eng. 8, 277 (2008)] (independent of orthogonality to lower lying approximants) leads to correct reliable small truncated wave functions. The demonstration is done in He excited states, using truncated series expansions in Hylleraas coordinates, as well as standard configuration-interaction truncated expansions.

Effects of cluster-shell competition and BCS-like pairing in 12C

NASA Astrophysics Data System (ADS)

Matsuno, H.; Itagaki, N.

2017-12-01

The antisymmetrized quasi-cluster model (AQCM) was proposed to describe α-cluster and jj-coupling shell models on the same footing. In this model, the cluster-shell transition is characterized by two parameters, R representing the distance between α clusters and Λ describing the breaking of α clusters, and the contribution of the spin-orbit interaction, very important in the jj-coupling shell model, can be taken into account starting with the α-cluster model wave function. Not only the closure configurations of the major shells but also the subclosure configurations of the jj-coupling shell model can be described starting with the α-cluster model wave functions; however, the particle-hole excitations of single particles have not been fully established yet. In this study we show that the framework of AQCM can be extended even to the states with the character of single-particle excitations. For ^{12}C, two-particle-two-hole (2p2h) excitations from the subclosure configuration of 0p_{3/2} corresponding to a BCS-like pairing are described, and these shell model states are coupled with the three α-cluster model wave functions. The correlation energy from the optimal configuration can be estimated not only in the cluster part but also in the shell model part. We try to pave the way to establish a generalized description of the nuclear structure.

Probing how initial retinal configuration controls photochemical dynamics in retinal proteins

NASA Astrophysics Data System (ADS)

Wand, A.; Rozin, R.; Eliash, T.; Friedman, N.; Jung, K. H.; Sheves, M.; Ruhman, S.

2013-03-01

The effects of the initial retinal configuration and the active isomerization coordinate on the photochemistry of retinal proteins (RPs) are assessed by comparing photochemical dynamics of two stable retinal ground state configurations (all-trans,15-anti vs. 13-cis,15-syn), within two RPs: Bacteriorhodopsin (BR) and Anabaena Sensory Rhodopsin (ASR). Hyperspectral pump-probe spectroscopy shows that photochemistry starting from 13-cis retinal in both proteins is 3-10 times faster than when started in the all-trans state, suggesting that the hastening is ubiquitous to microbial RPs, regardless of their different biological functions and origin. This may also relate to the known disparity of photochemical rates between microbial RPs and visual pigments. Importance and possible underlying mechanisms are discussed as well.

A well-scaling natural orbital theory

DOE PAGES

Gebauer, Ralph; Cohen, Morrel H.; Car, Roberto

2016-11-01

Here, we introduce an energy functional for ground-state electronic structure calculations. Its variables are the natural spin-orbitals of singlet many-body wave functions and their joint occupation probabilities deriving from controlled approximations to the two-particle density matrix that yield algebraic scaling in general, and Hartree–Fock scaling in its seniority-zero version. Results from the latter version for small molecular systems are compared with those of highly accurate quantum-chemical computations. The energies lie above full configuration interaction calculations, close to doubly occupied configuration interaction calculations. Their accuracy is considerably greater than that obtained from current density-functional theory approximations and from current functionals ofmore » the oneparticle density matrix.« less

A well-scaling natural orbital theory

PubMed Central

Gebauer, Ralph; Cohen, Morrel H.; Car, Roberto

2016-01-01

We introduce an energy functional for ground-state electronic structure calculations. Its variables are the natural spin-orbitals of singlet many-body wave functions and their joint occupation probabilities deriving from controlled approximations to the two-particle density matrix that yield algebraic scaling in general, and Hartree–Fock scaling in its seniority-zero version. Results from the latter version for small molecular systems are compared with those of highly accurate quantum-chemical computations. The energies lie above full configuration interaction calculations, close to doubly occupied configuration interaction calculations. Their accuracy is considerably greater than that obtained from current density-functional theory approximations and from current functionals of the one-particle density matrix. PMID:27803328

Electrical-field-induced magnetic Skyrmion ground state in a two-dimensional chromium tri-iodide ferromagnetic monolayer

NASA Astrophysics Data System (ADS)

Liu, Jie; Shi, Mengchao; Mo, Pinghui; Lu, Jiwu

2018-05-01

Using fully first-principles non-collinear self-consistent field density functional theory (DFT) calculations with relativistic spin-orbital coupling effects, we show that, by applying an out-of-plane electrical field on a free-standing two-dimensional chromium tri-iodide (CrI3) ferromagnetic monolayer, the Néel-type magnetic Skyrmion spin configurations become more energetically-favorable than the ferromagnetic spin configurations. It is revealed that the topologically-protected Skyrmion ground state is caused by the breaking of inversion symmetry, which induces the non-trivial Dzyaloshinskii-Moriya interaction (DMI) and the energetically-favorable spin-canting configuration. Combining the ferromagnetic and the magnetic Skyrmion ground states, it is shown that 4-level data can be stored in a single monolayer-based spintronic device, which is of practical interests to realize the next-generation energy-efficient quaternary logic devices and multilevel memory devices.

Description of nuclear systems with a self-consistent configuration-mixing approach. II. Application to structure and reactions in even-even s d -shell nuclei

NASA Astrophysics Data System (ADS)

Robin, C.; Pillet, N.; Dupuis, M.; Le Bloas, J.; Peña Arteaga, D.; Berger, J.-F.

2017-04-01

Background: The variational multiparticle-multihole configuration mixing approach to nuclei has been proposed about a decade ago. While the first applications followed rapidly, the implementation of the full formalism of this method has only been recently completed and applied in C. Robin, N. Pillet, D. Peña Arteaga, and J.-F. Berger, [Phys. Rev. C 93, 024302 (2016)], 10.1103/PhysRevC.93.024302 to 12C as a test-case. Purpose: The main objective of the present paper is to carry on the study that was initiated in that reference, in order to put the variational multiparticle-multihole configuration mixing method to more stringent tests. To that aim we perform a systematic study of even-even s d -shell nuclei. Method: The wave function of these nuclei is taken as a configuration mixing built on orbitals of the s d -shell, and both the mixing coefficients of the nuclear state and the single-particle wave functions are determined consistently from the same variational principle. As in the previous works, the calculations are done using the D1S Gogny force. Results: Various ground-state properties are analyzed. In particular, the correlation content and composition of the wave function as well as the single-particle orbitals and energies are examined. Binding energies and charge radii are also calculated and compared to experiment. The description of the first excited state is also examined and the corresponding transition densities are used as input for the calculation of reaction processes such as inelastic electron and proton scattering. Special attention is paid to the effect of the optimization of the single-particle states consistently with the correlations of the system. Conclusions: The variational multiparticle-multihole configuration mixing approach is systematically applied to the description of even-even s d -shell nuclei. Globally, the results are satisfying and encouraging. In particular, charge radii and excitation energies are nicely reproduced. However, the chosen valence-space truncation scheme precludes achieving maximum collectivity in the studied nuclei. Further refinement of the method and a better-suited interaction are necessary to remedy this situation.

Continental Land Mass Air Traffic Control (COLM ATC). [using three artificial satellite configurations

NASA Technical Reports Server (NTRS)

Pecar, J. A.; Henrich, J. E.

1973-01-01

The application of various satellite systems and techniques relative to providing air traffic control services for the continental United States was studied. Three satellite configurations were reviewed. The characteristics and capabilities of the satellites are described. The study includes consideration for the various ranging waveforms, multiple access alternatives, and the power and bandwidth required as a function of the number of users.

Determination of the absolute configurations of synthetic daunorubicin analogues using vibrational circular dichroism spectroscopy and density functional theory.

PubMed

Yang, Guochun; Tran, Ha; Fan, Eric; Shi, Wei; Lowary, Todd L; Xu, Yunjie

2010-08-01

The absolute configurations of three synthesized anthracycline analogues have been determined using vibrational circular dichroism (VCD) spectroscopy and the density functional theory (DFT) calculations. The experimental VCD spectra of the three compounds have been measured for the first time in the film state, prepared from their CDCl(3) solutions. Conformational searches for the monomers and some dimers of the three compounds have been performed at the DFT level using the B3LYP functional and the 6-311G** and 6-311++G** basis sets. The corresponding vibrational absorption and VCD spectra have been calculated. The good agreement between the experimental and the calculated spectra allows one to assign the absolute configurations of the three compounds with high confidence. In addition, the dominant conformers of the three compounds have also been identified. Copyright 2010 Wiley-Liss, Inc.

5.0 Aerodynamic and Propulsive Decelerator Systems

NASA Technical Reports Server (NTRS)

Cruz, Juan R.; Powell, Richard; Masciarelli, James; Brown, Glenn; Witkowski, Al; Guernsey, Carl

2005-01-01

Contents include the following: Introduction. Capability Breakdown Structure. Decelerator Functions. Candidate Solutions. Performance and Technology. Capability State-of-the-Art. Performance Needs. Candidate Configurations. Possible Technology Roadmaps. Capability Roadmaps.

A plasma model for reversed field pinch circuit design

NASA Astrophysics Data System (ADS)

Johnston, J. W.

1981-03-01

A plasma model has been developed for use in the design of circuits for reversed field pinch experiments. The magnetic field is assumed to evolve through a given series of relaxed states with the plasma resistivity specified as a function of time. At any instant the magnetic field configuration is determined by the field energy and the toroidal flux. If the Bessel function model is chosen as the relaxed state then the magnetic helicity can be used as an alternative to the magnetic energy without altering the results. Simulations of discharges on ZETA and ETA BETA II are presented. By suitable choices of the relaxed field configuration and plasma resistivity it is possible to obtain close agreement with the experimental waveforms. Application to the proposed RFX device is discussed.

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.

Ab initio molecular dynamics simulation study of successive hydrogenation reactions of carbon monoxide producing methanol

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

Pham, Thi Nu; Ono, Shota; Ohno, Kaoru, E-mail: ohno@ynu.ac.jp

Doing ab initio molecular dynamics simulations, we demonstrate a possibility of hydrogenation of carbon monoxide producing methanol step by step. At first, the hydrogen atom reacts with the carbon monoxide molecule at the excited state forming the formyl radical. Formaldehyde was formed after adding one more hydrogen atom to the system. Finally, absorption of two hydrogen atoms to formaldehyde produces methanol molecule. This study is performed by using the all-electron mixed basis approach based on the time dependent density functional theory within the adiabatic local density approximation for an electronic ground-state configuration and the one-shot GW approximation for an electronicmore » excited state configuration.« less

SCF and CI calculations of the dipole moment function of ozone. [Self-Consistent Field and Configuration-Interaction

NASA Technical Reports Server (NTRS)

Curtiss, L. A.; Langhoff, S. R.; Carney, G. D.

1979-01-01

The constant and linear terms in a Taylor series expansion of the dipole moment function of the ground state of ozone are calculated with Cartesian Gaussian basis sets ranging in quality from minimal to double zeta plus polarization. Results are presented at both the self-consistent field and configuration-interaction levels. Although the algebraic signs of the linear dipole moment derivatives are all established to be positive, the absolute magnitudes of these quantities, as well as the infrared intensities calculated from them, vary considerably with the level of theory.

Spectral representation of the three-body Coulomb problem. I. Nonautoionizing doubly excited states of high angular momentum in helium

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

Eiglsperger, Johannes; Piraux, Bernard; Madronero, Javier

2010-04-15

We investigate high-lying doubly excited nonautoionizing states of helium with total angular momentum L=1,2,...,9 with the help of a configuration interaction approach. We provide highly precise nonrelativistic energies of these states and discuss the properties of the wave functions with respect to the particle exchange operator.

Quantum mechanical tunneling in the automerization of cyclobutadiene

NASA Astrophysics Data System (ADS)

Schoonmaker, R.; Lancaster, T.; Clark, S. J.

2018-03-01

Cyclobutadiene has a four-membered carbon ring with two double bonds, but this highly strained molecular configuration is almost square and, via a coordinated motion, the nuclei quantum mechanically tunnels through the high-energy square state to a configuration equivalent to the initial configuration under a 90° rotation. This results in a square ground state, comprising a superposition of two molecular configurations, that is driven by quantum tunneling. Using a quantum mechanical model, and an effective nuclear potential from density functional theory, we calculate the vibrational energy spectrum and the accompanying wavefunctions. We use the wavefunctions to identify the motions of the molecule and detail how different motions can enhance or suppress the tunneling rate. This is relevant for kinematics of tunneling-driven reactions, and we discuss these implications. We are also able to provide a qualitative account of how the molecule will respond to an external perturbation and how this may enhance or suppress infra-red-active vibrational transitions.

Quantum Chemistry on Quantum Computers: A Polynomial-Time Quantum Algorithm for Constructing the Wave Functions of Open-Shell Molecules.

PubMed

Sugisaki, Kenji; Yamamoto, Satoru; Nakazawa, Shigeaki; Toyota, Kazuo; Sato, Kazunobu; Shiomi, Daisuke; Takui, Takeji

2016-08-18

Quantum computers are capable to efficiently perform full configuration interaction (FCI) calculations of atoms and molecules by using the quantum phase estimation (QPE) algorithm. Because the success probability of the QPE depends on the overlap between approximate and exact wave functions, efficient methods to prepare accurate initial guess wave functions enough to have sufficiently large overlap with the exact ones are highly desired. Here, we propose a quantum algorithm to construct the wave function consisting of one configuration state function, which is suitable for the initial guess wave function in QPE-based FCI calculations of open-shell molecules, based on the addition theorem of angular momentum. The proposed quantum algorithm enables us to prepare the wave function consisting of an exponential number of Slater determinants only by a polynomial number of quantum operations.

Automatic Test, Configuration, and Repair of Cellular Arrays

DTIC Science & Technology

1975-06-01

one cell to loed any good cell that is not walled off by flawed cells. The loading Information which the computer sends to the array may select one...to loed that cell’s loader and function-specificatioi state bits. After the cell is loaded» it« loader state bits may specify which of the cell’s...Mechanism With Options FUNCTION-SPEC, STATE BITS D.OUT INO INI OUTO 0UT1 LOO LO PAGE 99 LOADER TIP BITS CHANGER ill LSTA S.U.IN S.R.IN

Bound states for an induced electric dipole in the presence of an azimuthal magnetic field and a disclination

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

Bakke, K.

2010-09-15

Based on the Wei-Han-Wei setup [H. Wei, R. Han, and X. Wei, Phys. Rev. Lett. 75, 2071 (1995)], where a neutral particle with an induced electric dipole moment interacts with a configuration of crossed electric and magnetic fields, in this paper we study the bound states that arise when we change the Wei-Han-Wei field configuration and consider a field configuration of crossed azimuthal magnetic field and a radial electric field. Moreover, we consider here a spin-half neutral particle and the presence of a linear topological defect called disclination. We obtain the bound states in two distinct cases: in the firstmore » case, we consider that the wave function of the neutral particle is well-behaved at the origin and vanishes at the asymptotic limit; in the second case, we consider the neutral particle confined to a parabolic potential like a quantum dot.« less

United States-China-India Relationship: An Analysis of the Emergence of a Strategic Triangle

DTIC Science & Technology

2007-12-14

rules of rational play. The shift from one pattern dynamic to another is a function of the attempts of the players to freeze a given configuration...It seeks only modest or no change in the international system (the relative power status of the major states, the rules governing interaction...

Second-Order Perturbation Theory for Generalized Active Space Self-Consistent-Field Wave Functions.

PubMed

Ma, Dongxia; Li Manni, Giovanni; Olsen, Jeppe; Gagliardi, Laura

2016-07-12

A multireference second-order perturbation theory approach based on the generalized active space self-consistent-field (GASSCF) wave function is presented. Compared with the complete active space (CAS) and restricted active space (RAS) wave functions, GAS wave functions are more flexible and can employ larger active spaces and/or different truncations of the configuration interaction expansion. With GASSCF, one can explore chemical systems that are not affordable with either CASSCF or RASSCF. Perturbation theory to second order on top of GAS wave functions (GASPT2) has been implemented to recover the remaining electron correlation. The method has been benchmarked by computing the chromium dimer ground-state potential energy curve. These calculations show that GASPT2 gives results similar to CASPT2 even with a configuration interaction expansion much smaller than the corresponding CAS expansion.

Probing Long-Range Configurations of Molecular Hydrogen

NASA Astrophysics Data System (ADS)

McCormack, Elizabeth

2011-05-01

Very long-range molecular configurations are of interest in a variety of contexts, for example, in the astro-chemistry of cold molecular clouds and in planetary atmospheres, including our own. Such states can be more than 10 times the size of the ground state and often possess energies above multiple ionization potentials and dissociation limits resulting in diverse and complex decay dynamics. Many of these configurations possess a double-well character arising from the interaction of molecular Rydberg states, repulsive doubly-excited states, and ionic states. The ion pair in hydrogen, an unusual molecular configuration consisting of one proton shrouded in a cloud of two electrons separated very far from the other proton, is notoriously difficult to create and study. We report results from on our investigation of such states using resonantly enhanced multi-photon ionization via the E,F v = 6, J = 0, 1, and 2 states to probe the H(n = 1) + H(n = 3) dissociation threshold energy region. Both molecular and atomic ion production were detected as a function of wavelength by using a time-of-flight mass spectrometer. Below threshold a series of highly excited vibrational levels of several long range states are observed. Above threshold broad resonances are observed with energies that agree well with the predictions of a mass-scaled Rydberg formula for bound states of the H+ H- ion pair. Measured linewidths, quantum defects, and rotational dependences are reported for ion pair principal quantum numbers in the range of n = 130 to 206. Our new results can be compared to recent experimental work using a different excitation scheme, which was the first spectroscopic observation of heavy Rydberg states in hydrogen, and new ab initio theoretical work. Supported by the National Science Foundation.

On reliable control system designs. Ph.D. Thesis; [actuators

NASA Technical Reports Server (NTRS)

Birdwell, J. D.

1978-01-01

A mathematical model for use in the design of reliable multivariable control systems is discussed with special emphasis on actuator failures and necessary actuator redundancy levels. The model consists of a linear time invariant discrete time dynamical system. Configuration changes in the system dynamics are governed by a Markov chain that includes transition probabilities from one configuration state to another. The performance index is a standard quadratic cost functional, over an infinite time interval. The actual system configuration can be deduced with a one step delay. The calculation of the optimal control law requires the solution of a set of highly coupled Riccati-like matrix difference equations. Results can be used for off-line studies relating the open loop dynamics, required performance, actuator mean time to failure, and functional or identical actuator redundancy, with and without feedback gain reconfiguration strategies.

Ab initio calculation of the electronic structures of the (7)Sigma+ ground and A (7)Pi and a (5)Sigma+ excited states of MnH.

PubMed

Tomonari, Mutsumi; Nagashima, Umpei; Hirano, Tsuneo

2009-04-21

Electronic structures and molecular constants of the ground (7)Sigma(+) and low-lying A (7)Pi and a (5)Sigma(+) electronic excited states of the MnH molecule were studied by multireference single and double excitation configuration interaction (MR-SDCI) with Davidson's correction (+Q) calculations under exact C(infinity v) symmetry using Slater-type basis sets. To correctly describe the (7)Sigma(+) electronic ground state, X (7)Sigma(+), at the MR-SDCI+Q calculation, we employed a large number of reference configurations in terms of the state-averaged complete active space self-consistent field (CASSCF) orbitals, taking into account the contribution from the B (7)Sigma(+) excited state. The A (7)Pi and a (5)Sigma(+) states can well be described by the MR-SDCI wave functions based on the CASSCF orbitals obtained for the lowest state only. In the MR-SDCI+Q, calculations of the X (7)Sigma(+), A (7)Pi, and a (5)Sigma(+) states required 16, 7, and 17 reference configurations, respectively. Molecular constants, i.e., r(e) and omega(e) of these states and excitation energy from the X (7)Sigma(+) state, obtained at the MR-SDCI+Q level, showed a good agreement with experimental values. The small remaining differences may be accounted for by taking relativistic effects into account.

Ab initio calculation of the electronic structures of the 7∑+ ground and A 7Π and a 5∑+ excited states of MnH

NASA Astrophysics Data System (ADS)

Tomonari, Mutsumi; Nagashima, Umpei; Hirano, Tsuneo

2009-04-01

Electronic structures and molecular constants of the ground ∑7+ and low-lying A 7Π and a ∑5+ electronic excited states of the MnH molecule were studied by multireference single and double excitation configuration interaction (MR-SDCI) with Davidson's correction (+Q) calculations under exact C∞v symmetry using Slater-type basis sets. To correctly describe the ∑7+ electronic ground state, X ∑7+, at the MR-SDCI+Q calculation, we employed a large number of reference configurations in terms of the state-averaged complete active space self-consistent field (CASSCF) orbitals, taking into account the contribution from the B ∑7+ excited state. The A 7Π and a ∑5+ states can well be described by the MR-SDCI wave functions based on the CASSCF orbitals obtained for the lowest state only. In the MR-SDCI+Q, calculations of the X ∑7+, A 7Π, and a ∑5+ states required 16, 7, and 17 reference configurations, respectively. Molecular constants, i.e., re and ωe of these states and excitation energy from the X ∑7+ state, obtained at the MR-SDCI+Q level, showed a good agreement with experimental values. The small remaining differences may be accounted for by taking relativistic effects into account.

Silicon photonic integrated circuits with electrically programmable non-volatile memory functions.

PubMed

Song, J-F; Lim, A E-J; Luo, X-S; Fang, Q; Li, C; Jia, L X; Tu, X-G; Huang, Y; Zhou, H-F; Liow, T-Y; Lo, G-Q

2016-09-19

Conventional silicon photonic integrated circuits do not normally possess memory functions, which require on-chip power in order to maintain circuit states in tuned or field-configured switching routes. In this context, we present an electrically programmable add/drop microring resonator with a wavelength shift of 426 pm between the ON/OFF states. Electrical pulses are used to control the choice of the state. Our experimental results show a wavelength shift of 2.8 pm/ms and a light intensity variation of ~0.12 dB/ms for a fixed wavelength in the OFF state. Theoretically, our device can accommodate up to 65 states of multi-level memory functions. Such memory functions can be integrated into wavelength division mutiplexing (WDM) filters and applied to optical routers and computing architectures fulfilling large data downloading demands.

The Consequences of Spin-Orbit Coupling on the 5d3 Electronic Configuration

NASA Astrophysics Data System (ADS)

Christianson, A. D.

The impact of spin-orbit coupling on collective properties of matter is of considerable interest. The most intensively investigated materials in this regard are Iridium-based transition metal oxides which exhibit a host of interesting ground states that originate from a 5d5 Jeff = 1/2 electronic configuration. Moving beyond the Jeff = 1/2 paradigm to other electronic configurations where spin-orbit coupling plays a prominent role is a key objective of ongoing research. Here we focus on several Osmium-based transition metal oxides such as NaOsO3, Cd2Os2O7, Ca3LiOsO6, Sr2ScOsO6, Ba2YOsO6, and Sr2FeOsO6, which are nominally in the 5d3 electronic configuration. Within the LS coupling picture and a strong octahedral crystal field, the 5d3 configuration is expected to be an orbital singlet and spin-orbit effects should be minimal. Nevertheless, our neutron and x-ray scattering investigations of these materials as well as investigations by other groups show dramatic effects of spin-orbit coupling including reduced moment magnetic order, enhanced spin-phonon coupling, and large spin gaps. In particular, the anisotropy induced by spin-orbit coupling tips the balance of the frustrated interactions and drives the selection of particular magnetic ground states. To understand the mechanism driving the spin-orbit effects, we have explored the ground state t2g manifold with resonant inelastic x-ray scattering and observe a spectrum inexplicable by an LS coupling picture. On the other hand, an intermediate coupling approach reveals that the ground state wave function is a J =3/2 configuration which answers the question of how strong spin-orbit coupling effects arise in 5d3 systems.

Microscopic study of low-lying spectra of Λ hypernuclei based on a beyond-mean-field approach with a covariant energy density functional

NASA Astrophysics Data System (ADS)

Mei, H.; Hagino, K.; Yao, J. M.; Motoba, T.

2015-06-01

We present a detailed formalism of the microscopic particle-rotor model for hypernuclear low-lying states based on a covariant density functional theory. In this method, the hypernuclear states are constructed by coupling a hyperon to low-lying states of the core nucleus, which are described by the generator coordinate method (GCM) with the particle number and angular momentum projections. We apply this method to study in detail the low-lying spectrum of C13Λ and Ne21Λ hypernuclei. We also briefly discuss the structure of Sm155Λ as an example of heavy deformed hypernuclei. It is shown that the low-lying excitation spectra with positive-parity states of the hypernuclei, which are dominated by Λ hyperon in the s orbital coupled to the core states, are similar to that for the corresponding core states, while the electric quadrupole transition strength, B (E 2 ) , from the 21+ state to the ground state is reduced according to the mass number of the hypernuclei. Our study indicates that the energy splitting between the first 1 /2- and 3 /2- hypernuclear states is generally small for all the hypernuclei which we study. However, their configurations depend much on the properties of a core nucleus, in particular on the sign of deformation parameter. That is, the first 1 /2- and 3 /2- states in Λ13C are dominated by a single configuration with Λ particle in the p -wave orbits and thus provide good candidates for a study of the Λ spin-orbit splitting. On the other hand, those states in the other hypernuclei exhibit a large configuration mixing and thus their energy difference cannot be interpreted as the spin-orbit splitting for the p orbits.

Configurational forces in electronic structure calculations using Kohn-Sham density functional theory

NASA Astrophysics Data System (ADS)

Motamarri, Phani; Gavini, Vikram

2018-04-01

We derive the expressions for configurational forces in Kohn-Sham density functional theory, which correspond to the generalized variational force computed as the derivative of the Kohn-Sham energy functional with respect to the position of a material point x . These configurational forces that result from the inner variations of the Kohn-Sham energy functional provide a unified framework to compute atomic forces as well as stress tensor for geometry optimization. Importantly, owing to the variational nature of the formulation, these configurational forces inherently account for the Pulay corrections. The formulation presented in this work treats both pseudopotential and all-electron calculations in a single framework, and employs a local variational real-space formulation of Kohn-Sham density functional theory (DFT) expressed in terms of the nonorthogonal wave functions that is amenable to reduced-order scaling techniques. We demonstrate the accuracy and performance of the proposed configurational force approach on benchmark all-electron and pseudopotential calculations conducted using higher-order finite-element discretization. To this end, we examine the rates of convergence of the finite-element discretization in the computed forces and stresses for various materials systems, and, further, verify the accuracy from finite differencing the energy. Wherever applicable, we also compare the forces and stresses with those obtained from Kohn-Sham DFT calculations employing plane-wave basis (pseudopotential calculations) and Gaussian basis (all-electron calculations). Finally, we verify the accuracy of the forces on large materials systems involving a metallic aluminum nanocluster containing 666 atoms and an alkane chain containing 902 atoms, where the Kohn-Sham electronic ground state is computed using a reduced-order scaling subspace projection technique [P. Motamarri and V. Gavini, Phys. Rev. B 90, 115127 (2014), 10.1103/PhysRevB.90.115127].

Atomic data and line intensities for the S V ion

NASA Astrophysics Data System (ADS)

Iorga, C.; Stancalie, V.

2017-05-01

The energy levels, oscillator strengths, spontaneous radiative decay rates, lifetimes and electron impact collision strengths have been obtained for the [ Ne ] 3s nl, [ Ne ] 3p nl, [ Ne ] 3d nl configurations belonging to S V ion, with n ≤ 7 and l ≤ 4, resulting in 567 fine-structure levels. The calculations have been performed within the fully relativistic Flexible Atomic Code (FAC, Gu, 2008) framework and the distorted wave approximation. To attain the desired accuracy for the levels energy, the valence-valence and valence-core correlations have been taken care of by including 96 configuration state functions (CSFs) in the model, reaching a total of 3147 fine-structure levels. Two separate calculations have been performed with the local central potential computed for two different average configurations. A third calculation is also performed without the addition of the core-excited states in the atomic model for completeness. The effects of slightly different mean configurations and valence-core correlations on the energy levels and decay rates are investigated. The collision data have been computed employing the relativistic distorted-wave method along with the atomic model containing the 96 CSFs and corresponding to the ground state mean configuration. The collision strengths corresponding to excitation from the first four fine-structure levels are given for five energy values of the scattered electron 2.65, 6.18, 11.02, 17.36, 25.43 Rydberg, plus an additional variable small energy value near the threshold. A collisional-radiative model has been employed to solve the rate equations for the populations of the 567 fine-structure levels, for a temperature of LogTE(K) = 5.2 corresponding to the maximum abundance of S V, and at densities 106-1016cm-3, assuming a Maxwellian electron energy distribution function and black body radiation of temperature 6000 K and dilution factor 0.35 for the photon distribution function. The main processes responsible for the level population variations are the electron-impact collisional excitation and the radiative decay along with their inverse processes. As a result, the level populations along with the spectral high-line intensity ratios are provided.

A multireference configuration interaction study of the low-lying electronic states of ClO[sub 2][sup +] and the [ital X] [sup 1][ital A][sub 1] state of ClO[sub 2][sup [minus

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

Peterson, K.A.; Werner, H.

1993-07-01

Near-equilibrium two-dimensional ([ital C][sub 2][ital v] symmetry) potential energy functions of the first seven electronic states of ClO[sub 2][sup +] and the ground [ital X] [sup 1][ital A][sub 1] electronic state of ClO[sub 2][sup [minus

Propositions for the Analysis of Commutation Phenomena and Modeling of Universal Motors Using the State Function Method

NASA Astrophysics Data System (ADS)

Niwa, Yuta; Akiyama, Yuji; Naruta, Tomokazu

We carried out FEM simulations for modeling ultra-high-speed universal motors by using the state function method and analyzed the phenomenon of commutator sparking, the characteristics of the air gap surface, and the contact condition or contact resistance of the brushes and commutator bars. Thus, we could quantitatively analyze commutator sparking and investigate the configuration of the iron core. The results of FEM analysis were used to develop a model for predicting the configuration of the iron core and for estimating the electromotive force generated by the transformer, armature reaction field, spark voltage, contact resistance between the rotating brushes, and changes in the gap permeance. The results of our simulation were experimental results. This confirmed the validity of our analysis method. Thus, an ultra-high-speed, high-capacity of 1.5kw motor rotating at 30,000rpm can be designed for use in vacuum cleaners.

Molecular wave function and effective adiabatic potentials calculated by extended multi-configuration time-dependent Hartree-Fock method

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

Kato, Tsuyoshi; Ide, Yoshihiro; Yamanouchi, Kaoru

We first calculate the ground-state molecular wave function of 1D model H{sub 2} molecule by solving the coupled equations of motion formulated in the extended multi-configuration time-dependent Hartree-Fock (MCTDHF) method by the imaginary time propagation. From the comparisons with the results obtained by the Born-Huang (BH) expansion method as well as with the exact wave function, we observe that the memory size required in the extended MCTDHF method is about two orders of magnitude smaller than in the BH expansion method to achieve the same accuracy for the total energy. Second, in order to provide a theoretical means to understandmore » dynamical behavior of the wave function, we propose to define effective adiabatic potential functions and compare them with the conventional adiabatic electronic potentials, although the notion of the adiabatic potentials is not used in the extended MCTDHF approach. From the comparison, we conclude that by calculating the effective potentials we may be able to predict the energy differences among electronic states even for a time-dependent system, e.g., time-dependent excitation energies, which would be difficult to be estimated within the BH expansion approach.« less

Phase-change memory function of correlated electrons in organic conductors

NASA Astrophysics Data System (ADS)

Oike, H.; Kagawa, F.; Ogawa, N.; Ueda, A.; Mori, H.; Kawasaki, M.; Tokura, Y.

2015-01-01

Phase-change memory (PCM), a promising candidate for next-generation nonvolatile memories, exploits quenched glassy and thermodynamically stable crystalline states as reversibly switchable state variables. We demonstrate PCM functions emerging from a charge-configuration degree of freedom in strongly correlated electron systems. Nonvolatile reversible switching between a high-resistivity charge-crystalline (or charge-ordered) state and a low-resistivity quenched state, charge glass, is achieved experimentally via heat pulses supplied by optical or electrical means in organic conductors θ -(BEDT-TTF)2X . Switching that is one order of magnitude faster is observed in another isostructural material that requires faster cooling to kinetically avoid charge crystallization, indicating that the material's critical cooling rate can be useful guidelines for pursuing a faster correlated-electron PCM function.

Radiation tolerant combinational logic cell

NASA Technical Reports Server (NTRS)

Maki, Gary R. (Inventor); Whitaker, Sterling (Inventor); Gambles, Jody W. (Inventor)

2009-01-01

A system has a reduced sensitivity to Single Event Upset and/or Single Event Transient(s) compared to traditional logic devices. In a particular embodiment, the system includes an input, a logic block, a bias stage, a state machine, and an output. The logic block is coupled to the input. The logic block is for implementing a logic function, receiving a data set via the input, and generating a result f by applying the data set to the logic function. The bias stage is coupled to the logic block. The bias stage is for receiving the result from the logic block and presenting it to the state machine. The state machine is coupled to the bias stage. The state machine is for receiving, via the bias stage, the result generated by the logic block. The state machine is configured to retain a state value for the system. The state value is typically based on the result generated by the logic block. The output is coupled to the state machine. The output is for providing the value stored by the state machine. Some embodiments of the invention produce dual rail outputs Q and Q'. The logic block typically contains combinational logic and is similar, in size and transistor configuration, to a conventional CMOS combinational logic design. However, only a very small portion of the circuits of these embodiments, is sensitive to Single Event Upset and/or Single Event Transients.

Charge-transfer excited states: Seeking a balanced and efficient wave function ansatz in variational Monte Carlo

DOE PAGES

Blunt, Nick S.; Neuscamman, Eric

2017-11-16

We present a simple and efficient wave function ansatz for the treatment of excited charge-transfer states in real-space quantum Monte Carlo methods. Using the recently-introduced variation-after-response method, this ansatz allows a crucial orbital optimization step to be performed beyond a configuration interaction singles expansion, while only requiring calculation of two Slater determinant objects. As a result, we demonstrate this ansatz for the illustrative example of the stretched LiF molecule, for a range of excited states of formaldehyde, and finally for the more challenging ethylene-tetrafluoroethylene molecule.

Solid state structure and absolute configuration of filifolinol acetate.

PubMed

Muñoz, Marcelo A; Urzúa, Alejandro; Echeverría, Javier; Modak, Brenda; Joseph-Nathan, Pedro

2011-06-01

Careful reevaluation of the 1H and 13C NMR spectroscopic data of filifolinol acetate (4) led to the reassignment of the C-10 and C-11 signals, as well as the gem-dimethyl signals. Single crystal X-ray analysis provided an independent structural confirmation of 4, and comparison of the experimental vibrational circular dichroism spectrum with calculations performed using density functional theory provided the absolute configuration of this 3H-spiro-1-benzofuran-2,1'-cyclohexane and related molecules.

Prediction of Protein Configurational Entropy (Popcoen).

PubMed

Goethe, Martin; Gleixner, Jan; Fita, Ignacio; Rubi, J Miguel

2018-03-13

A knowledge-based method for configurational entropy prediction of proteins is presented; this methodology is extremely fast, compared to previous approaches, because it does not involve any type of configurational sampling. Instead, the configurational entropy of a query fold is estimated by evaluating an artificial neural network, which was trained on molecular-dynamics simulations of ∼1000 proteins. The predicted entropy can be incorporated into a large class of protein software based on cost-function minimization/evaluation, in which configurational entropy is currently neglected for performance reasons. Software of this type is used for all major protein tasks such as structure predictions, proteins design, NMR and X-ray refinement, docking, and mutation effect predictions. Integrating the predicted entropy can yield a significant accuracy increase as we show exemplarily for native-state identification with the prominent protein software FoldX. The method has been termed Popcoen for Prediction of Protein Configurational Entropy. An implementation is freely available at http://fmc.ub.edu/popcoen/ .

Density functional theory calculations for the band gap and formation energy of Pr4-xCaxSi12O3+xN18-x; a highly disordered compound with low symmetry and a large cell size.

PubMed

Hong, Sung Un; Singh, Satendra Pal; Pyo, Myoungho; Park, Woon Bae; Sohn, Kee-Sun

2017-06-28

A novel oxynitride compound, Pr 4-x Ca x Si 12 O 3+x N 18-x , synthesized using a solid-state route has been characterized as a monoclinic structure in the C2 space group using Rietveld refinement on synchrotron powder X-ray diffraction data. The crystal structure of this compound was disordered due to the random distribution of Ca/Pr and N/O ions at various Wyckoff sites. A pragmatic approach for an ab initio calculation based on density function theory (DFT) for this disordered compound has been implemented to calculate an acceptable value of the band gap and formation energy. In general, for the DFT calculation of a disordered compound, a sufficiently large super cell and infinite variety of ensemble configurations is adopted to simulate the random distribution of ions; however, such an approach is time consuming and cost ineffective. Even a single unit cell model gave rise to 43 008 independent configurations as an input model for the DFT calculations. Since it was nearly impossible to calculate the formation energy and the band gap energy for all 43 008 configurations, an elitist non-dominated sorting genetic algorithm (NSGA-II) was employed to find the plausible configurations. In the NSGA-II, all 43 008 configurations were mathematically treated as genomes and the calculated band gap and the formation energy as the objective (fitness) function. Generalized gradient approximation (GGA) was first employed in the preliminary screening using NSGA-II, and thereafter a hybrid functional calculation (HSE06) was executed only for the most plausible GGA-relaxed configurations with lower formation and higher band gap energies. The final band gap energy (3.62 eV) obtained after averaging over the selected configurations, resembles closely the experimental band gap value (4.11 eV).

Aorta modeling with the element-based zero-stress state and isogeometric discretization

NASA Astrophysics Data System (ADS)

Takizawa, Kenji; Tezduyar, Tayfun E.; Sasaki, Takafumi

2017-02-01

Patient-specific arterial fluid-structure interaction computations, including aorta computations, require an estimation of the zero-stress state (ZSS), because the image-based arterial geometries do not come from a ZSS. We have earlier introduced a method for estimation of the element-based ZSS (EBZSS) in the context of finite element discretization of the arterial wall. The method has three main components. 1. An iterative method, which starts with a calculated initial guess, is used for computing the EBZSS such that when a given pressure load is applied, the image-based target shape is matched. 2. A method for straight-tube segments is used for computing the EBZSS so that we match the given diameter and longitudinal stretch in the target configuration and the "opening angle." 3. An element-based mapping between the artery and straight-tube is extracted from the mapping between the artery and straight-tube segments. This provides the mapping from the arterial configuration to the straight-tube configuration, and from the estimated EBZSS of the straight-tube configuration back to the arterial configuration, to be used as the initial guess for the iterative method that matches the image-based target shape. Here we present the version of the EBZSS estimation method with isogeometric wall discretization. With isogeometric discretization, we can obtain the element-based mapping directly, instead of extracting it from the mapping between the artery and straight-tube segments. That is because all we need for the element-based mapping, including the curvatures, can be obtained within an element. With NURBS basis functions, we may be able to achieve a similar level of accuracy as with the linear basis functions, but using larger-size and much fewer elements. Higher-order NURBS basis functions allow representation of more complex shapes within an element. To show how the new EBZSS estimation method performs, we first present 2D test computations with straight-tube configurations. Then we show how the method can be used in a 3D computation where the target geometry is coming from medical image of a human aorta.

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

Holdaway, David I. H., E-mail: d.holdaway@ucl.ac.uk; Olaya-Castro, Alexandra, E-mail: a.olaya@ucl.ac.uk; Collini, Elisabetta, E-mail: elisabetta.collini@unipd.it

We examine transient circular dichroism (TRCD) spectroscopy as a technique to investigate signatures of exciton coherence dynamics under the influence of structured vibrational environments. We consider a pump-probe configuration with a linearly polarized pump and a circularly polarized probe, with a variable angle θ between the two directions of propagation. In our theoretical formalism the signal is decomposed in chiral and achiral doorway and window functions. Using this formalism, we show that the chiral doorway component, which beats during the population time, can be isolated by comparing signals with different values of θ. As in the majority of time-resolved pump-probemore » spectroscopy, the overall TRCD response shows signatures of both excited and ground state dynamics. However, we demonstrate that the chiral doorway function has only a weak ground state contribution, which can generally be neglected if an impulsive pump pulse is used. These findings suggest that the pump-probe configuration of optical TRCD in the impulsive limit has the potential to unambiguously probe quantum coherence beating in the excited state. We present numerical results for theoretical signals in an example dimer system.« less

Coherence specific signal detection via chiral pump-probe spectroscopy.

PubMed

Holdaway, David I H; Collini, Elisabetta; Olaya-Castro, Alexandra

2016-05-21

We examine transient circular dichroism (TRCD) spectroscopy as a technique to investigate signatures of exciton coherence dynamics under the influence of structured vibrational environments. We consider a pump-probe configuration with a linearly polarized pump and a circularly polarized probe, with a variable angle θ between the two directions of propagation. In our theoretical formalism the signal is decomposed in chiral and achiral doorway and window functions. Using this formalism, we show that the chiral doorway component, which beats during the population time, can be isolated by comparing signals with different values of θ. As in the majority of time-resolved pump-probe spectroscopy, the overall TRCD response shows signatures of both excited and ground state dynamics. However, we demonstrate that the chiral doorway function has only a weak ground state contribution, which can generally be neglected if an impulsive pump pulse is used. These findings suggest that the pump-probe configuration of optical TRCD in the impulsive limit has the potential to unambiguously probe quantum coherence beating in the excited state. We present numerical results for theoretical signals in an example dimer system.

Unconventional supercapacitors from nanocarbon-based electrode materials to device configurations.

PubMed

Liu, Lili; Niu, Zhiqiang; Chen, Jun

2016-07-25

As energy storage devices, supercapacitors that are also called electrochemical capacitors possess high power density, excellent reversibility and long cycle life. The recent boom in electronic devices with different functions in transparent LED displays, stretchable electronic systems and artificial skin has increased the demand for supercapacitors to move towards light, thin, integrated macro- and micro-devices with transparent, flexible, stretchable, compressible and/or wearable abilities. The successful fabrication of such supercapacitors depends mainly on the preparation of innovative electrode materials and the design of unconventional supercapacitor configurations. Tremendous research efforts have been recently made to design and construct innovative nanocarbon-based electrode materials and supercapacitors with unconventional configurations. We review here recent developments in supercapacitors from nanocarbon-based electrode materials to device configurations. The advances in nanocarbon-based electrode materials mainly include the assembly technologies of macroscopic nanostructured electrodes with different dimensions of carbon nanotubes/nanofibers, graphene, mesoporous carbon, activated carbon, and their composites. The electrodes with macroscopic nanostructured carbon-based materials overcome the issues of low conductivity, poor mechanical properties, and limited dimensions that are faced by conventional methods. The configurational design of advanced supercapacitor devices is presented with six types of unconventional supercapacitor devices: flexible, micro-, stretchable, compressible, transparent and fiber supercapacitors. Such supercapacitors display unique configurations and excellent electrochemical performance at different states such as bending, stretching, compressing and/or folding. For example, all-solid-state simplified supercapacitors that are based on nanostructured graphene composite paper are able to maintain 95% of the original capacity at a 180° folding state. The progress made so far will guide further developments in the structural design of nanocarbon-based electrode materials and the configurational diversity of supercapacitor devices. Future developments and prospects in the controllable assembly of macroscopic nanostructured electrodes and the innovation of unconventional supercapacitor configurations are also discussed. This should shed light on the R&D of supercapacitors.

Functional rotation induced by alternating protonation states in the multidrug transporter AcrB: all-atom molecular dynamics simulations.

PubMed

Yamane, Tsutomu; Murakami, Satoshi; Ikeguchi, Mitsunori

2013-10-29

The multidrug transporter AcrB actively exports a wide variety of noxious compounds using proton-motive force as an energy source in Gram-negative bacteria. AcrB adopts an asymmetric structure comprising three protomers with different conformations that are sequentially converted during drug export; these cyclic conformational changes during drug export are referred to as functional rotation. To investigate functional rotation driven by proton-motive force, all-atom molecular dynamics simulations were performed. Using different protonation states for the titratable residues in the middle of the transmembrane domain, our simulations revealed the correlation between the specific protonation states and the side-chain configurations. Changing the protonation state for Asp408 induced a spontaneous structural transition, which suggests that the proton translocation stoichiometry may be one proton per functional rotation cycle. Furthermore, our simulations demonstrate that alternating the protonation states in the transmembrane domain induces functional rotation in the porter domain, which is primarily responsible for drug transport.

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.

Configurational entropy of polar glass formers and the effect of electric field on glass transition

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

Matyushov, Dmitry V., E-mail: dmitrym@asu.edu

2016-07-21

A model of low-temperature polar liquids is constructed that accounts for the configurational heat capacity, entropy, and the effect of a strong electric field on the glass transition. The model is based on the Padé-truncated perturbation expansions of the liquid state theory. Depending on parameters, it accommodates an ideal glass transition of vanishing configurational entropy and its avoidance, with a square-root divergent enumeration function at the point of its termination. A composite density-temperature parameter ρ{sup γ}/T, often used to represent combined pressure and temperature data, follows from the model. The theory is in good agreement with the experimental data formore » excess (over the crystal state) thermodynamics of molecular glass formers. We suggest that the Kauzmann entropy crisis might be a signature of vanishing configurational entropy of a subset of degrees of freedom, multipolar rotations in our model. This scenario has observable consequences: (i) a dynamical crossover of the relaxation time and (ii) the fragility index defined by the ratio of the excess heat capacity and excess entropy at the glass transition. The Kauzmann temperature of vanishing configurational entropy and the corresponding glass transition temperature shift upward when the electric field is applied. The temperature shift scales quadratically with the field strength.« less

Neutron single-particle strengths at N =40 , 42: Neutron knockout from Ni,7068 ground and isomeric states

NASA Astrophysics Data System (ADS)

Recchia, F.; Weisshaar, D.; Gade, A.; Tostevin, J. A.; Janssens, R. V. F.; Albers, M.; Bader, V. M.; Baugher, T.; Bazin, D.; Berryman, J. S.; Brown, B. A.; Campbell, C. M.; Carpenter, M. P.; Chen, J.; Chiara, C. J.; Crawford, H. L.; Hoffman, C. R.; Kondev, F. G.; Korichi, A.; Langer, C.; Lauritsen, T.; Liddick, S. N.; Lunderberg, E.; Noji, S.; Prokop, C.; Stroberg, S. R.; Suchyta, S.; Wimmer, K.; Zhu, S.

2016-11-01

The distribution of single-particle strength in Ni,6967 was characterized with one-neutron knockout reactions from intermediate-energy Ni,7068 secondary beams, selectively populating neutron-hole configurations at N =39 and 41, respectively. The spectroscopic strengths deduced from the measured partial cross sections to the individual final states, as tagged by their γ -ray decays, are used to identify and quantify neutron configurations in the wave functions. While 69Ni compares well with shell-model predictions, the results for 67Ni challenge the validity of current effective shell-model Hamiltonians by revealing discrepancies that cannot be explained so far. These results suggest that our understanding of the low-lying states in the neutron-rich, semimagic Ni isotopes may be incomplete and requires further investigation on both the experimental and theoretical sides.

Atomic Mechanism of Hybridization-Dependent Surface Reconstruction with Tailored Functionality in Hexagonal Multiferroics.

PubMed

Deng, Shiqing; Cheng, Shaobo; Xu, Changsong; Ge, Binghui; Sun, Xuefeng; Yu, Rong; Duan, Wenhui; Zhu, Jing

2017-08-16

The broken symmetry along with anomalous defect structures and charging conditions at multiferroics surface can alter both crystal structures and electronic configurations, bringing in emergent physical properties. Extraordinary surface states are induced into original mutually coupled order parameters in such strongly correlated oxides, which flourish in diverse properties but remain less explored. Here, we report the peculiar surface ferroelectric states and reconfigurable functionalities driven by the relaxation of surface and consequent changes in O 2p and Y 4d orbital (p-d) hybridization within a representative hexagonal multiferroics, YMnO 3 . An unprecedented surface reconstruction is achieved by tailored p-d hybridization coupling with in-plane oxygen vacancies, which is atomically revealed on the basis of the advantages of state-of-the-art aberration-corrected (scanning) transmission electron microscopy. Further ab initio density functional theory calculations verify the key roles of in-plane oxygen vacancies in modulating polarization properties and electronic structure, which should be regarded as the atomic multiferroic element. This surface configuration is found to induce tunable functionalities, such as surface ferromagnetism and conductivity. Meanwhile, the controversial origin of improper ferroelectricity that is unexpectedly free from critical size has also been atomically unraveled. Our findings provide new insights into the design and implementation of surface chemistry devices by simply controlling the oxygen stoichiometry, greatly advance our understandings of surface science in strongly correlated oxides, and enable exciting innovations and new technological functionality paradigms.

Tunnel magnetoresistance of ferrocene molecules

NASA Astrophysics Data System (ADS)

Matsuura, Yukihito

2018-01-01

The spin transport in ferrocene molecules has been examined by using the nonequilibrium Green's function formalism with density functional theory. The ferrocene molecules were sandwiched between the two nickel electrodes in a parallel magnetic configuration, which enhanced the current in comparison with that in an antiparallel spin state and resulting in tunnel magnetoresistance (TMR). The current, having an opposite spin state to that of the ferromagnetic electrode, was the main channel for electron transport. In addition, it became clear that ferrocenylene molecules, having a fulvalene structure with an extended π-conjugation, enhanced the TMR effect.

The Strange (Hi)story of Particles and Waves

NASA Astrophysics Data System (ADS)

Zeh, H. Dieter

2016-03-01

This is an attempt of a non-technical but conceptually consistent presentation of quantum theory in a historical context. While the first part is written for a general readership, Section 5 may appear a bit provocative to some quantum physicists. I argue that the single-particle wave functions of quantum mechanics have to be correctly interpreted as field modes that are "occupied once" (i.e. first excited states of the corresponding quantum oscillators in the case of boson fields). Multiple excitations lead to apparent many-particle wave functions, while the quantum states proper are defined by wave function(al)s on the "configuration" space of fundamental fields, or on another, as yet elusive, fundamental local basis.

Shape indexes for semi-automated detection of windbreaks in thematic tree cover maps from the central United States

Treesearch

Greg C. Liknes; Dacia M. Meneguzzo; Todd A. Kellerman

2017-01-01

Windbreaks are an important ecological resource across the large expanse of agricultural land in the central United States and are often planted in straight-line or L-shaped configurations to serve specific functions. As high-resolution (i.e., <5 m) land cover datasets become more available for these areas, semi-or fully-automated methods for distinguishing...

The self-consistent multiparticle-multihole configuration mixing. Motivations, state of the art and perspectives

NASA Astrophysics Data System (ADS)

Pillet, N.; Robin, C.; Dupuis, M.; Hupin, G.; Berger, J.-F.

2017-03-01

The main objective of this paper is to review the state of the art of the multiparticle-multihole configuration mixing approach which was proposed and implemented using the Gogny interaction ˜ 10 years ago. Various theoretical aspects are re-analyzed when a Hamiltonian description is chosen: the link with exact many-body theories, the impact of truncations in the multiconfigurational space, the importance of defining single-particle orbitals which are consistent with the correlations introduced in the many-body wave function, the role of the self-consistency, and more practically the numerical convergence algorithm. Several applications done with the phenomenological effective Gogny interaction are discussed. Finally, future directions to extend and generalize the method are discussed.

AB INITIO Investigations of the Magnetism in Diluted Magnetic Semiconductor Fe-DOPED GaN

NASA Astrophysics Data System (ADS)

Cheng, Jie; Zhou, Jing; Xu, Wei; Dong, Peng

2014-01-01

In this paper, we present a first principle investigation on Fe-doped GaN with wurtzite and zinc-blend structure using full potential density functional calculations. Data point out that the magnetic behavior of Fe-doped GaN system is strongly dependent on Fe doping configurations. In agreement with the experimental reports, and independently by doping, antiferromagnetism occurs in the zinc-blend structure, while in the wurtzite structure ferromagnetism depends on the Fe doping configurations. Detailed analyses combined with density of state calculations support the assignment that the ferromagnetism is closely related to the impurity band at the origin of the hybridization of Fe 3d and N 2p states in the Fe-doped GaN of wurtzite phase.

Ab initio study of the RbSr electronic structure: potential energy curves, transition dipole moments, and permanent electric dipole moments.

PubMed

Pototschnig, Johann V; Krois, Günter; Lackner, Florian; Ernst, Wolfgang E

2014-12-21

Excited states and the ground state of the diatomic molecule RbSr were calculated by post Hartree-Fock molecular orbital theory up to 22 000 cm(-1). We applied a multireference configuration interaction calculation based on multiconfigurational self-consistent field wave functions. Both methods made use of effective core potentials and core polarization potentials. Potential energy curves, transition dipole moments, and permanent electric dipole moments were determined for RbSr and could be compared with other recent calculations. We found a good agreement with experimental spectra, which have been obtained recently by helium nanodroplet isolation spectroscopy. For the lowest two asymptotes (Rb (5s (2)S) + Sr (5s4d (3)P°) and Rb (5p (2)P°) + Sr (5s(2) (1)S)), which exhibit a significant spin-orbit coupling, we included relativistic effects by two approaches, one applying the Breit-Pauli Hamiltonian to the multireference configuration interaction wave functions, the other combining a spin-orbit Hamiltonian and multireference configuration interaction potential energy curves. Using the results for the relativistic potential energy curves that correspond to the Rb (5s (2)S) + Sr (5s4d (3)P°) asymptote, we have simulated dispersed fluorescence spectra as they were recently measured in our lab. The comparison with experimental data allows to benchmark both methods and demonstrate that spin-orbit coupling has to be included for the lowest states of RbSr.

Accurate double many-body expansion potential energy surface for the 2(1)A' state of N2O.

PubMed

Li, Jing; Varandas, António J C

2014-08-28

An accurate double many-body expansion potential energy surface is reported for the 2(1)A' state of N2O. The new double many-body expansion (DMBE) form has been fitted to a wealth of ab initio points that have been calculated at the multi-reference configuration interaction level using the full-valence-complete-active-space wave function as reference and the cc-pVQZ basis set, and subsequently corrected semiempirically via double many-body expansion-scaled external correlation method to extrapolate the calculated energies to the limit of a complete basis set and, most importantly, the limit of an infinite configuration interaction expansion. The topographical features of the novel potential energy surface are then examined in detail and compared with corresponding attributes of other potential functions available in the literature. Exploratory trajectories have also been run on this DMBE form with the quasiclassical trajectory method, with the thermal rate constant so determined at room temperature significantly enhancing agreement with experimental data.

Calm Multi-Baryon Operators

NASA Astrophysics Data System (ADS)

Berkowitz, Evan; Nicholson, Amy; Chang, Chia Cheng; Rinaldi, Enrico; Clark, M. A.; Joó, Bálint; Kurth, Thorsten; Vranas, Pavlos; Walker-Loud, André

2018-03-01

There are many outstanding problems in nuclear physics which require input and guidance from lattice QCD calculations of few baryons systems. However, these calculations suffer from an exponentially bad signal-to-noise problem which has prevented a controlled extrapolation to the physical point. The variational method has been applied very successfully to two-meson systems, allowing for the extraction of the two-meson states very early in Euclidean time through the use of improved single hadron operators. The sheer numerical cost of using the same techniques in two-baryon systems has so far been prohibitive. We present an alternate strategy which offers some of the same advantages as the variational method while being significantly less numerically expensive. We first use the Matrix Prony method to form an optimal linear combination of single baryon interpolating fields generated from the same source and different sink interpolating fields. Very early in Euclidean time this optimal linear combination is numerically free of excited state contamination, so we coin it a calm baryon. This calm baryon operator is then used in the construction of the two-baryon correlation functions. To test this method, we perform calculations on the WM/JLab iso-clover gauge configurations at the SU(3) flavor symmetric point with mπ 800 MeV — the same configurations we have previously used for the calculation of two-nucleon correlation functions. We observe the calm baryon significantly removes the excited state contamination from the two-nucleon correlation function to as early a time as the single-nucleon is improved, provided non-local (displaced nucleon) sources are used. For the local two-nucleon correlation function (where both nucleons are created from the same space-time location) there is still improvement, but there is significant excited state contamination in the region the single calm baryon displays no excited state contamination.

The effect of different π-bridge configuration on bi-anchored triphenylamine and phenyl modified triphenylamine based dyes for dye sensitized solar cell (DSSC) application: A theoretical approach.

PubMed

Pounraj, P; Mohankumar, V; Pandian, M Senthil; Ramasamy, P

2018-01-01

Twenty eight bi-anchored triphenylamine (TH-1 to TH-14) and phenyl modified triphenylamine (PH-TH-1 to PH-TH-14) based metal free organic dyes are designed for DSSC application. The electronic effect of different π-bridge configurations in donor-π-bridge-acceptor (D-π-A) 2 structure was theoretically simulated and verified using density functional theory (DFT) and time dependent density functional theory (TD-DFT). The triphenylamine and phenyl modified triphenylamine groups are used as donor and cyanoacrylic acid group is used as acceptor. Thiophene and cyanovinyl groups are used as π-bridge. The ground state molecular structure was optimized by density functional theory and the electronic absorption spectra were calculated by time dependent density functional theory. The light harvesting efficiency (LHE), dye regeneration energy (ΔG reg ) and electron injection energy (ΔG inject ) are determined by computational examination. It is observed that, when the number of π-bridge increases, the band gap of the dye decreases. Also the absorption maximum and molar extinction coefficient of the dyes are increased. Theoretical result shows that the thiophene-cyanovinyl and thiophene-thiophene-cyanovinyl-cyanovinyl configurations give broader and red shifted absorption spectrum compared to other configurations. Also the results of phenyl modified triphenylamine (PH-TH) dyes clearly show better absorption and dye regeneration energy compared to TH dyes. Copyright © 2017 Elsevier Inc. All rights reserved.

On the valence fluctuation in the early actinide metals

DOE PAGES

Soderlind, P.; Landa, A.; Tobin, J. G.; ...

2015-12-15

In this study, recent X-ray measurements suggest a degree of valence fluctuation in plutonium and uranium intermetallics. We are applying a novel scheme, in conjunction with density functional theory, to predict 5f configuration fractions of states with valence fluctuations for the early actinide metals. For this purpose we perform constrained integer f-occupation calculations for the α phases of uranium, neptunium, and plutonium metals. For plutonium we also investigate the δ phase. The model predicts uranium and neptunium to be dominated by the f 3 and f 4 configurations, respectively, with only minor contributions from other configurations. For plutonium (both αmore » and δ phase) the scenario is dramatically different. Here, the calculations predict a relatively even distribution between three valence configurations. The δ phase has a greater configuration fraction of f 6 compared to that of the α phase. The theory is consistent with the interpretations of modern X-ray experiments and we present resonant X-ray emission spectroscopy results for α-uranium.« less

Ab initio study on the ground and low-lying states of BAlk (Alk = Li, Na, K) molecules.

PubMed

Xiao, Ke-La; Yang, Chuan-Lu; Wang, Mei-Shan; Ma, Xiao-Guang; Liu, Wen-Wang

2014-10-02

The potential energy curves (PECs) and dipole moment functions of (1)Π, (3)Π, (1)Σ(+), and (3)Σ(+) states of BAlk (Alk = Li, Na, K) are calculated using multireference configuration interaction method and large all-electron basis sets. The effects of inner-shell correlation electron for BAlk are considered. The ro-vibrational energy levels are obtained by solving the Schrödinger equation of nuclear motion based on the ab initio PECs. The spectroscopic parameters are determined from the ro-vibrational levels with Dunham expansion. The PECs are fitted into analytical potential energy functions using the Morse long-range potential function. The dipole moment functions for the states of BAlk are presented. The transition dipole moments for (1)Σ(+) → (1)Π and (3)Σ(+) → (3)Π states of BAlk are obtained. The interactions between the outermost electron of Alk and B 2p electrons for (1)Π, (3)Π, (1)Σ(+), and (3)Σ(+) states are also analyzed, respectively.

Aerodynamic interference effects on tilting proprotor aircraft. [using the Green function method

NASA Technical Reports Server (NTRS)

Soohoo, P.; Morino, L.; Noll, R. B.; Ham, N. D.

1977-01-01

The Green's function method was used to study tilting proprotor aircraft aerodynamics with particular application to the problem of the mutual interference of the wing-fuselage-tail-rotor wake configuration. While the formulation is valid for fully unsteady rotor aerodynamics, attention was directed to steady state aerodynamics, which was achieved by replacing the rotor with the actuator disk approximation. The use of an actuator disk analysis introduced a mathematical singularity into the formulation; this problem was studied and resolved. The pressure distribution, lift, and pitching moment were obtained for an XV-15 wing-fuselage-tail rotor configuration at various flight conditions. For the flight configurations explored, the effects of the rotor wake interference on the XV-15 tilt rotor aircraft yielded a reduction in the total lift and an increase in the nose-down pitching moment. This method provides an analytical capability that is simple to apply and can be used to investigate fuselage-tail rotor wake interference as well as to explore other rotor design problem areas.

Electron Localization States in Asymmetric Shape Carbon Nanotubes Caused by Hydrogen Adsorption

NASA Astrophysics Data System (ADS)

Pan, L. J.; Chen, W. G.

2017-12-01

In this paper, we presented pseudopotential-based density functional theory studies on energy, structure, energy band structure of hydrogenated single-walled carbon nanotube. The stability of the configuration mainly depends on hydrogen coverage. According to the adsorption energies, the stability deteriorates with the increase of the hydrogen adsorption. The cross section of configurations become various shapes such as “beetle” or “lip” appearance without the balanced effects of hydrogen atoms. We also explored the energy band structures of configurations in three typical adsorption patterns, showing that the disparate trends of energy band gap as the hydrogen atoms concentrate. For C32H24, the band gap may reach the large value of 2.79 eV for the adsorption pattern A configuration and reduce to be zero for the adsorption pattern C case, the values of band gap for pattern A configurations decrease, which is opposite of the pattern B configurations as the adsorption hydrogen becomes more disperse. It is deduced that the hydrogen adsorption has significant effect on the electrical properties of the carbon nanotube.

Neutron single-particle strengths at N = 40 , 42: Neutron knockout from Ni 68 , 70 ground and isomeric states

DOE PAGES

Recchia, F.; Weisshaar, D.; Gade, A.; ...

2016-11-28

The distribution of single-particle strength in 67,69Ni was characterized with one-neutron knockout reactions from intermediate-energy 68,70Ni secondary beams, selectively populating neutron-hole configurations at N = 39 and 41, respectively. The spectroscopic strengths deduced from the measured partial cross sections to the individual final states, as tagged by their γ-ray decays, is used to identify and quantify neutron configurations in the wave functions. While 69Ni compares well to shell-model predictions, the results for 67Ni challenge the validity of current effective shell-model Hamiltonians by revealing discrepancies that cannot be explained so far. Furthermore, these results suggest that our understanding of the low-lyingmore » states in the neutron-rich, semi-magic Ni isotopes may be incomplete and requires further investigation on both the experimental and theoretical sides.« less

Monte Carlo method for computing density of states and quench probability of potential energy and enthalpy landscapes.

PubMed

Mauro, John C; Loucks, Roger J; Balakrishnan, Jitendra; Raghavan, Srikanth

2007-05-21

The thermodynamics and kinetics of a many-body system can be described in terms of a potential energy landscape in multidimensional configuration space. The partition function of such a landscape can be written in terms of a density of states, which can be computed using a variety of Monte Carlo techniques. In this paper, a new self-consistent Monte Carlo method for computing density of states is described that uses importance sampling and a multiplicative update factor to achieve rapid convergence. The technique is then applied to compute the equilibrium quench probability of the various inherent structures (minima) in the landscape. The quench probability depends on both the potential energy of the inherent structure and the volume of its corresponding basin in configuration space. Finally, the methodology is extended to the isothermal-isobaric ensemble in order to compute inherent structure quench probabilities in an enthalpy landscape.

Cosmic clustering

DOE PAGES

Anninos, Dionysios; Denef, Frederik

2016-06-30

We show that the late time Hartle-Hawking wave function for a free massless scalar in a fixed de Sitter background encodes a sharp ultrametric structure for the standard Euclidean distance on the space of field configurations. This implies a hierarchical, tree-like organization of the state space, reflecting its genesis as a branched diffusion process. In conclusion, an equivalent mathematical structure organizes the state space of the Sherrington-Kirkpatrick model of a spin glass.

Lattice NRQCD study of S- and P-wave bottomonium states in a thermal medium with Nf=2 +1 light flavors

NASA Astrophysics Data System (ADS)

Kim, Seyong; Petreczky, Peter; Rothkopf, Alexander

2015-03-01

We investigate the properties of S - and P -wave bottomonium states in the vicinity of the deconfinement transition temperature. The light degrees of freedom are represented by dynamical lattice quantum chromodynamics (QCD) configurations of the HotQCD collaboration with Nf=2 +1 flavors. Bottomonium correlators are obtained from bottom quark propagators, computed in nonrelativistic QCD under the background of these gauge field configurations. The spectral functions for the 3S1 (ϒ ) and 3P1 (χb 1) channel are extracted from the Euclidean time correlators using a novel Bayesian approach in the temperature region 140 MeV ≤T ≤249 MeV and the results are contrasted to those from the standard maximum entropy method. We find that the new Bayesian approach is far superior to the maximum entropy method. It enables us to study reliably the presence or absence of the lowest state signal in the spectral function of a certain channel, even under the limitations present in the finite temperature setup. We find that χb 1 survives up to T =249 MeV , the highest temperature considered in our study, and put stringent constraints on the size of the medium modification of ϒ and χb 1 states.

Shape resonances of Be- and Mg- investigated with the method of analytic continuation

NASA Astrophysics Data System (ADS)

Čurík, Roman; Paidarová, I.; Horáček, J.

2018-05-01

The regularized method of analytic continuation is used to study the low-energy negative-ion states of beryllium (configuration 2 s2ɛ p 2P ) and magnesium (configuration 3 s2ɛ p 2P ) atoms. The method applies an additional perturbation potential and requires only routine bound-state multi-electron quantum calculations. Such computations are accessible by most of the free or commercial quantum chemistry software available for atoms and molecules. The perturbation potential is implemented as a spherical Gaussian function with a fixed width. Stability of the analytic continuation technique with respect to the width and with respect to the input range of electron affinities is studied in detail. The computed resonance parameters Er=0.282 eV, Γ =0.316 eV for the 2 p state of Be- and Er=0.188 eV, Γ =0.167 for the 3 p state of Mg- agree well with the best results obtained by much more elaborate and computationally demanding present-day methods.

CO2 adsorption on gas-phase Cu4-xPtx (x = 0-4) clusters: a DFT study.

PubMed

Gálvez-González, Luis E; Juárez-Sánchez, J Octavio; Pacheco-Contreras, Rafael; Garzón, Ignacio L; Paz-Borbón, Lauro Oliver; Posada-Amarillas, Alvaro

2018-06-13

Transition and noble metal clusters have proven to be critical novel materials, potentially offering major advantages over conventional catalysts in a range of value-added catalytic processess such as carbon dioxide transformation to methanol. In this work, a systematic computational study of CO2 adsorption on gas-phase Cu4-xPtx (x = 0-4) clusters is performed. An exhaustive potential energy surface exploration is initially performed using our recent density functional theory basin-hopping global optimization implementation. Ground-state and low-lying energy isomers are identified for Cu4-xPtx clusters. Secondly, a CO2 molecule adsorption process is analyzed on the ground-state Cu4-xPtx configurations, as a function of cluster composition. Our results show that the gas-phase linear CO2 molecule is deformed upon adsorption, with its bend angle varying from about 132° to 139°. Cu4-xPtx cluster geometries remain unchanged after CO2 adsorption, with the exception of Cu3Pt1 and Pt4 clusters. For these particular cases, a structural conversion between the ground-state geometry and the corresponding first isomer configurations is found to be assisted by the CO2 adsorption. For all clusters, the energy barriers between the ground-state and first isomer structures are explored. Our calculated CO2 adsorption energies are found to be larger for Pt-rich clusters, exhibiting a volcano-type plot. The overall effect of a hybrid functional including dispersion forces is also discussed.

On-orbit assembly of a team of flexible spacecraft using potential field based method

NASA Astrophysics Data System (ADS)

Chen, Ti; Wen, Hao; Hu, Haiyan; Jin, Dongping

2017-04-01

In this paper, a novel control strategy is developed based on artificial potential field for the on-orbit autonomous assembly of four flexible spacecraft without inter-member collision. Each flexible spacecraft is simplified as a hub-beam model with truncated beam modes in the floating frame of reference and the communication graph among the four spacecraft is assumed to be a ring topology. The four spacecraft are driven to a pre-assembly configuration first and then to the assembly configuration. In order to design the artificial potential field for the first step, each spacecraft is outlined by an ellipse and a virtual leader of circle is introduced. The potential field mainly depends on the attitude error between the flexible spacecraft and its neighbor, the radial Euclidian distance between the ellipse and the circle and the classical Euclidian distance between the centers of the ellipse and the circle. It can be demonstrated that there are no local minima for the potential function and the global minimum is zero. If the function is equal to zero, the solution is not a certain state, but a set. All the states in the set are corresponding to the desired configurations. The Lyapunov analysis guarantees that the four spacecraft asymptotically converge to the target configuration. Moreover, the other potential field is also included to avoid the inter-member collision. In the control design of the second step, only small modification is made for the controller in the first step. Finally, the successful application of the proposed control law to the assembly mission is verified by two case studies.

Reconfigurable Fault Tolerance for FPGAs

NASA Technical Reports Server (NTRS)

Shuler, Robert, Jr.

2010-01-01

The invention allows a field-programmable gate array (FPGA) or similar device to be efficiently reconfigured in whole or in part to provide higher capacity, non-redundant operation. The redundant device consists of functional units such as adders or multipliers, configuration memory for the functional units, a programmable routing method, configuration memory for the routing method, and various other features such as block RAM, I/O (random access memory, input/output) capability, dedicated carry logic, etc. The redundant device has three identical sets of functional units and routing resources and majority voters that correct errors. The configuration memory may or may not be redundant, depending on need. For example, SRAM-based FPGAs will need some type of radiation-tolerant configuration memory, or they will need triple-redundant configuration memory. Flash or anti-fuse devices will generally not need redundant configuration memory. Some means of loading and verifying the configuration memory is also required. These are all components of the pre-existing redundant FPGA. This innovation modifies the voter to accept a MODE input, which specifies whether ordinary voting is to occur, or if redundancy is to be split. Generally, additional routing resources will also be required to pass data between sections of the device created by splitting the redundancy. In redundancy mode, the voters produce an output corresponding to the two inputs that agree, in the usual fashion. In the split mode, the voters select just one input and convey this to the output, ignoring the other inputs. In a dual-redundant system (as opposed to triple-redundant), instead of a voter, there is some means to latch or gate a state update only when both inputs agree. In this case, the invention would require modification of the latch or gate so that it would operate normally in redundant mode, and would separately latch or gate the inputs in non-redundant mode.

Effective Collision Strengths for Fine-structure Transitions in Si VII

NASA Astrophysics Data System (ADS)

Sossah, A. M.; Tayal, S. S.

2014-05-01

The effective collision strengths for electron-impact excitation of fine-structure transitions in Si VII are calculated as a function of electron temperature in the range 5000-2,000,000 K. The B-spline Breit-Pauli R-matrix method has been used to calculate collision strengths by electron impact. The target wave functions have been obtained using the multi-configuration Hartree-Fock method with term-dependent non-orthogonal orbitals. The 92 fine-structure levels belonging to the 46 LS states of 2s 22p 4, 2s2p 5, 2p 6, 2s 22p 33s, 2s 22p 33p, 2s 22p 33d, and 2s2p 43s configurations are included in our calculations of oscillator strengths and collision strengths. There are 4186 possible fine-structure allowed and forbidden transitions among the 92 levels. The present excitation energies, oscillator strengths, and collision strengths have been compared with previous theoretical results and available experimental data. Generally, a good agreement is found with the 6 LS-state close-coupling approximation results of Butler & Zeippen and the 44 LS-state distorted wave calculation of Bhatia & Landi.

A multiconfigurational time-dependent Hartree-Fock method for excited electronic states. I. General formalism and application to open-shell states.

PubMed

Miranda, R P; Fisher, A J; Stella, L; Horsfield, A P

2011-06-28

The solution of the time-dependent Schrödinger equation for systems of interacting electrons is generally a prohibitive task, for which approximate methods are necessary. Popular approaches, such as the time-dependent Hartree-Fock (TDHF) approximation and time-dependent density functional theory (TDDFT), are essentially single-configurational schemes. TDHF is by construction incapable of fully accounting for the excited character of the electronic states involved in many physical processes of interest; TDDFT, although exact in principle, is limited by the currently available exchange-correlation functionals. On the other hand, multiconfigurational methods, such as the multiconfigurational time-dependent Hartree-Fock (MCTDHF) approach, provide an accurate description of the excited states and can be systematically improved. However, the computational cost becomes prohibitive as the number of degrees of freedom increases, and thus, at present, the MCTDHF method is only practical for few-electron systems. In this work, we propose an alternative approach which effectively establishes a compromise between efficiency and accuracy, by retaining the smallest possible number of configurations that catches the essential features of the electronic wavefunction. Based on a time-dependent variational principle, we derive the MCTDHF working equation for a multiconfigurational expansion with fixed coefficients and specialise to the case of general open-shell states, which are relevant for many physical processes of interest.

Ab initio multireference study of the BN molecule

NASA Technical Reports Server (NTRS)

Martin, J. M. L.; Lee, Timothy J.; Scuseria, Gustavo E.; Taylor, Peter R.

1992-01-01

The lowest 1Sigma(+) and 3Pi states of the BN molecule are studied using multireference configuration interaction (MRCI) and averaged coupled-pair functional (ACPF) methods and large atomic natural orbital (ANO) basis sets, as well as several coupled cluster methods. Our calculations strongly support a 3Pi ground state, but the a1Sigma(+) state lies only 381 +/- 100/cm higher. The a1Sigma(+) state wave function exhibits strong multireference character and, consequently, the predictions of the perturbationally-based single-reference CCSD(T) coupled cluster method are not as reliable in this case as the multireference results. The theoretical predictions for the spectroscopic constants of BN are in good agreement with experiment for the Chi3Pi state, but strongly suggest a misassignment of the fundamental vibrational frequency for the a1Sigma(+) state.

A first principle study of graphene functionalized with hydroxyl, nitrile, or methyl groups

NASA Astrophysics Data System (ADS)

Barhoumi, M.; Rocca, D.; Said, M.; Lebègue, S.

2017-01-01

By means of ab initio calculations, we study the functionalization of graphene by different chemical groups such as hydroxyl, nitrile, or methyl. Two extreme cases of functionalization are considered: a single group on a supercell of graphene and a sheet of graphene fully functionalized. Once the equilibrium geometry is obtained by density functional theory, we found that the systems are metallic when a single group is attached to the sheet of graphene. With the exception of the nitrile functionalized boat configuration, a large bandgap is obtained at full coverage. Specifically, by using the GW approximation, our calculated bandgaps are direct and range between 5.0 and 5.5 eV for different configurations of hydroxyl functionalized graphene. An indirect GW bandgap of 6.50 eV was found in nitrile functionalized graphene while the methyl group functionalization leads to a direct bandgap with a value of 4.50 eV. Since in the two limiting cases of minimal and full coverage, the electronic structure changes drastically from a metal to a wide bandgap semiconductor, a series of intermediate states might be expected by tuning the amount of functionalization with these different groups.

Study of the low energy spectrum of titanium by using QMC methods

NASA Astrophysics Data System (ADS)

Buendía, E.; Caballero, M. A.; Gálvez, F. J.

2018-02-01

We study the ground state and the low energy excited states of Ti. Each variational wave function is a product of a Jastrow correlation factor by a model function obtained within the parameterized optimized effective potential (POEP) framework by using a configuration mixing. Near degeneracy effects between the orbitals 4s and 4p, as well as excitations to the 3d orbital due to the strong competition between 4s and 3d orbitals in transition metal atoms are taken into account. All electron calculations have been carried out by using quantum Monte Carlo techniques, variational and diffusion.

The ground states of iron(III) porphines: role of entropy-enthalpy compensation, Fermi correlation, dispersion, and zero-point energies.

PubMed

Kepp, Kasper P

2011-10-01

Porphyrins are much studied due to their biochemical relevance and many applications. The density functional TPSSh has previously accurately described the energy of close-lying electronic states of transition metal systems such as porphyrins. However, a recent study questioned this conclusion based on calculations of five iron(III) porphines. Here, we compute the geometries of 80 different electronic configurations and the free energies of the most stable configurations with the functionals TPSSh, TPSS, and B3LYP. Zero-point energies and entropy favor high-spin by ~4kJ/mol and 0-10kJ/mol, respectively. When these effects are included, and all electronic configurations are evaluated, TPSSh correctly predicts the spin of all the four difficult phenylporphine cases and is within the lower bound of uncertainty of any known theoretical method for the fifth, iron(III) chloroporphine. Dispersion computed with DFT-D3 favors low-spin by 3-53kJ/mol (TPSSh) or 4-15kJ/mol (B3LYP) due to the attractive r(-6) term and the shorter distances in low-spin. The very large and diverse corrections from TPSS and TPSSh seem less consistent with the similarity of the systems than when calculated from B3LYP. If the functional-specific corrections are used, B3LYP and TPSSh are of equal accuracy, and TPSS is much worse, whereas if the physically reasonable B3LYP-computed dispersion effect is used for all functionals, TPSSh is accurate for all systems. B3LYP is significantly more accurate when dispersion is added, confirming previous results. Copyright © 2011 Elsevier Inc. All rights reserved.

Skyrme RPA description of γ-vibrational states in rare-earth nuclei

NASA Astrophysics Data System (ADS)

Nesterenko, V. O.; Kartavenko, V. G.; Kleinig, W.; Kvasil, J.; Repko, A.; Jolos, R. V.; Reinhard, P.-G.

2016-01-01

The lowest γ-vibrational states with Kπ = 2+γ in well-deformed Dy, Er and Yb isotopes are investigated within the self-consistent separable quasiparticle random-phase-approximation (QRPA) approach based on the Skyrme functional. The energies Eγ and reduced transition probabilities B(E2)γ of the states are calculated with the Skyrme force SV-mas10. We demonstrate the strong effect of the pairing blocking on the energies of γ-vibrational states. It is also shown that collectivity of γ-vibrational states is strictly determined by keeping the Nilsson selection rules in the corresponding lowest 2qp configurations.

Anatomy of quantum critical wave functions in dissipative impurity problems

NASA Astrophysics Data System (ADS)

Blunden-Codd, Zach; Bera, Soumya; Bruognolo, Benedikt; Linden, Nils-Oliver; Chin, Alex W.; von Delft, Jan; Nazir, Ahsan; Florens, Serge

2017-02-01

Quantum phase transitions reflect singular changes taking place in a many-body ground state; however, computing and analyzing large-scale critical wave functions constitutes a formidable challenge. Physical insights into the sub-Ohmic spin-boson model are provided by the coherent-state expansion (CSE), which represents the wave function by a linear combination of classically displaced configurations. We find that the distribution of low-energy displacements displays an emergent symmetry in the absence of spontaneous symmetry breaking while experiencing strong fluctuations of the order parameter near the quantum critical point. Quantum criticality provides two strong fingerprints in critical low-energy modes: an algebraic decay of the average displacement and a constant universal average squeezing amplitude. These observations, confirmed by extensive variational matrix-product-state (VMPS) simulations and field theory arguments, offer precious clues into the microscopics of critical many-body states in quantum impurity models.

Recent progress in density functional theory

NASA Astrophysics Data System (ADS)

Truhlar, Donald

2014-03-01

Ongoing work involves several areas of density functional theory: new methods for computing electronic excitation energies, including a new way to remove spin contamination in the spin-flip Tamm-Dancoff approximation and a configuration-interaction-corrected Tamm-Dancoff Approximation for treating conical intersections; new ways to treat open-shell states, including a reinterpreted broken-symmetry method and multi-configuration Kohn-Sham theory; a new exchange-correlation functional; new tests of density functional theory against databases for electronic transition energies and molecules and solids containing metal atoms; and applications. A selection of results will be presented. I am grateful to the following collaborators for contributions to the ongoing work: Boris Averkiev, Rebecca Carlson, Laura Fernandez, Laura Gagliardi, Chad Hoyer, Francesc Illas, Miho Isegawa, Shaohong Li, Giovanni Li Manni, Sijie Luo, Dongxia Ma, Remi Maurice, Rubén Means-Pañeda, Roberto Peverati, Nora Planas, Prasenjit Seal, Pragya Verma, Bo Wang, Xuefei Xu, Ke R. Yang, Haoyu Yu, Wenjing Zhang, and Jingjing Zheng. Supported in part by the AFOSR and U.S. DOE.

Perspective on Diabatic Models of Chemical Reactivity as Illustrated by the Gas-Phase SN2 Reaction of Acetate Ion with 1,2-Dichloroethane

PubMed Central

Valero, Rosendo; Song, Lingchun; Gao, Jiali; Truhlar, Donald G.

2009-01-01

Diabatic models are widely employed for studying chemical reactivity in condensed phases and enzymes, but there has been little discussion of the pros and cons of various diabatic representations for this purpose. Here we discuss and contrast six different schemes for computing diabatic potentials for a charge rearrangement reaction. They include (i) the variational diabatic configurations (VDC) constructed by variationally optimizing individual valence bond structures and (ii) the consistent diabatic configurations (CDC) obtained by variationally optimizing the ground-state adiabatic energy, both in the nonorthogonal molecular orbital valence bond (MOVB) method, along with the orthogonalized (iii) VDC-MOVB and (iv) CDC-MOVB models. In addition, we consider (v) the fourfold way (based on diabatic molecular orbitals and configuration uniformity), and (vi) empirical valence bond (EVB) theory. To make the considerations concrete, we calculate diabatic electronic states and diabatic potential energies along the reaction path that connects the reactant and the product ion-molecule complexes of the gas-phase bimolecular nucleophilic substitution (SN2) reaction of 1,2-dichloethane (DCE) with acetate ion, which is a model reaction corresponding to the reaction catalyzed by haloalkane dehalogenase. We utilize ab initio block-localized molecular orbital theory to construct the MOVB diabatic states and ab initio multi-configuration quasidegenerate perturbation theory to construct the fourfold-way diabatic states; the latter are calculated at reaction path geometries obtained with the M06-2X density functional. The EVB diabatic states are computed with parameters taken from the literature. The MOVB and fourfold-way adiabatic and diabatic potential energy profiles along the reaction path are in qualitative but not quantitative agreement with each other. In order to validate that these wave-function-based diabatic states are qualitatively correct, we show that the reaction energy and barrier for the adiabatic ground state, obtained with these methods, agree reasonably well with the results of high-level calculations using the composite G3SX and G3SX(MP3) methods and the BMC-CCSD multi-coefficient correlation method. However, a comparison of the EVB gas-phase adiabatic ground-state reaction path with those obtained from MOVB and with the fourfold way reveals that the EVB reaction path geometries show a systematic shift towards the products region, and that the EVB lowest-energy path has a much lower barrier. The free energies of solvation and activation energy in water reported from dynamical calculations based on EVB also imply a low activation barrier in the gas phase. In addition, calculations of the free energy of solvation using the recently proposed SM8 continuum solvation model with CM4M partial atomic charges lead to an activation barrier in reasonable agreement with experiment only when the geometries and the gas-phase barrier are those obtained from electronic structure calculations, i.e., methods i–v. These comparisons show the danger of basing the diabatic states on molecular mechanics without the explicit calculation of electronic wave functions. Furthermore, comparison of schemes i–v with one another shows that significantly different quantitative results can be obtained by using different methods for extracting diabatic states from wave function calculations, and it is important for each user to justify the choice of diabatization method in the context of its intended use. PMID:20047005

Embedding of Cortical Representations by the Superficial Patch System

PubMed Central

Da Costa, Nuno M. A.; Girardin, Cyrille C.; Naaman, Shmuel; Omer, David B.; Ruesch, Elisha; Grinvald, Amiram; Douglas, Rodney J.

2011-01-01

Pyramidal cells in layers 2 and 3 of the neocortex of many species collectively form a clustered system of lateral axonal projections (the superficial patch system—Lund JS, Angelucci A, Bressloff PC. 2003. Anatomical substrates for functional columns in macaque monkey primary visual cortex. Cereb Cortex. 13:15–24. or daisy architecture—Douglas RJ, Martin KAC. 2004. Neuronal circuits of the neocortex. Annu Rev Neurosci. 27:419–451.), but the function performed by this general feature of the cortical architecture remains obscure. By comparing the spatial configuration of labeled patches with the configuration of responses to drifting grating stimuli, we found the spatial organizations both of the patch system and of the cortical response to be highly conserved between cat and monkey primary visual cortex. More importantly, the configuration of the superficial patch system is directly reflected in the arrangement of function across monkey primary visual cortex. Our results indicate a close relationship between the structure of the superficial patch system and cortical responses encoding a single value across the surface of visual cortex (self-consistent states). This relationship is consistent with the spontaneous emergence of orientation response–like activity patterns during ongoing cortical activity (Kenet T, Bibitchkov D, Tsodyks M, Grinvald A, Arieli A. 2003. Spontaneously emerging cortical representations of visual attributes. Nature. 425:954–956.). We conclude that the superficial patch system is the physical encoding of self-consistent cortical states, and that a set of concurrently labeled patches participate in a network of mutually consistent representations of cortical input. PMID:21383233

Spin-adapted open-shell random phase approximation and time-dependent density functional theory. I. Theory.

PubMed

Li, Zhendong; Liu, Wenjian

2010-08-14

The spin-adaptation of single-reference quantum chemical methods for excited states of open-shell systems has been nontrivial. The primary reason is that the configuration space, generated by a truncated rank of excitations from only one component of a reference multiplet, is spin-incomplete. Those "missing" configurations are of higher ranks and can, in principle, be recaptured by a particular class of excitation operators. However, the resulting formalisms are then quite involved and there are situations [e.g., time-dependent density functional theory (TD-DFT) under the adiabatic approximation] that prevent one from doing so. To solve this issue, we propose here a tensor-coupling scheme that invokes all the components of a reference multiplet (i.e., a tensor reference) rather than increases the excitation ranks. A minimal spin-adapted n-tuply excited configuration space can readily be constructed by tensor products between the n-tuple tensor excitation operators and the chosen tensor reference. Further combined with the tensor equation-of-motion formalism, very compact expressions for excitation energies can be obtained. As a first application of this general idea, a spin-adapted open-shell random phase approximation is first developed. The so-called "translation rule" is then adopted to formulate a spin-adapted, restricted open-shell Kohn-Sham (ROKS)-based TD-DFT (ROKS-TD-DFT). Here, a particular symmetry structure has to be imposed on the exchange-correlation kernel. While the standard ROKS-TD-DFT can access only excited states due to singlet-coupled single excitations, i.e., only some of the singly excited states of the same spin (S(i)) as the reference, the new scheme can capture all the excited states of spin S(i)-1, S(i), or S(i)+1 due to both singlet- and triplet-coupled single excitations. The actual implementation and computation are very much like the (spin-contaminated) unrestricted Kohn-Sham-based TD-DFT. It is also shown that spin-contaminated spin-flip configuration interaction approaches can easily be spin-adapted via the tensor-coupling scheme.

Density functional theory for open-shell singlet biradicals

NASA Astrophysics Data System (ADS)

Gräfenstein, Jürgen; Kraka, Elfi; Cremer, Dieter

1998-05-01

The description of open-shell singlet (OSS) σ- π biradicals by density functional theory (DFT) requires at least a two-configurational (TC) or, in general, a MC-DFT approach, which bears many unsolved problems. These can be avoided by reformulating the TC description in the spirit of restricted open shell theory for singlets (ROSS) and developing an exchange-correlation functional for ROSS-DFT. ROSS-DFT turns out to lead to reliable descriptions of geometry and vibrational frequencies for OSS biradicals. The relative energies of the OSS states obtained at the ROSS-B3LYP/6-311G(d,p) level are often better than the corresponding ROSS-MP2 results. However, in those cases where spin polarization in a conjugated π systems plays a role, DFT predicts the triplet state related to the OSS state 2-4 kcal/mol too stable.

Mars Science Laboratory Flight Software Boot Robustness Testing Project Report

NASA Technical Reports Server (NTRS)

Roth, Brian

2011-01-01

On the surface of Mars, the Mars Science Laboratory will boot up its flight computers every morning, having charged the batteries through the night. This boot process is complicated, critical, and affected by numerous hardware states that can be difficult to test. The hardware test beds do not facilitate testing a long duration of back-to-back unmanned automated tests, and although the software simulation has provided the necessary functionality and fidelity for this boot testing, there has not been support for the full flexibility necessary for this task. Therefore to perform this testing a framework has been build around the software simulation that supports running automated tests loading a variety of starting configurations for software and hardware states. This implementation has been tested against the nominal cases to validate the methodology, and support for configuring off-nominal cases is ongoing. The implication of this testing is that the introduction of input configurations that have yet proved difficult to test may reveal boot scenarios worth higher fidelity investigation, and in other cases increase confidence in the robustness of the flight software boot process.

Adsorption configurations and scanning voltage determined STM images of small hydrogen clusters on bilayer graphene.

PubMed

Cao, Teng Fei; Huang, Liang Feng; Zheng, Xiao Hong; Zhou, Wang Huai; Zeng, Zhi

2013-11-21

By density functional theory calculations, the scanning tunneling microscopy (STM) images of various hydrogen clusters adsorbed on bilayer-graphene are systematically simulated. The hydrogen configurations of the STM images observed in the experiments have been thoroughly figured out. In particular, two kinds of hydrogen dimers (ortho-dimer, para-dimer) and two kinds of tetramers (tetramer-A, -B) are determined to be the hydrogen configurations corresponding to the ellipsoidal-like STM images with different structures and sizes. One particular hexamer (hexamer-B) is the hydrogen configuration generating the star-like STM images. For each hydrogen cluster, the simulated STM images show unique voltage-dependent features, which provides a feasible way to determine hydrogen adsorption states on graphene or graphite surface in the experiments by varying-voltage measurements. Stability analysis proves that the above determined hydrogen configurations are quite stable on graphene, hence they are likely to be detected in the STM experiments. Consequently, through systematic analysis of the STM images and the stability of hydrogen clusters on bilayer graphene, many experimental observations have been consistently explained.

Multireference configuration interaction study of the mixed Valence-Rydberg character of the C2H4 1(π,π*) V state

NASA Astrophysics Data System (ADS)

Krebs, Stefan; Buenker, Robert J.

1997-05-01

The spatial extension of the C2H41(π,π*) V state is investigated by means of low selection threshold multireference configuration interaction (CI) calculations employing two atomic orbital (AO) basis sets with different numbers of polarization and Rydberg functions. The results are shown to be nearly independent of the choice of one-electron basis (ground N, triplet T, and singlet V self-consistent field molecular orbitals (SCF MOs)) in forming the many-electron basis for the configuration interaction indicating that the AO basis limit has been closely approached in each case. The calculations indicate that the value for the <ΨV|Σxi2|ΨV>≡V matrix element falls in the 18±1 a02 range, 50% larger than the corresponding values computed for N and T, respectively, for the corresponding N and T states. This result is interpreted to be a consequence of the mixing of diabatic 1(π,π*) valence and 1(π,dπ) Rydberg states in the Franck-Condon region of the V-N transition. The corresponding excitation energy is computed to lie in the 7.90-7.95 eV range, indicating that there is a distinct nonverticality in the measured absorption spectrum which is caused in part by nonadiabatic interactions between the V and 1(π,3py) Rydberg states as a result of torsional motion of the C2H4 molecule.

Gibbsian Stationary Non-equilibrium States

NASA Astrophysics Data System (ADS)

De Carlo, Leonardo; Gabrielli, Davide

2017-09-01

We study the structure of stationary non-equilibrium states for interacting particle systems from a microscopic viewpoint. In particular we discuss two different discrete geometric constructions. We apply both of them to determine non reversible transition rates corresponding to a fixed invariant measure. The first one uses the equivalence of this problem with the construction of divergence free flows on the transition graph. Since divergence free flows are characterized by cyclic decompositions we can generate families of models from elementary cycles on the configuration space. The second construction is a functional discrete Hodge decomposition for translational covariant discrete vector fields. According to this, for example, the instantaneous current of any interacting particle system on a finite torus can be canonically decomposed in a gradient part, a circulation term and an harmonic component. All the three components are associated with functions on the configuration space. This decomposition is unique and constructive. The stationary condition can be interpreted as an orthogonality condition with respect to an harmonic discrete vector field and we use this decomposition to construct models having a fixed invariant measure.

Assigning the Cerium Oxidation State for CH2CeF2 and OCeF2 Based on Multireference Wave Function Analysis.

PubMed

Mooßen, Oliver; Dolg, Michael

2016-06-09

The geometric and electronic structure of the recently experimentally studied molecules ZCeF2 (Z = CH2, O) was investigated by density functional theory (DFT) and wave function-based ab initio methods. Special attention was paid to the Ce-Z metal-ligand bonding, especially to the nature of the interaction between the Ce 4f and the Z 2p orbitals and the possible multiconfigurational character arising from it, as well as to the assignment of an oxidation state of Ce reflecting the electronic structure. Complete active space self-consistent field (CASSCF) calculations were performed, followed by orbital rotations in the active orbital space. The methylene compound CH2CeF2 has an open-shell singlet ground state, which is characterized by a two-configurational wave function in the basis of the strongly mixed natural CASSCF orbitals. The system can also be described in a very compact way by the dominant Ce 4f(1) C 2p(1) configuration, if nearly pure Ce 4f and C 2p orbitals are used. In the basis of these localized orbitals, the molecule is almost monoconfigurational and should be best described as a Ce(III) system. The singlet ground state of the oxygen OCeF2 complex is of closed-shell character when a monoconfigurational wave function with very strongly mixed Ce 4f and O 2p CASSCF natural orbitals is used for the description. The transformation to orbitals localized on the cerium and oxygen atoms leads to a multiconfigurational wave function and reveals characteristics of a mixed valent Ce(IV)/Ce(III) compound. Additionally, the interactions of the localized active orbitals were analyzed by evaluating the expectation values of the charge fluctuation operator and the local spin operator. The Ce 4f and C 2p orbital interaction of the CH2CeF2 compound is weakly covalent and resembles the interaction of the H 1s orbitals in a stretched hydrogen dimer. In contrast, the interaction of the localized active orbitals for OCeF2 shows ionic character. Calculated vibrational Ce-C and Ce-O stretching frequencies at the DFT, CASSCF, second-order Rayleigh-Schrödinger perturbation theory (RS2C), multireference configuration interaction (MRCI), as well as single, doubles, and perturbative triples coupled cluster (CCSD(T)) level are reported and compared to experimental infrared absorption data in a Ne and Ar matrix.

Random covering of the circle: the configuration-space of the free deposition process

NASA Astrophysics Data System (ADS)

Huillet, Thierry

2003-12-01

Consider a circle of circumference 1. Throw at random n points, sequentially, on this circle and append clockwise an arc (or rod) of length s to each such point. The resulting random set (the free gas of rods) is a collection of a random number of clusters with random sizes. It models a free deposition process on a 1D substrate. For such processes, we shall consider the occurrence times (number of rods) and probabilities, as n grows, of the following configurations: those avoiding rod overlap (the hard-rod gas), those for which the largest gap is smaller than rod length s (the packing gas), those (parking configurations) for which hard rod and packing constraints are both fulfilled and covering configurations. Special attention is paid to the statistical properties of each such (rare) configuration in the asymptotic density domain when ns = rgr, for some finite density rgr of points. Using results from spacings in the random division of the circle, explicit large deviation rate functions can be computed in each case from state equations. Lastly, a process consisting in selecting at random one of these specific equilibrium configurations (called the observable) can be modelled. When particularized to the parking model, this system produces parking configurations differently from Rényi's random sequential adsorption model.

Equation-of-motion coupled-cluster method for ionised states with spin-orbit coupling using open-shell reference wavefunction

NASA Astrophysics Data System (ADS)

Wang, Zhifan; Wang, Fan

2018-04-01

The equation-of-motion coupled-cluster method for ionised states at the singles and doubles level (EOM-IP-CCSD) with spin-orbit coupling (SOC) included in post-Hartree-Fock (HF) steps is extended to spatially non-degenerate open-shell systems such as high spin states of s1, p3, σ1 or π2 configuration in this work. Pseudopotentials are employed to treat relativistic effects and spin-unrestricted scalar relativistic HF determinant is adopted as reference in calculations. Symmetry is not exploited in the implementation since both time-reversal and spatial symmetry is broken due to SOC. IPs with the EOM-IP-CCSD approach are those from the 3Σ1- states for high spin state of π2 configuration, while the ground state is the 3Σ0- state. When removing an electron from the high spin state of p3 configuration, only the 3P2 state can be reached. The open-shell EOM-IP-CCSD approach with SOC was employed in calculating IPs of some open-shell atoms with s1 configuration, diatomic molecules with π2 configuration and SOC splitting of the ionised π1 state, as well as IPs of VA atoms with p3 configuration. Our results demonstrate that this approach can be applied to ionised states of spatially non-degenerate open-shell states containing heavy elements with reasonable accuracy.

Diffusion reordering kinetics in lattice-gas systems: Time evolution of configurational entropy and internal energy

NASA Astrophysics Data System (ADS)

Weinketz, Sieghard

1998-07-01

The reordering kinetics of a diffusion lattice-gas system of adsorbates with nearest- and next-nearest-neighbor interactions on a square lattice is studied within a dynamic Monte Carlo simulation, as it evolves towards the equilibrium from a given initial configuration, at a constant temperature. The diffusion kinetics proceeds through adsorbate hoppings to empty nearest-neighboring sites (Kawasaki dynamics). The Monte Carlo procedure allows a ``real'' time definition from the local transition rates, and the configurational entropy and internal energy can be obtained from the lattice configuration at any instant t by counting the local clusters and using the C2 approximation of the cluster variation method. These state functions are then used in their nonequilibrium form as a direct measure of reordering along the time. Different reordering processes are analyzed within this approach, presenting a rich variety of behaviors. It can also be shown that the time derivative of entropy (times temperature) is always equal to or lower than the time derivative of energy, and that the reordering path is always strongly dependent on the initial order, presenting in some cases an ``invariance'' of the entropy function to the magnitude of the interactions as far as the final order is unaltered.

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

Yan, Qiang; Zhou, Liping, E-mail: zhoulp@suda.edu.cn; Cheng, Jue-Fei

Electronic structures and coherent quantum transport properties are explored for spin-crossover molecule iron-benzene Fe(Bz){sub 2} using density functional theory combined with non-equilibrium Green’s function. High- and low-spin states are investigated for two different lead-molecule junctions. It is found that the asymmetrical T-shaped contact junction in the high-spin state behaves as an efficient spin filter while it has a smaller conductivity than that in the low-spin state. Large spin Seebeck effect is also observed in asymmetrical T-shaped junction. Spin-polarized properties are absent in the symmetrical H-shaped junction. These findings strongly suggest that both the electronic and contact configurations play significant rolesmore » in molecular devices and metal-benzene complexes are promising materials for spintronics and thermo-spintronics.« less

Exploring the effect of oxygen-containing functional groups on the water-holding capacity of lignite.

PubMed

Liu, Jie; Jiang, Xiangang; Cao, Yu; Zhang, Chen; Zhao, Guangyao; Zhao, Maoshuang; Feng, Li

2018-05-07

Graphene oxide with different degrees of oxidation was prepared and selected as a model compound of lignite to study quantitatively, using both experiment and theoretical calculation methods, the effect on water-holding capacity of oxygen-containing functional groups. The experimental results showed that graphite can be oxidized, and forms epoxy groups most easily, followed by hydroxyl and carboxyl groups. The prepared graphene oxide forms a membrane-state as a single layer structure, with an irregular surface. The water-holding capacity of lignite increased with the content of oxygen-containing functional groups. The influence on the configuration of water molecule clusters and binding energy of water molecules of different oxygen-containing functional groups was calculated by density functional theory. The calculation results indicated that the configuration of water molecule clusters was totally changed by oxygen-containing functional groups. The order of binding energy produced by oxygen-containing functional groups and water molecules was as follows: carboxyl > edge phenol hydroxyl >epoxy group. Finally, it can be concluded that the potential to form more hydrogen bonds is the key factor influencing the interaction energy between model compounds and water molecules.

Theoretical Study of Trimethylacetic Acid Adsorption on CeO 2 (111) Surface

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

Wang, Weina; Thevuthasan, S.; Wang, Wenliang

We investigated trimethylacetic acid (TMAA) adsorption on stoichiometric and oxygen-deficient CeO 2(111) surfaces using density functional theory that accounts for the on-site Coulomb interaction via a Hubbard term (DFT+U) and long-range dispersion correction. Both the molecular state and dissociative state (TMAA → TMA– + H +) were identified on stoichiometric and oxygen-deficient CeO 2(111) surfaces. For the stoichiometric surface, two thermodynamically favorable configurations with adsorption energies of the order of -30 kcal/mol are identified; one is a molecule adsorption state, and the other one is a dissociative state. For the oxygen-deficient surface, dissociative states are more favorable than molecular states.more » Moreover, the most favorable configuration is the dissociative adsorption of TMAA with the adsorption energy of the order of -77 kcal/mol. The dissociated TMA moiety takes the position of oxygen vacancy, forming three Ce–O bonds. The signature vibrational frequencies for these thermodynamically stable structures are reported as well as their electronic structures. The effects of long-range dispersion interactions are found to be negligible for geometries but important for adsorption energies.« less

Theoretical Study of Trimethylacetic Acid Adsorption on CeO 2 (111) Surface

DOE PAGES

Wang, Weina; Thevuthasan, S.; Wang, Wenliang; ...

2016-01-11

We investigated trimethylacetic acid (TMAA) adsorption on stoichiometric and oxygen-deficient CeO 2(111) surfaces using density functional theory that accounts for the on-site Coulomb interaction via a Hubbard term (DFT+U) and long-range dispersion correction. Both the molecular state and dissociative state (TMAA → TMA– + H +) were identified on stoichiometric and oxygen-deficient CeO 2(111) surfaces. For the stoichiometric surface, two thermodynamically favorable configurations with adsorption energies of the order of -30 kcal/mol are identified; one is a molecule adsorption state, and the other one is a dissociative state. For the oxygen-deficient surface, dissociative states are more favorable than molecular states.more » Moreover, the most favorable configuration is the dissociative adsorption of TMAA with the adsorption energy of the order of -77 kcal/mol. The dissociated TMA moiety takes the position of oxygen vacancy, forming three Ce–O bonds. The signature vibrational frequencies for these thermodynamically stable structures are reported as well as their electronic structures. The effects of long-range dispersion interactions are found to be negligible for geometries but important for adsorption energies.« less

A Simplified Approach to the Basis Functions of Symmetry Operations and Terms of Metal Complexes in an Octahedral Field with d[superscript 1] to d[superscript 9] Configurations

ERIC Educational Resources Information Center

Lee, Liangshiu

2010-01-01

The basis sets for symmetry operations of d[superscript 1] to d[superscript 9] complexes in an octahedral field and the resulting terms are derived for the ground states and spin-allowed excited states. The basis sets are of fundamental importance in group theory. This work addresses such a fundamental issue, and the results are pedagogically…

Structure, strain, and the ground state of the LaTiO3/LaAlO3 superlattice

NASA Astrophysics Data System (ADS)

Lee, Alex Taekyung; Han, Myung Joon

2014-03-01

The first-principles density functional theory calculations have been performed to understand LaTiO3/LaAlO3 superlattice. By taking into account of the structural distortions, U dependence, and the exchange correlation functional dependence, we show that the ferromagnetic spin and antiferro-orbital ordering is stabilized in the wide range of strains, which is notably different from the previous reports on the titanate systems. The ground-state spin and orbital configurations critically depend on the structural properties. Our results suggest a possible strain control of the magnetic property in transition-metal oxide heterostructures.

The multi-reference retaining the excitation degree perturbation theory: A size-consistent, unitary invariant, and rapidly convergent wavefunction based ab initio approach

NASA Astrophysics Data System (ADS)

Fink, Reinhold F.

2009-02-01

The retaining the excitation degree (RE) partitioning [R.F. Fink, Chem. Phys. Lett. 428 (2006) 461(20 September)] is reformulated and applied to multi-reference cases with complete active space (CAS) reference wave functions. The generalised van Vleck perturbation theory is employed to set up the perturbation equations. It is demonstrated that this leads to a consistent and well defined theory which fulfils all important criteria of a generally applicable ab initio method: The theory is proven numerically and analytically to be size-consistent and invariant with respect to unitary orbital transformations within the inactive, active and virtual orbital spaces. In contrast to most previously proposed multi-reference perturbation theories the necessary condition for a proper perturbation theory to fulfil the zeroth order perturbation equation is exactly satisfied with the RE partitioning itself without additional projectors on configurational spaces. The theory is applied to several excited states of the benchmark systems CH2 , SiH2 , and NH2 , as well as to the lowest states of the carbon, nitrogen and oxygen atoms. In all cases comparisons are made with full configuration interaction results. The multi-reference (MR)-RE method is shown to provide very rapidly converging perturbation series. Energy differences between states of similar configurations converge even faster.

VLSI Implementation of a 2.8 Gevent/s Packet-Based AER Interface with Routing and Event Sorting Functionality

PubMed Central

Scholze, Stefan; Schiefer, Stefan; Partzsch, Johannes; Hartmann, Stephan; Mayr, Christian Georg; Höppner, Sebastian; Eisenreich, Holger; Henker, Stephan; Vogginger, Bernhard; Schüffny, Rene

2011-01-01

State-of-the-art large-scale neuromorphic systems require sophisticated spike event communication between units of the neural network. We present a high-speed communication infrastructure for a waferscale neuromorphic system, based on application-specific neuromorphic communication ICs in an field programmable gate arrays (FPGA)-maintained environment. The ICs implement configurable axonal delays, as required for certain types of dynamic processing or for emulating spike-based learning among distant cortical areas. Measurements are presented which show the efficacy of these delays in influencing behavior of neuromorphic benchmarks. The specialized, dedicated address-event-representation communication in most current systems requires separate, low-bandwidth configuration channels. In contrast, the configuration of the waferscale neuromorphic system is also handled by the digital packet-based pulse channel, which transmits configuration data at the full bandwidth otherwise used for pulse transmission. The overall so-called pulse communication subgroup (ICs and FPGA) delivers a factor 25–50 more event transmission rate than other current neuromorphic communication infrastructures. PMID:22016720

Adsorption and Dissociation of Water on the (0001) Surface of DHCP Americium

NASA Astrophysics Data System (ADS)

Dholabhai, Pratik; Ray, Asok

2009-03-01

Ab initio total energy calculations within the framework of density functional theory have been performed for water molecule adsorption on the (0001) surface of double hexagonal closed packed americium. Subsequent partial dissociation (OH+H) and complete dissociation (H+O+H) of the water molecule have been examined. The completely dissociated configuration exhibits the strongest binding with the surface followed by partially dissociated species, with all molecular H2O configurations showing weak physisorption. The change in work functions and net magnetic moments before and after adsorption will be presented for all the cases studied. The adsorbate-substrate interactions will be elaborated using the difference charge density distributions and the local density of states. The effects of adsorption on Am 5f electron localization-delocalization in the vicinity of the Fermi level will be discussed.

The valence-fluctuating ground state of plutonium

DOE PAGES

Janoschek, Marc; Das, Pinaki; Chakrabarti, Bismayan; ...

2015-07-10

A central issue in material science is to obtain understanding of the electronic correlations that control complex materials. Such electronic correlations frequently arise because of the competition of localized and itinerant electronic degrees of freedom. Although the respective limits of well-localized or entirely itinerant ground states are well understood, the intermediate regime that controls the functional properties of complex materials continues to challenge theoretical understanding. We have used neutron spectroscopy to investigate plutonium, which is a prototypical material at the brink between bonding and nonbonding configurations. In addition, our study reveals that the ground state of plutonium is governed bymore » valence fluctuations, that is, a quantum mechanical superposition of localized and itinerant electronic configurations as recently predicted by dynamical mean field theory. Our results not only resolve the long-standing controversy between experiment and theory on plutonium’s magnetism but also suggest an improved understanding of the effects of such electronic dichotomy in complex materials.« less

Transfer-Matrix Method for Solving the Spin 1/2 Antiferromagnetic Heisenberg Chain

NASA Astrophysics Data System (ADS)

Garcia-Bach, M. A.; Klein, D. J.; Valenti, R.

Following the discovery of high Tc superconductivity in the copper oxides, there has been a great deal of interest in the RVB wave function proposed by Anderson [1]. As a warm-up exercise we have considered a valence-bond wave function for the one dimensional spin-1/2 Heisenberg chain. The main virtue of our work is to propose a new variational singlet wavefunction which is almost analytically tractable by a transfer-matrix technique. We have obtained the ground state energy for finite as well as infinite chains, in good agreement with exact results. Correlation functions, excited states, and the effects of other interactions (e.g., spin-Peierls) are also accessible within this scheme [2]. Since the ground state of the chain is known to be a singlet (Lieb & Mattis [3]), we write the appropriate wave function as a superposition of valence-bond singlets, |ψ > =∑ limits k C k | k>, where |k> is a spin configuration obtained by pairing all spins into singlet pairs, in a way which is common in valence-bond calculations of large molecules. As in that case, each configuration, |k>, can be represented by a Rümer diagram, with directed bonds connecting each pair of spins on the chain. The ck's are variational co-efficients, the form of which is determined as follows: Each singlet configuration (Rümer diagram) is divided into "zones", a "zone" corresponding to the region between two consecutive sites. Each zone is indexed by its distance from the end of the chain and by the number of bonds crossing it. Our procedure assigns a variational parameter, xij, to the jth zone, when crossed by i bonds. The resulting wavefunction for an N-site chain is written as |ψ > =∑ limits k ∏ M limits { i =1} ∏ { N -1}limits { j =1} X ij{ m ij (k)} | k> where mij(k) equals 1 when zone j is crossed by i bonds and zero otherwise. To make the calculation tractable we reduce the number of variational parameters by disallowing configurations with bonds connecting any two sites separated by more than 2M lattice points. (For simplicity, we have limited ourselves to M=3, but the scheme can be used for any M). With the simple ansatz, matrix elements can be calculated by a transfer-matrix method. To understand the transfer-matrix method note that since only local zone parameters appear in the description of each state |k>, matrix elements and overlaps, < k| bar S q bar S{ q +1} |k'> and , are completely specified by a small number of "local states" associated with each zone. Within a given zone a local state is defined by (i) the number of bonds crossing the zone and (ii), by whether the bonds originate from the initial (|k>) or final (|k'>) state. It is then easy to see that "local states" of consecutive zones are connected by a 15 × 15 transfer matrix (for the case M=3). Furthermore, the overlap matrix element can be written as a product of transfer-matrices associated with each zone of the chain. When calculating matrix elements of the Hamiltonian, an additional matrix, U, must be defined, to represent the particular zone involving the two spins connected by the Heisenberg interaction. The relevant details as well as the comparison with exact results will be given elsewhere. We are planning to ultimately apply this method to the two dimensional case, and hope to include the effects of holes.

Microstructure and phase behavior in colloids and liquid crystals

NASA Astrophysics Data System (ADS)

Lohr, Matthew Alan

This thesis describes our investigation of microstructure and phase behavior in colloids and liquid crystals. The first set of experiments explores the phase behavior of helical packings of thermoresponsive microspheres inside glass capillaries as a function of volume fraction. Stable helical packings are observed with long-range orientational order. Some of these packings evolve abruptly to disordered states as the volume fraction is reduced. We quantify these transitions using correlation functions and susceptibilities of an orientational order parameter. The emergence of coexisting metastable packings, as well as coexisting ordered and disordered states, is also observed. These findings support the notion of phase-transition-like behavior in quasi-one-dimensional systems. The second set of experiments investigates cross-over behavior from glasses with attractive interactions to sparse gel-like states. In particular, the vibrational modes of quasi-two-dimensional disordered colloidal packings of hard colloidal spheres with short-range attractions are measured as a function of packing fraction. A crossover from glassy to sparse gel-like states is indicated by an excess of low-frequency phonon modes. This change in vibrational mode distribution appears to arise from highly localized vibrations that tend to involve individual and/or small clusters of particles with few local bonds. These mode behaviors and corresponding structural insights may serve as a useful signature for glass-gel transitions in wider classes of attractive packings. A third set of experiments explores the director structures of aqueous lyotropic chromonic liquid crystal (LCLC) films created on square lattice cylindrical-micropost substrates. The structures are manipulated by modulating of the concentration-dependent elastic properties of LCLC s via drying. Nematic LCLC films exhibit preferred bistable alignment along the diagonals of the micropost lattice. Columnar LCLC films form two distinct director and defect configurations: a diagonally aligned director pattern with local squares of defects, and an off-diagonal configuration with zig-zag defects. The formation of these patterns appears to be tied to the relative free energy costs of splay and bend deformations in the precursor nematic films. The observed nematic and columnar configurations are understood numerically using a Landau-de Gennes free energy model. This work provides first examples of quasi-2D micropatterning of LC films in the columnar phase and the first micropatterning of lyotropic LC films in general, as well as demonstrating alignment and configuration switching of typically difficult-to-align LCLC films via bulk elastic properties.

Protein-protein structure prediction by scoring molecular dynamics trajectories of putative poses.

PubMed

Sarti, Edoardo; Gladich, Ivan; Zamuner, Stefano; Correia, Bruno E; Laio, Alessandro

2016-09-01

The prediction of protein-protein interactions and their structural configuration remains a largely unsolved problem. Most of the algorithms aimed at finding the native conformation of a protein complex starting from the structure of its monomers are based on searching the structure corresponding to the global minimum of a suitable scoring function. However, protein complexes are often highly flexible, with mobile side chains and transient contacts due to thermal fluctuations. Flexibility can be neglected if one aims at finding quickly the approximate structure of the native complex, but may play a role in structure refinement, and in discriminating solutions characterized by similar scores. We here benchmark the capability of some state-of-the-art scoring functions (BACH-SixthSense, PIE/PISA and Rosetta) in discriminating finite-temperature ensembles of structures corresponding to the native state and to non-native configurations. We produce the ensembles by running thousands of molecular dynamics simulations in explicit solvent starting from poses generated by rigid docking and optimized in vacuum. We find that while Rosetta outperformed the other two scoring functions in scoring the structures in vacuum, BACH-SixthSense and PIE/PISA perform better in distinguishing near-native ensembles of structures generated by molecular dynamics in explicit solvent. Proteins 2016; 84:1312-1320. © 2016 Wiley Periodicals, Inc. © 2016 Wiley Periodicals, Inc.

Spin localization, magnetic ordering, and electronic properties of strongly correlated Ln2O3 sesquioxides (Ln=La, Ce, Pr, Nd)

NASA Astrophysics Data System (ADS)

El-Kelany, Kh. E.; Ravoux, C.; Desmarais, J. K.; Cortona, P.; Pan, Y.; Tse, J. S.; Erba, A.

2018-06-01

Lanthanide sesquioxides are strongly correlated materials characterized by highly localized unpaired electrons in the f band. Theoretical descriptions based on standard density functional theory (DFT) formulations are known to be unable to correctly describe their peculiar electronic and magnetic features. In this study, electronic and magnetic properties of the first four lanthanide sesquioxides in the series are characterized through a reliable description of spin localization as ensured by hybrid functionals of the DFT, which include a fraction of nonlocal Fock exchange. Because of the high localization of the f electrons, multiple metastable electronic configurations are possible for their ground state depending on the specific partial occupation of the f orbitals: the most stable configuration is here found and characterized for all systems. Magnetic ordering is explicitly investigated, and the higher stability of an antiferromagnetic configuration with respect to the ferromagnetic one is predicted. The critical role of the fraction of exchange on the description of their electronic properties (notably, on spin localization and on the electronic band gap) is addressed. In particular, a recently proposed theoretical approach based on a self-consistent definition—through the material dielectric response—of the optimal fraction of exchange in hybrid functionals is applied to these strongly correlated materials.

Two-nucleon emitters within a pseudostate method: The case of 6Be and 16Be

NASA Astrophysics Data System (ADS)

Casal, J.

2018-03-01

Background: Since the first experimental observation, two-nucleon radioactivity has gained renewed attention since the early 2000s. The 6Be system is the lightest two-proton ground-state emitter, while 16Be was recently proposed to be the first two-neutron ground-state emitter ever observed. A proper understanding of their properties and decay modes requires a reasonable description of the three-body continuum. Purpose: Study the ground-state properties of 6Be and 16Be within a general three-body model and investigate their nucleon-nucleon correlations in the continuum. Method: The pseudostate (PS) method in hyperspherical coordinates, using the analytical transformed harmonic oscillator (THO) basis for three-body systems, is used to construct the 6Be and 16Be ground-state wave functions. These resonances are approximated as a stable PS around the known two-nucleon separation energy. Effective core-N potentials, constrained by the available experimental information on the binary subsystems 5Li and 15Be, are employed in the calculations. Results: The ground state of 16Be is found to present a strong dineutron configuration, with the valence neutrons occupying mostly an l =2 state relative to the core. The results are consistent with previous R -matrix calculations for the actual continuum. The case of 6Be shows a clear symmetry with respect to its mirror partner, the two-neutron halo 6He: The diproton configuration is dominant, and the valence protons occupy an l =1 orbit. Conclusions: The PS method is found to be a suitable tool in describing the properties of unbound core+N +N ground states. For both 16Be and 6Be, the results are consistent with previous theoretical studies and confirm the dominant dinucleon configuration. This favors the picture of a correlated two-nucleon emission.

QPM Analysis of 205Tl Nuclear Excitations below the Giant Dipole Resonance

NASA Astrophysics Data System (ADS)

Benouaret, N.; Beller, J.; Isaak, J.; Kelley, J. H.; Pai, H.; Pietralla, N.; Ponomarev, V. Yu.; Raut, R.; Romig, C.; Rusev, G.; Savran, D.; Scheck, M.; Schnorrenberger, L.; Sonnabend, K.; Tonchev, A. P.; Tornow, W.; Weller, H. R.; Zweidinger, M.

2015-05-01

We analysed our experimental recent findings of the dipole response of the odd-mass stable nucleus 205Tl within the quasi-particle phonon model. Using the phonon basis constructed for the neighbouring 204Hg and wave function configurations for 205Tl consisting of a mixture of quasiparticle ⊗ N-phonon configurations (N=0,1,2), only one group of fragmented dipole excited states has been reproduced at 5.5 MeV in comparison to the experimental distribution which shows a second group at about 5 MeV. The computed dipole transition strengths are mainly of E1 character which could be associated to the pygmy dipole resonance.

Reconfigurable and writable magnetic charge crystals

DOEpatents

Wang, Yong-Lei; Xiao, Zhi-Li; Kwok, Wai-Kwong

2017-07-18

Artificial ices enable the study of geometrical frustration by design and through direct observation. It has, however, proven difficult to achieve tailored long-range ordering of their diverse configurations, limiting both fundamental and applied research directions. An artificial spin structure design is described that produces a magnetic charge ice with tunable long-range ordering of eight different configurations. A technique is also developed to precisely manipulate the local magnetic charge states and demonstrate write-read-erase multi-functionality at room temperature. This globally reconfigurable and locally writable magnetic charge ice provides a setting for designing magnetic monopole defects, tailoring magnetics and controlling the properties of other two-dimensional materials.

Competition between surface chemisorption and cage formation in Fe12O12 clusters

NASA Astrophysics Data System (ADS)

Gutsev, G. L.; Weatherford, C. A.; Jena, P.; Johnson, E.; Ramachandran, B. R.

2013-01-01

The electronic and geometrical structures of the clusters composed of 12 iron and 12 oxygen atoms are obtained using all-electron density functional theory. It is found that the states with geometrical structures corresponding to oxygen chemisorbed on the ground-state Fe12 cluster surface (Fe12O12) are close in total energy to the states whose geometrical configurations are hollow cages (FeO)12. The lowest total energy state is the ferrimagnetic triplet state of Fe12O12. A ferrimagnetic nonet state of (FeO)12 is only marginally higher in total energy. The clusters are rich in nearly degenerate isomers. Oxygen adsorption dramatically quenches the spin of Fe12 clusters.

Extracorporeal Membrane Oxygenation for End-Stage Interstitial Lung Disease With Secondary Pulmonary Hypertension at Rest and Exercise: Insights From Simulation Modeling.

PubMed

Chicotka, Scott; Burkhoff, Daniel; Dickstein, Marc L; Bacchetta, Matthew

Interstitial lung disease (ILD) represents a collection of lung disorders with a lethal trajectory with few therapeutic options with the exception of lung transplantation. Various extracorporeal membrane oxygenation (ECMO) configurations have been used for bridge to transplant (BTT), yet no optimal configuration has been clearly demonstrated. Using a cardiopulmonary simulation, we assessed different ECMO configurations for patients with end-stage ILD to assess the physiologic deficits and help guide the development of new long-term pulmonary support devices. A cardiopulmonary ECMO simulation was created, and changes in hemodynamics and blood gases were compared for different inflow and outflow anatomic locations and for different sweep gas and blood pump flow rates. The system simulated the physiologic response of patients with severe ILD at rest and during exercise with central ECMO, peripheral ECMO, and with no ECMO. The output parameters were total cardiac output (CO), mixed venous oxygen (O2) saturation, arterial pH, and O2 delivery (DO2)/O2 utilization (VO2) at different levels of exercise. The model described the physiologic state of progressive ILD and showed the relative effects of using various ECMO configurations to support them. It elucidated the optimal device configurations and required physiologic pump performance and provided insight into the physiologic demands of exercise in ILD patients. The simulation program was able to model the pathophysiologic state of progressive ILD with PH and demonstrate how mechanical support devices can be implemented to improve cardiopulmonary function at rest and during exercise. The information generated from simulation can be used to optimize ECMO configuration selection for BTT patients and provide design guidance for new devices to better meet the physiologic demands of exercise associated with normal activities of daily living.

Adaptive multi-resolution 3D Hartree-Fock-Bogoliubov solver for nuclear structure

NASA Astrophysics Data System (ADS)

Pei, J. C.; Fann, G. I.; Harrison, R. J.; Nazarewicz, W.; Shi, Yue; Thornton, S.

2014-08-01

Background: Complex many-body systems, such as triaxial and reflection-asymmetric nuclei, weakly bound halo states, cluster configurations, nuclear fragments produced in heavy-ion fusion reactions, cold Fermi gases, and pasta phases in neutron star crust, are all characterized by large sizes and complex topologies in which many geometrical symmetries characteristic of ground-state configurations are broken. A tool of choice to study such complex forms of matter is an adaptive multi-resolution wavelet analysis. This method has generated much excitement since it provides a common framework linking many diversified methodologies across different fields, including signal processing, data compression, harmonic analysis and operator theory, fractals, and quantum field theory. Purpose: To describe complex superfluid many-fermion systems, we introduce an adaptive pseudospectral method for solving self-consistent equations of nuclear density functional theory in three dimensions, without symmetry restrictions. Methods: The numerical method is based on the multi-resolution and computational harmonic analysis techniques with a multi-wavelet basis. The application of state-of-the-art parallel programming techniques include sophisticated object-oriented templates which parse the high-level code into distributed parallel tasks with a multi-thread task queue scheduler for each multi-core node. The internode communications are asynchronous. The algorithm is variational and is capable of solving coupled complex-geometric systems of equations adaptively, with functional and boundary constraints, in a finite spatial domain of very large size, limited by existing parallel computer memory. For smooth functions, user-defined finite precision is guaranteed. Results: The new adaptive multi-resolution Hartree-Fock-Bogoliubov (HFB) solver madness-hfb is benchmarked against a two-dimensional coordinate-space solver hfb-ax that is based on the B-spline technique and a three-dimensional solver hfodd that is based on the harmonic-oscillator basis expansion. Several examples are considered, including the self-consistent HFB problem for spin-polarized trapped cold fermions and the Skyrme-Hartree-Fock (+BCS) problem for triaxial deformed nuclei. Conclusions: The new madness-hfb framework has many attractive features when applied to nuclear and atomic problems involving many-particle superfluid systems. Of particular interest are weakly bound nuclear configurations close to particle drip lines, strongly elongated and dinuclear configurations such as those present in fission and heavy-ion fusion, and exotic pasta phases that appear in neutron star crust.

Long range ferromagnetism in (Zn, Mn, Li)Se with competition between double exchange and p-d exchange

NASA Astrophysics Data System (ADS)

Zhu, Y.; Liu, T.; Zhang, X. Y.; Pan, Y. F.; Wei, X. Y.; Ma, C. L.; Shi, D. N.; Fan, J. Y.

2017-04-01

In this paper, we elucidate the mechanism for Li co-dopant induced enhancement of the ferromagnetism in 2 × 2 × 2 and 3 × 3 × 3 cubic (Zn, Mn)Se using density functional calculations. The doping atoms tend to congregate together according to the ferromagnetic (FM) energy. All configurations are strongly FM ones due to double exchange (DE) and p-d exchange (PE). DE and PE are shown in the partial density of states. The hole is uniformly distributed in the cubic (Zn, Mn, Li)Se, and it is the one and only parameter to decide the exchange energy, when impurity atoms stay further away from each other. The average exchange energy of these configurations is considered to be a function of the square root of the hole concentration. The fitting data to a polynomial function shows that DE and PE have roles of similar importance in the exchange energy.

Thermodynamics of Terrestrial Evolution

PubMed Central

Kirkaldy, J. S.

1965-01-01

The causal element of biological evolution and development can be understood in terms of a potential function which is generalized from the variational principles of irreversible thermodynamics. This potential function is approximated by the rate of entropy production in a configuration space which admits of macroscopic excursions by fluctuation and regression as well as microscopic ones. Analogously to Onsager's dissipation function, the potential takes the form of a saddle surface in this configuration space. The path of evolution following from an initial high dissipation state within the fixed constraint provided by the invariant energy flux from the sun tends toward the stable saddle point by a series of spontaneous regressions which lower the entropy production rate and by an alternating series of spontaneous fluctuations which introduce new internal constraints and lead to a higher entropy production rate. The potential thus rationalizes the system's observed tendency toward “chemical imperialism” (high dissipation) while simultaneously accommodating the development of “dynamic efficiency” and complication (low dissipation). PMID:5884019

Theoretical investigation of electronic states and spectroscopic properties of tellurium selenide molecule employing relativistic effective core potentials.

PubMed

Chattopadhyaya, Surya; Nath, Abhijit; Das, Kalyan Kumar

2014-04-24

Ab initio based relativistic configuration interaction calculations have been performed to study the electronic states and spectroscopic properties of tellurium selenide (TeSe) - the heaviest heteronuclear diatomic group 16-16 molecule. Potential energy curves of several spin-excluded (Λ-S) electronic states of TeSe have been constructed and spectroscopic constants of low-lying bound Λ-S states within 3.85 eV are reported in the first stage of calculations. The X(3)Σ(-), a(1)Δ and b(1)Σ(+) are found as the ground, first excited and second excited state, respectively, at the Λ-S level and all these three states are mainly dominated by …π(4)π(*2) configuration. The computed ground state dissociation energy is in very good agreement with the experimental results. In the next stage of calculations, effects of spin-orbit coupling on the potential energy curves and spectroscopic properties of the species are investigated in details and compared with the existing experimental results. After inclusion of spin-orbit coupling the X(3)(1)Σ(-)(0(+)) is found as the ground-state spin component of TeSe. The computed spin-orbit splitting between two components of X(3)Σ(-) state is 1285 cm(-1). Also, significant amount of spin-orbit splitting are found between spin-orbit components (Ω-components) of several other excited states. Transition moments of some important spin-allowed and spin-forbidden transitions are calculated from configuration interaction wave functions. The spin-allowed transition B(3)Σ(-)-X(3)Σ(-) and spin-forbidden transition b(1)Σ(+)(0(+))-X(3)(1)Σ(-)(0(+)) are found to be the strongest in their respective categories. Electric dipole moments of all the bound Λ-S states along with those of the two Ω-components of X(3)Σ(-) are also calculated in the present study. Copyright © 2014 Elsevier B.V. All rights reserved.

Discourse-voice regulatory strategies in the psychotherapeutic interaction: a state-space dynamics analysis.

PubMed

Tomicic, Alemka; Martínez, Claudio; Pérez, J Carola; Hollenstein, Tom; Angulo, Salvador; Gerstmann, Adam; Barroux, Isabelle; Krause, Mariane

2015-01-01

This study seeks to provide evidence of the dynamics associated with the configurations of discourse-voice regulatory strategies in patient-therapist interactions in relevant episodes within psychotherapeutic sessions. Its central assumption is that discourses manifest themselves differently in terms of their prosodic characteristics according to their regulatory functions in a system of interactions. The association between discourse and vocal quality in patients and therapists was analyzed in a sample of 153 relevant episodes taken from 164 sessions of five psychotherapies using the state space grid (SSG) method, a graphical tool based on the dynamic systems theory (DST). The results showed eight recurrent and stable discourse-voice regulatory strategies of the patients and three of the therapists. Also, four specific groups of these discourse-voice strategies were identified. The latter were interpreted as regulatory configurations, that is to say, as emergent self-organized groups of discourse-voice regulatory strategies constituting specific interactional systems. Both regulatory strategies and their configurations differed between two types of relevant episodes: Change Episodes and Rupture Episodes. As a whole, these results support the assumption that speaking and listening, as dimensions of the interaction that takes place during therapeutic conversation, occur at different levels. The study not only shows that these dimensions are dependent on each other, but also that they function as a complex and dynamic whole in therapeutic dialog, generating relational offers which allow the patient and the therapist to regulate each other and shape the psychotherapeutic process that characterizes each type of relevant episode.

Thermionic emission from monolayer graphene, sheath formation and its feasibility towards thermionic converters

NASA Astrophysics Data System (ADS)

Misra, Shikha; Upadhyay Kahaly, M.; Mishra, S. K.

2017-02-01

A formalism describing the thermionic emission from a single layer graphene sheet operating at a finite temperature and the consequent formation of the thermionic sheath in its proximity has been established. The formulation takes account of two dimensional densities of state configuration, Fermi-Dirac (f-d) statistics of the electron energy distribution, Fowler's treatment of electron emission, and Poisson's equation. The thermionic current estimates based on the present analysis is found to be in reasonably good agreement with experimental observations (Zhu et al., Nano Res. 07, 1 (2014)). The analysis has further been simplified for the case where f-d statistics of an electron energy distribution converges to Maxwellian distribution. By using this formulation, the steady state sheath features, viz., spatial dependence of the surface potential and electron density structure in the thermionic sheath are derived and illustrated graphically for graphene parameters; the electron density in the sheath is seen to diminish within ˜10 s of Debye lengths. By utilizing the graphene based cathode in configuring a thermionic converter (TC), an appropriate operating regime in achieving the efficient energy conversion has been identified. A TC configured with the graphene based cathode (operating at ˜1200 K/work function 4.74 V) along with the metallic anode (operating at ˜400 K/ work function 2.0 V) is predicted to display ˜56% of the input thermal flux into the electrical energy, which infers approximately ˜84% of the Carnot efficiency.

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

Mishev, S., E-mail: mishev@theor.jinr.ru; Voronov, V. V., E-mail: voronov@theor.jinr.ru

The role of the nucleon correlations in the ground states of even–even nuclei on the properties of low-lying states in odd–even spherical and transitional nuclei is studied. We reason about this subject using the language of the quasiparticle–phonon model which we extend to take account of the existence of quasiparticle⊗phonon configurations in the wave functions of the ground states of the even–even cores. Of paramount importance to the structure of the low-lying states happens to be the quasiparticle–phonon interaction in the ground states which we evaluated using both the standard and the extended random phase approximations. Numerical calculations for nucleimore » in the barium and cadmium regions are performed using pairing and quadrupole–quadrupole interaction modes which have the dominant impact on the lowest-lying states’ structure. It is found that states with same angular momentum and parity become closer in energy as compared to the predictions of models disregarding the backward amplitudes, which turns out to be in accord with the experimental data. In addition we found that the interaction between the last quasiparticle and the ground-state phonon admixtures produces configurations which contribute significantly to the magnetic dipolemoment of odd-A nuclei. It also reveals a potential for reproducing their experimental values which proves impossible if this interaction is neglected.« less

Tracking ongoing cognition in individuals using brief, whole-brain functional connectivity patterns

PubMed Central

Gonzalez-Castillo, Javier; Hoy, Colin W.; Handwerker, Daniel A.; Robinson, Meghan E.; Buchanan, Laura C.; Saad, Ziad S.; Bandettini, Peter A.

2015-01-01

Functional connectivity (FC) patterns in functional MRI exhibit dynamic behavior on the scale of seconds, with rich spatiotemporal structure and limited sets of whole-brain, quasi-stable FC configurations (FC states) recurring across time and subjects. Based on previous evidence linking various aspects of cognition to group-level, minute-to-minute FC changes in localized connections, we hypothesized that whole-brain FC states may reflect the global, orchestrated dynamics of cognitive processing on the scale of seconds. To test this hypothesis, subjects were continuously scanned as they engaged in and transitioned between mental states dictated by tasks. FC states computed within windows as short as 22.5 s permitted robust tracking of cognition in single subjects with near perfect accuracy. Accuracy dropped markedly for subjects with the lowest task performance. Spatially restricting FC information decreased accuracy at short time scales, emphasizing the distributed nature of whole-brain FC dynamics, beyond univariate magnitude changes, as valuable markers of cognition. PMID:26124112

The GS (genetic selection) Principle.

PubMed

Abel, David L

2009-01-01

The GS (Genetic Selection) Principle states that biological selection must occur at the nucleotide-sequencing molecular-genetic level of 3'5' phosphodiester bond formation. After-the-fact differential survival and reproduction of already-living phenotypic organisms (ordinary natural selection) does not explain polynucleotide prescription and coding. All life depends upon literal genetic algorithms. Even epigenetic and "genomic" factors such as regulation by DNA methylation, histone proteins and microRNAs are ultimately instructed by prior linear digital programming. Biological control requires selection of particular configurable switch-settings to achieve potential function. This occurs largely at the level of nucleotide selection, prior to the realization of any integrated biofunction. Each selection of a nucleotide corresponds to the setting of two formal binary logic gates. The setting of these switches only later determines folding and binding function through minimum-free-energy sinks. These sinks are determined by the primary structure of both the protein itself and the independently prescribed sequencing of chaperones. The GS Principle distinguishes selection of existing function (natural selection) from selection for potential function (formal selection at decision nodes, logic gates and configurable switch-settings).

The development of functional network organization in early childhood and early adolescence: A resting-state fNIRS study.

PubMed

Cai, Lin; Dong, Qi; Niu, Haijing

2018-04-01

Early childhood (7-8 years old) and early adolescence (11-12 years old) constitute two landmark developmental stages that comprise considerable changes in neural cognition. However, very limited information from functional neuroimaging studies exists on the functional topological configuration of the human brain during specific developmental periods. In the present study, we utilized continuous resting-state functional near-infrared spectroscopy (rs-fNIRS) imaging data to examine topological changes in network organization during development from early childhood and early adolescence to adulthood. Our results showed that the properties of small-worldness and modularity were not significantly different across development, demonstrating the developmental maturity of important functional brain organization in early childhood. Intriguingly, young children had a significantly lower global efficiency than early adolescents and adults, which revealed that the integration of the distributed networks strengthens across the developmental stages underlying cognitive development. Moreover, local efficiency of young children and adolescents was significantly lower than that of adults, while there was no difference between these two younger groups. This finding demonstrated that functional segregation remained relatively steady from early childhood to early adolescence, and the brain in these developmental periods possesses no optimal network configuration. Furthermore, we found heterogeneous developmental patterns in the regional nodal properties in various brain regions, such as linear increased nodal properties in the frontal cortex, indicating increasing cognitive capacity over development. Collectively, our results demonstrated that significant topological changes in functional network organization occurred during these two critical developmental stages, and provided a novel insight into elucidating subtle changes in brain functional networks across development. Copyright © 2018 The Authors. Published by Elsevier Ltd.. All rights reserved.

Calculations of long-range three-body interactions for He(n0λS )-He(n0λS )-He(n0'λL )

NASA Astrophysics Data System (ADS)

Yan, Pei-Gen; Tang, Li-Yan; Yan, Zong-Chao; Babb, James F.

2018-04-01

We theoretically investigate long-range interactions between an excited L -state He atom and two identical S -state He atoms for the cases of the three atoms all in spin-singlet states or all in spin-triplet states, denoted by He(n0λS )-He(n0λS )-He(n0'λL ), with n0 and n0' principal quantum numbers, λ =1 or 3 the spin multiplicity, and L the orbital angular momentum of a He atom. Using degenerate perturbation theory for the energies up to second-order, we evaluate the coefficients C3 of the first-order dipolar interactions and the coefficients C6 and C8 of the second-order additive and nonadditive interactions. Both the dipolar and dispersion interaction coefficients, for these three-body degenerate systems, show dependences on the geometrical configurations of the three atoms. The nonadditive interactions start to appear in second-order. To demonstrate the results and for applications, the obtained coefficients Cn are evaluated with highly accurate variationally generated nonrelativistic wave functions in Hylleraas coordinates for He(1 1S ) -He(1 1S ) -He(2 1S ) , He(1 1S ) -He(1 1S ) -He(2 1P ) , He(2 1S ) -He(2 1S ) -He(2 1P ) , and He(2 3S ) -He(2 3S ) -He(2 3P ) . The calculations are given for three like nuclei for the cases of hypothetical infinite mass He nuclei, and of real finite mass 4He or 3He nuclei. The special cases of the three atoms in equilateral triangle configurations are explored in detail, and for the cases in which one of the atoms is in a P state, we also present results for the atoms in an isosceles right triangle configuration or in an equally spaced collinear configuration. The results can be applied to construct potential energy surfaces for three helium atom systems.

Welding fixture for joining bar-wound stator conductors

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

De Souza, Urban J.; Rhoads, Frederick W.; Hanson, Justin

A fixture assembly for welding a plurality of stator wire end pairs may include an anvil, a movable clamp configured to translate between an unclamped state and a clamped state, a first grounding electrode, and a second grounding electrode. The movable clamp may be configured to urge the plurality of stator wire ends against the anvil when in the clamped state. The moveable clamp includes a separator feature that generally extends toward the anvil. Each of the first grounding electrode and second grounding electrodes may be configured to translate between a clamped state and an unclamped state. When in themore » clamped state, each of the first and second grounding electrodes is configured to urge a pair of the plurality of stator wire end pairs against the separator feature.« less

Nuclear structure properties of the double-charge-exchange transition amplitudes

NASA Astrophysics Data System (ADS)

Auerbach, N.; Zheng, D. C.

1992-03-01

Nuclear structure aspects of the double-charge-exchange (DCX) reaction on nuclei are studied. Using a variety of DCX-type two-body transition operators, we explore the influence of two-body correlations among valence nucleons on the DCX transition amplitudes to the isobaric analog state and to other nonanalog J π=0+ states. In particular, the question of the spin dependence and of the range of the DCX transition operators is explored and the behavior of the transition amplitudes as a function of the valence nucleon number is studied. It is shown that the two-amplitude DCX formula derived by Auerbach, Gibbs, and Piasetzky for a single j n configuration holds also in some cases when configuration mixing is strong. DCX-type transitions from the Ca and Ni isotopes to the Ti and Zn isotopes and from 56Fe to 56Ni are the subject of this study.

Free energy landscape of protein-like chains with discontinuous potentials

NASA Astrophysics Data System (ADS)

Movahed, Hanif Bayat; van Zon, Ramses; Schofield, Jeremy

2012-06-01

In this article the configurational space of two simple protein models consisting of polymers composed of a periodic sequence of four different kinds of monomers is studied as a function of temperature. In the protein models, hydrogen bond interactions, electrostatic repulsion, and covalent bond vibrations are modeled by discontinuous step, shoulder, and square-well potentials, respectively. The protein-like chains exhibit a secondary alpha helix structure in their folded states at low temperatures, and allow a natural definition of a configuration by considering which beads are bonded. Free energies and entropies of configurations are computed using the parallel tempering method in combination with hybrid Monte Carlo sampling of the canonical ensemble of the discontinuous potential system. The probability of observing the most common configuration is used to analyze the nature of the free energy landscape, and it is found that the model with the least number of possible bonds exhibits a funnel-like free energy landscape at low enough temperature for chains with fewer than 30 beads. For longer proteins, the free landscape consists of several minima, where the configuration with the lowest free energy changes significantly by lowering the temperature and the probability of observing the most common configuration never approaches one due to the degeneracy of the lowest accessible potential energy.

Coulomb energy differences in isobaric multiplets

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

Lenzi, S. M.; Farnea, E.; Bazzacco, D.

2007-02-12

By comparing the excitation energies of analogue states in isobaric multiplets, several nuclear structure properties can be studied as a function of the angular momentum up to high spin states. In particular, the mirror nuclei 35Ar and 35Cl show large differences between the excitation energies of analogue negative-parity states at high spin, confirming the important contribution of the relativistic electromagnetic spin-orbit interaction to the Coulomb energy. The single-particle character of the configuration of these states is reproduced with very good accuracy by shell model calculations in the sd and pf shells valence space. In addition, evidence of isospin mixing ismore » deduced from the El transitions linking positive and negative parity states.« less

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

Riande, E.; Guzman, J.; Roman, J.S.

The dipole moments of poly (thiodiethylene glycol terephthalate) chains were determined as a function of temperature by means of dielectric constant measurements in dioxane. The experimental results were found to be in fair agreement with theoretical results based on a rotational isomeric state model in which the required conformational energies were obtained from previous configurational analysis on poly(ethylene terephthalate), poly(diethylene glycol terephthalate) and poly(thiodiethylene glycol). Since poly(thiodiethylene glycol terephthalate) can be considered an alternating copolymer of ethylene terephthalate and thioethylene units, its configuration-dependent properties were compared with those of poly(ethylene terephthalate) and poly(ethylene sulfide). It was found the flexibility ofmore » the copolymer, as expressed by the partition function, intermediate to that of its parent homopolymers. The theoretical results also indicate that the dimensions of poly(thiodiethylene glycol) are similar to those of poly(ethylene terephthalate) while its dipole moment ratio resembles that of poly(ethylene sulfide).« less

Multicontrol Over Graphene–Molecule Hetereojunctions

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

Wang, Yun-Peng; Fry, James N.; Cheng, Hai-Ping

The vertical configuration is a powerful tool recently developed experimentally to investigate field effects in quasi two-dimensional systems. Prototype graphene-based vertical tunneling transistors can achieve an extraordinary control over current density utilizing gate voltages. In this work, we study theoretically vertical tunneling junctions that consist of a monolayer of photoswitchable aryl azobenzene molecules sandwiched between two sheets of graphene. Azobenzene molecules transform between trans and cis conformations upon photoexcitation, thus adding a second knob that enhances the control over physical properties of the junction. Using first-principles methods within the density functional framework, we perform simulations with the inclusion of fieldmore » effects for both trans and cis configurations. Lastly, we find that the interference of interface states resulting from molecule–graphene interactions at the Fermi energy introduces a dual-peak pattern in the transmission functions and dominates the transport properties of gate junctions, shedding new light on interfacial processes.« less

Human life support during interplanetary travel and domicile. II - Generic Modular Flow Schematic modeling

NASA Technical Reports Server (NTRS)

Farral, Joseph F.; Seshan, P. K.; Rohatgi, Naresh K.

1991-01-01

This paper describes the Generic Modular Flow Schematic (GMFS) architecture capable of encompassing all functional elements of a physical/chemical life support system (LSS). The GMFS can be implemented to synthesize, model, analyze, and quantitatively compare many configurations of LSSs, from a simple, completely open-loop to a very complex closed-loop. The GMFS model is coded in ASPEN, a state-of-the-art chemical process simulation program, to accurately compute the material, heat, and power flow quantities for every stream in each of the subsystem functional elements (SFEs) in the chosen configuration of a life support system. The GMFS approach integrates the various SFEs and subsystems in a hierarchical and modular fashion facilitating rapid substitutions and reconfiguration of a life support system. The comprehensive ASPEN material and energy balance output is transferred to a systems and technology assessment spreadsheet for rigorous system analysis and trade studies.

Multicontrol Over Graphene–Molecule Hetereojunctions

DOE PAGES

Wang, Yun-Peng; Fry, James N.; Cheng, Hai-Ping

2017-09-15

The vertical configuration is a powerful tool recently developed experimentally to investigate field effects in quasi two-dimensional systems. Prototype graphene-based vertical tunneling transistors can achieve an extraordinary control over current density utilizing gate voltages. In this work, we study theoretically vertical tunneling junctions that consist of a monolayer of photoswitchable aryl azobenzene molecules sandwiched between two sheets of graphene. Azobenzene molecules transform between trans and cis conformations upon photoexcitation, thus adding a second knob that enhances the control over physical properties of the junction. Using first-principles methods within the density functional framework, we perform simulations with the inclusion of fieldmore » effects for both trans and cis configurations. Lastly, we find that the interference of interface states resulting from molecule–graphene interactions at the Fermi energy introduces a dual-peak pattern in the transmission functions and dominates the transport properties of gate junctions, shedding new light on interfacial processes.« less

Optical conductivity of partially oxidized graphene from first principles

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

Nasehnia, F., E-mail: f.nasehnia@gmail.com; Seifi, M., E-mail: Seifi@guilan.ac.ir

2015-07-07

We investigate the geometry, electronic structure, and optical properties of partially oxidized graphene using density functional theory. Our calculations show that oxygen atoms are chemisorbed on graphene plane and distort carbon atoms vertically, with almost no change in the in-plane structure. The ground state configurations for different oxygen coverages ranging from 2% to 50% (O/C ratio) are calculated and show the strong tendency of oxygen adatoms to aggregate and form discrete islands on graphene plane. It is found that the opened band gap due to oxygen functionalization depends on the oxygen density and the adsorption configuration. The gap is notmore » significant for oxygen densities lower than 8%. The optical conductivities are calculated in the infrared, visible, and ultraviolet regions and show different characteristic features depending on the degree of oxidation. These results imply that optical measurement techniques can be employed to monitor oxidation (or reduction) process as contact-free methods.« less

A density functional theory study on the structural and electronic properties of PbxSbySez (x + y + z = 2, 3) clusters

NASA Astrophysics Data System (ADS)

Peköz, Rengi˙n; Erkoç, Şaki˙r

2018-01-01

The structural and electronic properties of neutral ternary PbxSbySez clusters (x + y + z = 2, 3) in their ground states have been explored by means of density functional theory calculations. The geometric structures and binding energies are systematically explored and for the most stable configurations of each cluster type vibrational frequencies, charges on atoms, energy difference between highest occupied and lowest unoccupied molecular orbitals, and the possible dissociations channels have been analyzed. Depending on being binary or ternary cluster and composition, the most energetic structures have singlet, doublet or triplet ground states, and trimers prefer to form isosceles, equilateral or scalene triangle structure.

Partially ordered state of ice XV

PubMed Central

Komatsu, K.; Noritake, F.; Machida, S.; Sano-Furukawa, A.; Hattori, T.; Yamane, R.; Kagi, H.

2016-01-01

Most ice polymorphs have order–disorder “pairs” in terms of hydrogen positions, which contributes to the rich variety of ice polymorphs; in fact, three recently discovered polymorphs— ices XIII, XIV, and XV—are ordered counter forms to already identified disordered phases. Despite the considerable effort to understand order–disorder transition in ice crystals, there is an inconsistency among the various experiments and calculations for ice XV, the ordered counter form of ice VI, i.e., neutron diffraction observations suggest antiferroelectrically ordered structures, which disagree with dielectric measurement and theoretical studies, implying ferroelectrically ordered structures. Here we investigate in-situ neutron diffraction measurements and density functional theory calculations to revisit the structure and stability of ice XV. We find that none of the completely ordered configurations are particular favored; instead, partially ordered states are established as a mixture of ordered domains in disordered ice VI. This scenario in which several kinds of ordered configuration coexist dispels the contradictions in previous studies. It means that the order–disorder pairs in ice polymorphs are not one-to-one correspondent pairs but rather have one-to-n correspondence, where there are n possible configurations at finite temperature. PMID:27375120

Orbital configuration in CaTiO 3 films on NdGaO 3

DOE PAGES

Cao, Yanwei; Park, Se Young; Liu, Xiaoran; ...

2016-10-13

Despite its use as a constituent layer for realization of a polar metal and interfacial conductivity, the microscopic study of electronic structure of CaTiO 3 is still very limited. Here, we epitaxially stabilized CaTiO 3 films on NdGaO 3 (110) substrates in a layer-by-layer way by pulsed laser deposition. The structural and electronic properties of the films were characterized by reflection-high-energy-electron-diffraction, X-ray diffraction, and element-specific resonant X-ray absorption spectroscopy. To reveal the orbital polarization and the crystal field splitting of the titanium 3d state, X-ray linear dichroism was carried out on CaTiO 3 films, demonstrating the orbital configuration of dmore » xz/d yz < d xy < d 3z2-r2 < d x2-y2. To further explore the origin of this configuration, we performed the first-principles density function theory calculations, which linked the orbital occupation to the on-site energy of Ti 3d orbitals. Finally, these findings can be important for understanding and designing exotic quantum states in heterostructures based on CaTiO 3.« less

When One Configuration Is Not Enough

ERIC Educational Resources Information Center

McMillin, David R.

2008-01-01

For most molecules molecular orbital theory predicts a ground-state electronic configuration that is useful for rationalizing relative bond lengths, magnetic properties, and so forth. However, when electron correlation is a dominant consideration, the ground-state configuration may provide a poor representation of the system. In such cases,…

Normal order and extended Wick theorem for a multiconfiguration reference wave function

NASA Astrophysics Data System (ADS)

Kutzelnigg, Werner; Mukherjee, Debashis

1997-07-01

A generalization of normal ordering and of Wick's theorem with respect to an arbitrary reference function Φ as some generalized "physical vacuum" is formulated in a different (but essentially equivalent) way than that suggested previously by one of the present authors. Guiding principles are that normal order operators with respect to any reference state must be expressible as linear combinations of those with respect to the genuine vacuum, that the vacuum expectation value of a normal order operator must vanish (with respect to the vacuum to which it is in normal order), and that the well-known formalism for a single Slater determinant as physical vacuum must be contained as a special case. The derivation is largely based on the concepts of "Quantum Chemistry in Fock space," which means that particle-number-conserving operators (excitation operators) play a central role. Nevertheless, the contraction rules in the frame of a generalized Wick theorem are derived, that hold for non-particle-number-conserving operators as well. The contraction rules are formulated and illustrated in terms of diagrams. The contractions involve the "residual n-particle density matrices" λ, which are the irreducible (non-factorizable) parts of the conventional n-particle density matrices γ, in the sense of a cumulant expansion for the density. A spinfree formulation is presented as well. The expression of the Hamiltonian in normal order with respect to a multiconfiguration reference function leads to a natural definition of a generalized Fock operator. MC-SCF-theory is easily worked out in this context. The paper concludes with a discussion of the excited configurations and the first-order interacting space, that underlies a perturbative coupled cluster type correction to the MCSCF function for an arbitrary reference function, and with general implications of the new formalism, that is related to "internally contracted multireference configuration interaction." The present generalization of normal ordering is not only valid for arbitrary reference functions, but also if the reference state is an ensemble state.

Multiconfiguration resonating-group theory of the seven-nucleon system with realistic cluster wave functions

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

Fujiwara, Y.; Tang, Y.C.

1985-02-01

The properties of the seven-nucleon system are examined with a multiconfiguration and multi- channel resonating-group calculation. The cluster internal functions employed explain the charge-form-factor data over a wide range of q/sup 2/ and satisfy the variational stability condition quite well. The model space used is spanned by /sup 3/H+..cap alpha.., n+ /sup 6/Li, n+ /sup 6/Li(, and d+ /sup 5/He cluster configurations. The result shows that the specific distortion of the /sup 3/H+..cap alpha.. system is quite significant. With our multiconfiguration calculation, the ground-state energy is improved by more than 1 MeV. The calculated level spectrum agrees well with themore » level spectrum empirically determined. The energy positions of both natural-parity and unnatural-parity levels are reasonably explained. In addition, we find that, because of centrifugal-barrier effects, the aligned configuration generally makes the most sig- nificant contribution. The characteristics of nucleon-exchange terms are also briefly examined. Here it is found that, at sufficiently high energies where sharp resonance levels do not exist, the essential properties of these terms can already be learned by performing relatively simple single-configuration calculations.« less

Adsorption and oxidation of oxalic acid on anatase TiO2 (001) surface: A density functional theory study.

PubMed

Sun, Tao; Wang, Yun; Zhang, Haimin; Liu, Porun; Zhao, Huijun

2015-09-15

Anatase TiO2 (001) surfaces have attracted great interest for photo-degradation of organic species recently due to their high reactivity. In this work, adsorption properties and oxidation mechanisms of oxalic acid on the anatase TiO2 (001) surface have been theoretically investigated using the first-principles density functional theory. Various possible adsorption configurations are considered by diversifying the connectivity of carboxylic groups with the surface. It is found that the adsorption of oxalic acid on the anatase (001) surface prefer the dissociative states. A novel double-bidentate configuration has been found due to the structural match between oxalic acid and the (001) surface. More charge is transferred from the adsorbed oxalic acid to the surface with the double-bidentate configuration when comparing with other adsorption structures. Thus, there is a positive correlation relationship between the transferred charge amount and the interfacial bond numbers when oxalic acid adsorbs on the anatase TiO2 (001) surface. The adsorption energies with dispersion corrections have demonstrated that the van der Waals interactions play an important role in the adsorption, especially when adsorbates are close to the surface. Copyright © 2015 Elsevier Inc. All rights reserved.

Evaluating the electronic structure of formal Ln II ions in Ln II(C 5H 4SiMe 3) 3 1– using XANES spectroscopy and DFT calculations

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

Fieser, Megan E.; Ferrier, Maryline Ghislaine; Su, Jing

Here, the isolation of [K(2.2.2-cryptand)][Ln(C 5H 4SiMe 3) 3], formally containing LnII, for all lanthanides (excluding Pm) was surprising given that +2 oxidation states are typically regarded as inaccessible for most 4f-elements. Herein, X-ray absorption near-edge spectroscopy (XANES), ground-state density functional theory (DFT), and transition dipole moment calculations are used to investigate the possibility that Ln(C 5H 4SiMe 3) 3 1– (Ln = Pr, Nd, Sm, Gd, Tb, Dy, Y, Ho, Er, Tm, Yb and Lu) compounds represented molecular Ln II complexes. Results from the ground-state DFT calculations were supported by additional calculations that utilized complete-active-space multi-configuration approach with second-ordermore » perturbation theoretical correction (CASPT2). Through comparisons with standards, Ln(C 5H 4SiMe 3) 3 1– (Ln = Sm, Tm, Yb, Lu, Y) are determined to contain 4f 6 5d 0 (Sm II), 4f 13 5d 0 (Tm II), 4f 14 5d 0 (Yb II), 4f 14 5d 1 (Lu II), and 4d 1 (Y II) electronic configurations. Additionally, our results suggest that Ln(C 5H 4SiMe 3) 3 1– (Ln = Pr, Nd, Gd, Tb, Dy, Ho, and Er) also contain Ln II ions, but with 4f n 5d 1 configurations (not 4f n +1 5d 0). In these 4f n 5d 1 complexes, the C 3h-symmetric ligand environment provides a highly shielded 5d-orbital of a' symmetry that made the 4f n 5d 1 electronic configurations lower in energy than the more typical 4f n+1 5d 0 configuration.« less

Evaluating the electronic structure of formal Ln II ions in Ln II(C 5H 4SiMe 3) 3 1– using XANES spectroscopy and DFT calculations

DOE PAGES

Fieser, Megan E.; Ferrier, Maryline Ghislaine; Su, Jing; ...

2017-06-30

Here, the isolation of [K(2.2.2-cryptand)][Ln(C 5H 4SiMe 3) 3], formally containing LnII, for all lanthanides (excluding Pm) was surprising given that +2 oxidation states are typically regarded as inaccessible for most 4f-elements. Herein, X-ray absorption near-edge spectroscopy (XANES), ground-state density functional theory (DFT), and transition dipole moment calculations are used to investigate the possibility that Ln(C 5H 4SiMe 3) 3 1– (Ln = Pr, Nd, Sm, Gd, Tb, Dy, Y, Ho, Er, Tm, Yb and Lu) compounds represented molecular Ln II complexes. Results from the ground-state DFT calculations were supported by additional calculations that utilized complete-active-space multi-configuration approach with second-ordermore » perturbation theoretical correction (CASPT2). Through comparisons with standards, Ln(C 5H 4SiMe 3) 3 1– (Ln = Sm, Tm, Yb, Lu, Y) are determined to contain 4f 6 5d 0 (Sm II), 4f 13 5d 0 (Tm II), 4f 14 5d 0 (Yb II), 4f 14 5d 1 (Lu II), and 4d 1 (Y II) electronic configurations. Additionally, our results suggest that Ln(C 5H 4SiMe 3) 3 1– (Ln = Pr, Nd, Gd, Tb, Dy, Ho, and Er) also contain Ln II ions, but with 4f n 5d 1 configurations (not 4f n +1 5d 0). In these 4f n 5d 1 complexes, the C 3h-symmetric ligand environment provides a highly shielded 5d-orbital of a' symmetry that made the 4f n 5d 1 electronic configurations lower in energy than the more typical 4f n+1 5d 0 configuration.« less

Impaction densitometer

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

Parrington, Josef R.

Disclosed is an impaction densitometer having a chamber configured to receive a particle; a beam generator configured to emit a beam; a detector configured to receive the beam and convert a change in intensity of the received beam into an electrical signal corresponding to a particle volume; an impact sensor positioned a known distance from the beam and configured to measure a particle momentum as a function of an impact energy transferred from the particle to the impact sensor; a velocity calculator configured to calculate a particle velocity based on a time it takes the particle to pass through themore » beam and strike the impact sensor; a mass calculator configured to calculate a particle mass as a function of the particle momentum and velocity; and a density calculator configured to calculate a particle density as a function of the particle mass and volume.« less

Dual-state modulation of the contextual cueing effect: Evidence from eye movement recordings.

PubMed

Zhao, Guang; Liu, Qiang; Jiao, Jun; Zhou, Peiling; Li, Hong; Sun, Hong-jin

2012-06-08

The repeated configurations of random elements induce a better search performance than that of the displays of novel random configurations. The mechanism of such contextual cueing effect has been investigated through the use of the RT × Set Size function. There are divergent views on whether the contextual cueing effect is driven by attentional guidance or facilitation of initial perceptual processing or response selection. To explore this question, we used eye movement recording in this study, which offers information about the substages of the search task. The results suggest that the contextual cueing effect is contributed mainly by attentional guidance, and facilitation of response selection also plays a role.

TDRSS system configuration study for space shuttle program

NASA Technical Reports Server (NTRS)

1978-01-01

This study was set up to assure that operation of the shuttle orbiter communications systems met the program requirements when subjected to electrical conditions similar to those which will be encountered during the operational mission. The test program intended to implement an integrated test bed, consisting of applicable orbiter, EVA, payload simulator, STDN, and AF/SCF, as well as the TDRSS equipment. The stated intention of Task 501 Program was to configure the test bed with prototype hardware for a system development test and production hardware for a system verification test. In case of TDRSS when the hardware was not available, simulators whose functional performance was certified to meet appropriate end item specification were used.

Nuclear structure studies performed using the (18O,16O) two-neutron transfer reactions

NASA Astrophysics Data System (ADS)

Carbone, D.; Agodi, C.; Cappuzzello, F.; Cavallaro, M.; Ferreira, J. L.; Foti, A.; Gargano, A.; Lenzi, S. M.; Linares, R.; Lubian, J.; Santagati, G.

2018-02-01

Excitation energy spectra and absolute cross section angular distributions were measured for the 13C(18O,16O)15C two-neutron transfer reaction at 84 MeV incident energy. This reaction selectively populates two-neutron configurations in the states of the residual nucleus. Exact finite-range coupled reaction channel calculations are used to analyse the data. Two approaches are discussed: the extreme cluster and the newly introduced microscopic cluster. The latter makes use of spectroscopic amplitudes in the centre of mass reference frame, derived from shell-model calculations using the Moshinsky transformation brackets. The results describe well the experimental cross section and highlight cluster configurations in the involved wave functions.

Complete active space configuration interaction from state-averaged configuration interaction singles natural orbitals: Analytic first derivatives and derivative coupling vectors

NASA Astrophysics Data System (ADS)

Fales, B. Scott; Shu, Yinan; Levine, Benjamin G.; Hohenstein, Edward G.

2017-09-01

A new complete active space configuration interaction (CASCI) method was recently introduced that uses state-averaged natural orbitals from the configuration interaction singles method (configuration interaction singles natural orbital CASCI, CISNO-CASCI). This method has been shown to perform as well or better than state-averaged complete active space self-consistent field for a variety of systems. However, further development and testing of this method have been limited by the lack of available analytic first derivatives of the CISNO-CASCI energy as well as the derivative coupling between electronic states. In the present work, we present a Lagrangian-based formulation of these derivatives as well as a highly efficient implementation of the resulting equations accelerated with graphical processing units. We demonstrate that the CISNO-CASCI method is practical for dynamical simulations of photochemical processes in molecular systems containing hundreds of atoms.

Complete active space configuration interaction from state-averaged configuration interaction singles natural orbitals: Analytic first derivatives and derivative coupling vectors.

PubMed

Fales, B Scott; Shu, Yinan; Levine, Benjamin G; Hohenstein, Edward G

2017-09-07

A new complete active space configuration interaction (CASCI) method was recently introduced that uses state-averaged natural orbitals from the configuration interaction singles method (configuration interaction singles natural orbital CASCI, CISNO-CASCI). This method has been shown to perform as well or better than state-averaged complete active space self-consistent field for a variety of systems. However, further development and testing of this method have been limited by the lack of available analytic first derivatives of the CISNO-CASCI energy as well as the derivative coupling between electronic states. In the present work, we present a Lagrangian-based formulation of these derivatives as well as a highly efficient implementation of the resulting equations accelerated with graphical processing units. We demonstrate that the CISNO-CASCI method is practical for dynamical simulations of photochemical processes in molecular systems containing hundreds of atoms.

Adsorption of three-domain antifreeze proteins on ice: a study using LGMMAS theory and Monte Carlo simulations.

PubMed

Lopez Ortiz, Juan Ignacio; Torres, Paola; Quiroga, Evelina; Narambuena, Claudio F; Ramirez-Pastor, Antonio J

2017-11-29

In the present work, the adsorption of three-domain antifreeze proteins on ice is studied by combining a statistical thermodynamics based theory and Monte Carlo simulations. The three-domain protein is modeled by a trimer, and the ice surface is represented by a lattice of adsorption sites. The statistical theory, obtained from the exact partition function of non-interacting trimers adsorbed in one dimension and its extension to two dimensions, includes the configuration of the molecule in the adsorbed state, and allows the existence of multiple adsorption states for the protein. We called this theory "lattice-gas model of molecules with multiple adsorption states" (LGMMAS). The main thermodynamics functions (partial and total adsorption isotherms, Helmholtz free energy and configurational entropy) are obtained by solving a non-linear system of j equations, where j is the total number of possible adsorption states of the protein. The theoretical results are contrasted with Monte Carlo simulations, and a modified Langmuir model (MLM) where the arrangement of the adsorption sites in space is immaterial. The formalism introduced here provides exact results in one-dimensional lattices, and offers a very accurate description in two dimensions (2D). In addition, the scheme is capable of predicting the proportion between coverage degrees corresponding to different conformations in the same energetic state. In contrast, the MLM does not distinguish between different adsorption states, and shows severe discrepancies with the 2D simulation results. These findings indicate that the adsorbate structure and the lattice geometry play fundamental roles in determining the statistics of multistate adsorbed molecules, and consequently, must be included in the theory.

Ergodicity, configurational entropy and free energy in pigment solutions and plant photosystems: influence of excited state lifetime.

PubMed

Jennings, Robert C; Zucchelli, Giuseppe

2014-01-01

We examine ergodicity and configurational entropy for a dilute pigment solution and for a suspension of plant photosystem particles in which both ground and excited state pigments are present. It is concluded that the pigment solution, due to the extreme brevity of the excited state lifetime, is non-ergodic and the configurational entropy approaches zero. Conversely, due to the rapid energy transfer among pigments, each photosystem is ergodic and the configurational entropy is positive. This decreases the free energy of the single photosystem pigment array by a small amount. On the other hand, the suspension of photosystems is non-ergodic and the configurational entropy approaches zero. The overall configurational entropy which, in principle, includes contributions from both the single excited photosystems and the suspension which contains excited photosystems, also approaches zero. Thus the configurational entropy upon photon absorption by either a pigment solution or a suspension of photosystem particles is approximately zero. Copyright © 2014 Elsevier B.V. All rights reserved.

Gamow-Teller response in the configuration space of a density-functional-theory-rooted no-core configuration-interaction model

NASA Astrophysics Data System (ADS)

Konieczka, M.; Kortelainen, M.; Satuła, W.

2018-03-01

Background: The atomic nucleus is a unique laboratory in which to study fundamental aspects of the electroweak interaction. This includes a question concerning in medium renormalization of the axial-vector current, which still lacks satisfactory explanation. Study of spin-isospin or Gamow-Teller (GT) response may provide valuable information on both the quenching of the axial-vector coupling constant as well as on nuclear structure and nuclear astrophysics. Purpose: We have performed a seminal calculation of the GT response by using the no-core configuration-interaction approach rooted in multireference density functional theory (DFT-NCCI). The model treats properly isospin and rotational symmetries and can be applied to calculate both the nuclear spectra and transition rates in atomic nuclei, irrespectively of their mass and particle-number parity. Methods: The DFT-NCCI calculation proceeds as follows: First, one builds a configuration space by computing relevant, for a given physical problem, (multi)particle-(multi)hole Slater determinants. Next, one applies the isospin and angular-momentum projections and performs the isospin and K mixing in order to construct a model space composed of linearly dependent states of good angular momentum. Eventually, one mixes the projected states by solving the Hill-Wheeler-Griffin equation. Results: The method is applied to compute the GT strength distribution in selected N ≈Z nuclei including the p -shell 8Li and 8Be nuclei and the s d -shell well-deformed nucleus 24Mg. In order to demonstrate a flexibility of the approach we present also a calculation of the superallowed GT β decay in doubly-magic spherical 100Sn and the low-spin spectrum in 100In. Conclusions: It is demonstrated that the DFT-NCCI model is capable of capturing the GT response satisfactorily well by using a relatively small configuration space, exhausting simultaneously the GT sum rule. The model, due to its flexibility and broad range of applicability, may either serve as a complement or even as an alternative to other theoretical approaches, including the conventional nuclear shell model.

Energy Levels in Quantum Wells.

NASA Astrophysics Data System (ADS)

Zang, Jan Xin

Normalized analytical equations for eigenstates of an arbitrary one-dimensional configuration of square potentials in a well have been derived. The general formulation is used to evaluate the energy levels of a particle in a very deep potential well containing seven internal barriers. The configuration can be considered as a finite superlattice sample or as a simplified model for a sample with only several atom layers. The results are shown in graphical forms as functions of the height and width of the potential barriers and as functions of the ratio of the effective mass in barrier to the mass in well. The formation of energy bands and surface eigenstates from eigenstates of a deep single well, the coming close of two energy bands and a surface state which are separate ordinarily, and mixing of the wave function of a surface state with the bulk energy bands are seen. Then the normalized derivation is extended to study the effect of a uniform electric field applied across a one-dimensional well containing an internal configuration of square potentials The general formulation is used to calculate the electric field dependence of the energy levels of a deep well with five internal barriers. Typical results are shown in graphical forms as functions of the barrier height, barrier width, barrier effective mass and the field strength. The formation of Stark ladders and surface states from the eigenstates of a single deep well in an electric field, the localization process of wave functions with changing barrier height, width, and field strength and their anticrossing behaviors are seen. The energy levels of a hydrogenic impurity in a uniform medium and in a uniform magnetic field are calculated with variational methods. The energy eigenvalues for the eigenstates with major quantum number less than or equal to 3 are obtained. The results are consistent with previous results. Furthermore, the energy levels of a hydrogenic impurity at the bottom of a one-dimensional parabolic quantum well with a magnetic field normal to the plane of the well are calculated with the finite-basis-set variational method. The limit of small radial distance and the limit of great radial distance are considered to choose a set of proper basis functions. It is found that the energy levels increase with increasing parabolic parameter alpha and increase with increasing normalized magnetic field strength gamma except those levels with magnetic quantum number m < 0 at small gamma.

Head-on collision of multistate ultralight BEC dark matter configurations

NASA Astrophysics Data System (ADS)

Guzmán, F. S.; Avilez, Ana A.

2018-06-01

Density profiles of ultralight Bose-condensate dark matter inferred from numerical simulations of structure formation, ruled by the Gross-Pitaevskii-Poisson (GPP) system of equations, have a core-tail structure. Multistate equilibrium configurations of the GPP system, on the other hand, have a similar core-tail density profile. We now submit these multistate configurations to highly dynamical scenarios and show their potential as providers of appropriate density profiles of structures. We present the simulation of head-on collisions between two equilibrium configurations of the GPP system of equations, including the collision of ground state with multistate configurations. We study the regimes of solitonic and merger behavior and show generic properties of the dynamics of the system, including the relaxation process and attractor density profiles. We show that the merger of multistate configurations has the potential to produce core-tail density profiles, with the core dominated by the ground state and the halo dominated by an additional state.

Experimental and Theoretical Investigations of Doubly-excited Sextet States in

NASA Astrophysics Data System (ADS)

Lin, Bin; Berry, H. Gordon; Livingston, A. Eugene; Garnir, Henri-Pierre; Bastin, Thierry; Désesquelles, J.

2002-05-01

The energies and wave functions of the highly doubly-excited sextet states of boron-like O IV, F V and Ne VI are calculated with the Multi-Configuration Hartree-Fock (MCHF) plus the hydrogen-like QED effects and higher-order corrections method. The highly doubly-excited sextet states of boron-like O IV, F V and Ne VI are well above several ionization levels and metastable, and possible candidates for XUV- and soft x-ray laser and energy storage. Three doubly-excited sextet configurations (1s2s2p3 6So, 1s2s2p23s 6P and 1s2p33s 6So) are studied. The wavelengths of electric dipole transitions from the inner-shell excited terms 1s2s2p23s 6P-1s2p33s 6So are investigated by the beam-foil spectroscopy in the XUV spectral region. The predicted transition wavelengths agree with the experiment to 0.08Å. The higher-order corrections and fine structures are found to be critically important in these comparisons.

Effect of gradual ordering of Ge/Sb atoms on chemical bonding: A proposed mechanism for the formation of crystalline Ge2Sb2Te5

NASA Astrophysics Data System (ADS)

Singh, Janpreet; Singh, Gurinder; Kaura, Aman; Tripathi, S. K.

2018-04-01

Using first principle calculations, we study the atomic arrangement and bonding mechanism in the crystalline phase of Ge2Sb2Te5 (GST). It is found that the stability of GST depends on the gradual ordering of Ge/Sb atoms. The configurations with different concentration of Ge/Sb in layers have been analyzed by the partial density of state, electron localization function and Bader charge distribution. The s and p-states of Ge atom alter with different stacking configurations but there is no change in Sb and Te atom states. Our findings show that the bonding between Ge-Te is not only responsible for the stability of GST alloy but can also predict which composition can show generic features of phase change material. As the number of Ge atoms near to vacancy layer decreases, Ge donates more charge. A growth model has been proposed for the formation of crystalline phase which justifies the structure models proposed in the literature.

Brain State Differentiation and Behavioral Inflexibility in Autism†

PubMed Central

Uddin, Lucina Q.; Supekar, Kaustubh; Lynch, Charles J.; Cheng, Katherine M.; Odriozola, Paola; Barth, Maria E.; Phillips, Jennifer; Feinstein, Carl; Abrams, Daniel A.; Menon, Vinod

2015-01-01

Autism spectrum disorders (ASDs) are characterized by social impairments alongside cognitive and behavioral inflexibility. While social deficits in ASDs have extensively been characterized, the neurobiological basis of inflexibility and its relation to core clinical symptoms of the disorder are unknown. We acquired functional neuroimaging data from 2 cohorts, each consisting of 17 children with ASDs and 17 age- and IQ-matched typically developing (TD) children, during stimulus-evoked brain states involving performance of social attention and numerical problem solving tasks, as well as during intrinsic, resting brain states. Effective connectivity between key nodes of the salience network, default mode network, and central executive network was used to obtain indices of functional organization across evoked and intrinsic brain states. In both cohorts examined, a machine learning algorithm was able to discriminate intrinsic (resting) and evoked (task) functional brain network configurations more accurately in TD children than in children with ASD. Brain state discriminability was related to severity of restricted and repetitive behaviors, indicating that weak modulation of brain states may contribute to behavioral inflexibility in ASD. These findings provide novel evidence for a potential link between neurophysiological inflexibility and core symptoms of this complex neurodevelopmental disorder. PMID:25073720

Elementary derivation of the quantum propagator for the harmonic oscillator

NASA Astrophysics Data System (ADS)

Shao, Jiushu

2016-10-01

Operator algebra techniques are employed to derive the quantum evolution operator for the harmonic oscillator. The derivation begins with the construction of the annihilation and creation operators and the determination of the wave function for the coherent state as well as its time-dependent evolution, and ends with the transformation of the propagator in a mixed position-coherent-state representation to the desired one in configuration space. Throughout the entire procedure, besides elementary operator manipulations, it is only necessary to solve linear differential equations and to calculate Gaussian integrals.

The relationship between loudness intensity functions and the click-ABR wave V latency.

PubMed

Serpanos, Y C; O'Malley, H; Gravel, J S

1997-10-01

To assess the relationship of loudness growth and the click-evoked auditory brain stem response (ABR) wave V latency-intensity function (LIF) in listeners with normal hearing or cochlear hearing loss. The effect of hearing loss configuration on the intensity functions was also examined. Behavioral and electrophysiological intensity functions were obtained using click stimuli of comparable intensities in listeners with normal hearing (Group I; n = 10), and cochlear hearing loss of flat (Group II; n = 10) or sloping (Group III; n = 10) configurations. Individual intensity functions were obtained from measures of loudness growth using the psychophysical methods of absolute magnitude estimation and production of loudness (geometrically averaged to provide the measured loudness function), and from the wave V latency measures of the ABR. Slope analyses for the behavioral and electrophysiological intensity functions were separately performed by group. The loudness growth functions for the groups with cochlear hearing loss approximated the normal function at high intensities, with overall slope values consistent with those reported from previous psychophysical research. The ABR wave V LIF for the group with a flat configuration of cochlear hearing loss approximated the normal function at high intensities, and was displaced parallel to the normal function for the group with sloping configuration. The relationship between the behavioral and electrophysiological intensity functions was examined at individual intensities across the range of the functions for each subject. A significant relationship was obtained between loudness and the ABR wave V LIFs for the groups with normal hearing and flat configuration of cochlear hearing loss; the association was not significant (p = 0.10) for the group with a sloping configuration of cochlear hearing loss. The results of this study established a relationship between loudness and the ABR wave V latency for listeners with normal hearing, and flat cochlear hearing loss. In listeners with a sloping configuration of cochlear hearing loss, the relationship was not significant. This suggests that the click-evoked ABR may be used to estimate loudness growth at least for individuals with normal hearing and those with a flat configuration of cochlear hearing loss. Predictive equations were derived to estimate loudness growth for these groups. The use of frequency-specific stimuli may provide more precise information on the nature of the relationship between loudness growth and the ABR wave V latency, particularly for listeners with sloping configurations of cochlear hearing loss.

Discourse-voice regulatory strategies in the psychotherapeutic interaction: a state-space dynamics analysis

PubMed Central

Tomicic, Alemka; Martínez, Claudio; Pérez, J. Carola; Hollenstein, Tom; Angulo, Salvador; Gerstmann, Adam; Barroux, Isabelle; Krause, Mariane

2015-01-01

This study seeks to provide evidence of the dynamics associated with the configurations of discourse-voice regulatory strategies in patient–therapist interactions in relevant episodes within psychotherapeutic sessions. Its central assumption is that discourses manifest themselves differently in terms of their prosodic characteristics according to their regulatory functions in a system of interactions. The association between discourse and vocal quality in patients and therapists was analyzed in a sample of 153 relevant episodes taken from 164 sessions of five psychotherapies using the state space grid (SSG) method, a graphical tool based on the dynamic systems theory (DST). The results showed eight recurrent and stable discourse-voice regulatory strategies of the patients and three of the therapists. Also, four specific groups of these discourse-voice strategies were identified. The latter were interpreted as regulatory configurations, that is to say, as emergent self-organized groups of discourse-voice regulatory strategies constituting specific interactional systems. Both regulatory strategies and their configurations differed between two types of relevant episodes: Change Episodes and Rupture Episodes. As a whole, these results support the assumption that speaking and listening, as dimensions of the interaction that takes place during therapeutic conversation, occur at different levels. The study not only shows that these dimensions are dependent on each other, but also that they function as a complex and dynamic whole in therapeutic dialog, generating relational offers which allow the patient and the therapist to regulate each other and shape the psychotherapeutic process that characterizes each type of relevant episode. PMID:25932014

Anisotropic non-gaussianity from rotational symmetry breaking excited initial states

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

Ashoorioon, Amjad; Casadio, Roberto; Dipartimento di Fisica e Astronomia, Alma Mater Università di Bologna,via Irnerio 46, 40126 Bologna

2016-12-01

If the initial quantum state of the primordial perturbations broke rotational invariance, that would be seen as a statistical anisotropy in the angular correlations of the cosmic microwave background radiation (CMBR) temperature fluctuations. This can be described by a general parameterisation of the initial conditions that takes into account the possible direction-dependence of both the amplitude and the phase of particle creation during inflation. The leading effect in the CMBR two-point function is typically a quadrupole modulation, whose coefficient is analytically constrained here to be |B|≲0.06. The CMBR three-point function then acquires enhanced non-gaussianity, especially for the local configurations. Inmore » the large occupation number limit, a distinctive prediction is a modulation of the non-gaussianity around a mean value depending on the angle that short and long wavelength modes make with the preferred direction. The maximal variations with respect to the mean value occur for the configurations which are coplanar with the preferred direction and the amplitude of the non-gaussianity increases (decreases) for the short wavelength modes aligned with (perpendicular to) the preferred direction. For a high scale model of inflation with maximally pumped up isotropic occupation and ϵ≃0.01 the difference between these two configurations is about 0.27, which could be detectable in the future. For purely anisotropic particle creation, the non-Gaussianity can be larger and its anisotropic feature very sharp. The non-gaussianity can then reach f{sub NL}∼30 in the preferred direction while disappearing from the correlations in the orthogonal plane.« less

Increased sensitivity to age-related differences in brain functional connectivity during continuous multiple object tracking compared to resting-state.

PubMed

Dørum, Erlend S; Kaufmann, Tobias; Alnæs, Dag; Andreassen, Ole A; Richard, Geneviève; Kolskår, Knut K; Nordvik, Jan Egil; Westlye, Lars T

2017-03-01

Age-related differences in cognitive agility vary greatly between individuals and cognitive functions. This heterogeneity is partly mirrored in individual differences in brain network connectivity as revealed using resting-state functional magnetic resonance imaging (fMRI), suggesting potential imaging biomarkers for age-related cognitive decline. However, although convenient in its simplicity, the resting state is essentially an unconstrained paradigm with minimal experimental control. Here, based on the conception that the magnitude and characteristics of age-related differences in brain connectivity is dependent on cognitive context and effort, we tested the hypothesis that experimentally increasing cognitive load boosts the sensitivity to age and changes the discriminative network configurations. To this end, we obtained fMRI data from younger (n=25, mean age 24.16±5.11) and older (n=22, mean age 65.09±7.53) healthy adults during rest and two load levels of continuous multiple object tracking (MOT). Brain network nodes and their time-series were estimated using independent component analysis (ICA) and dual regression, and the edges in the brain networks were defined as the regularized partial temporal correlations between each of the node pairs at the individual level. Using machine learning based on a cross-validated regularized linear discriminant analysis (rLDA) we attempted to classify groups and cognitive load from the full set of edge-wise functional connectivity indices. While group classification using resting-state data was highly above chance (approx. 70% accuracy), functional connectivity (FC) obtained during MOT strongly increased classification performance, with 82% accuracy for the young and 95% accuracy for the old group at the highest load level. Further, machine learning revealed stronger differentiation between rest and task in young compared to older individuals, supporting the notion of network dedifferentiation in cognitive aging. Task-modulation in edgewise FC was primarily observed between attention- and sensorimotor networks; with decreased negative correlations between attention- and default mode networks in older adults. These results demonstrate that the magnitude and configuration of age-related differences in brain functional connectivity are partly dependent on cognitive context and load, which emphasizes the importance of assessing brain connectivity differences across a range of cognitive contexts beyond the resting-state. Copyright © 2017 Elsevier Inc. All rights reserved.

An atomic orbital based real-time time-dependent density functional theory for computing electronic circular dichroism band spectra

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

Goings, Joshua J.; Li, Xiaosong, E-mail: xsli@uw.edu

2016-06-21

One of the challenges of interpreting electronic circular dichroism (ECD) band spectra is that different states may have different rotatory strength signs, determined by their absolute configuration. If the states are closely spaced and opposite in sign, observed transitions may be washed out by nearby states, unlike absorption spectra where transitions are always positive additive. To accurately compute ECD bands, it is necessary to compute a large number of excited states, which may be prohibitively costly if one uses the linear-response time-dependent density functional theory (TDDFT) framework. Here we implement a real-time, atomic-orbital based TDDFT method for computing the entiremore » ECD spectrum simultaneously. The method is advantageous for large systems with a high density of states. In contrast to previous implementations based on real-space grids, the method is variational, independent of nuclear orientation, and does not rely on pseudopotential approximations, making it suitable for computation of chiroptical properties well into the X-ray regime.« less

Effect of core polarizability on photoionization cross-section calculations.

NASA Technical Reports Server (NTRS)

Kirkpatrick, R. C.

1972-01-01

Demonstration of the importance of core polarizability in a case where cancellation is only moderate, with suggestion of an improvement to the scaled Thomas-Fermi (STF) wave functions of Stewart and Rotenberg (1965). The inclusion of dipole polarizability of the core for argon is shown to substantially improve the agreement between the theoretical and experimental photoionization cross sections for the ground-state configuration.

Introduction to Satellite Communications.

DTIC Science & Technology

1974-04-15

diagram. . 9-18 9-14 Three basic oscillator configurations functional diagram. 9-20 9-15 Oneshot emitter coupled monostable multivibrator schematic...recognized the potential advantages inherent in the use of satellites and have had research and development programs in effect for a number of years...Radio Relays. The United States has long been interested in satellites for a variety of reasons, and research in this field has been accelerated since

Tradeoffs in Flight Design Upset Mitigation in State of the Art FPGAs: Hardened by Design vs. Design Level Hardening

NASA Technical Reports Server (NTRS)

Swift, Gary M.; Roosta, Ramin

2004-01-01

This presentation compares and contrasts the effectiveness and the system/designer impacts of the two main approaches to upset hardening: the Actel approach (RTSX-S and RTAX-S) of low-level (inside each flip-flop) triplication and the Xilinx approach (Virtex and Virtex2) of design-level triplication of both functional blocks and voters. The effectiveness of these approaches is compared using measurements made in conjunction with each of the FPGAs' manufacturer: for Actel, published data [1] and for Xilinx, recent results from the Xilinx SEE Test Consortium (note that the author is an active and founding member). The impacts involve Actel advantages in the areas of transistor-utilization efficiency and minimizing designer involvement in the triplication while the Xilinx advantages relate to the ability to custom tailor upset hardness and the flexibility of re-configurability. Additionally, there are currently clear Xilinx advantages in available features such as the number of I/O's, logic cells, and RAM blocks as well as speed. However, the advantage of the Actel anti-fuses for configuration over the Xilinx SRAM cells is that the latter need additional functionality and external circuitry (PROMs and, at least a watchdog timer) for configuration and configuration scrubbing. Further, although effectively mitigated if done correctly, the proton upset-ability of the Xilinx FPGAs is a concern in severe proton-rich environments. Ultimately, both manufacturers' upset hardening is limited by SEFI (single-event functional interrupt) rates where it appears the Actel results are better although the Xilinx Virtex2-family result of about one SEFI in 65 device-years in solar-min GCR (the more intense part of the galactic cosmic-ray background) should be acceptable to most missions

Analytical excited state forces for the time-dependent density-functional tight-binding method.

PubMed

Heringer, D; Niehaus, T A; Wanko, M; Frauenheim, Th

2007-12-01

An analytical formulation for the geometrical derivatives of excitation energies within the time-dependent density-functional tight-binding (TD-DFTB) method is presented. The derivation is based on the auxiliary functional approach proposed in [Furche and Ahlrichs, J Chem Phys 2002, 117, 7433]. To validate the quality of the potential energy surfaces provided by the method, adiabatic excitation energies, excited state geometries, and harmonic vibrational frequencies were calculated for a test set of molecules in excited states of different symmetry and multiplicity. According to the results, the TD-DFTB scheme surpasses the performance of configuration interaction singles and the random phase approximation but has a lower quality than ab initio time-dependent density-functional theory. As a consequence of the special form of the approximations made in TD-DFTB, the scaling exponent of the method can be reduced to three, similar to the ground state. The low scaling prefactor and the satisfactory accuracy of the method makes TD-DFTB especially suitable for molecular dynamics simulations of dozens of atoms as well as for the computation of luminescence spectra of systems containing hundreds of atoms. (c) 2007 Wiley Periodicals, Inc.

Determination of the structural properties of the aqueous electrolyte LiCl6H 2 O at the supercooled state using the Reverse Monte Carlo (RMC) simulation

NASA Astrophysics Data System (ADS)

ZIANE, M.; HABCHI, M.; DEROUICHE, A.; MESLI, S. M.; BENZOUINE, F.; KOTBI, M.

2017-03-01

A structural study of an aqueous electrolyte whose experimental results are available. It is a solution of A structural study of an aqueous electrolyte whose experimental results are available. It is a solution LiCl6H 2 O type at supercooled state (162K) contrasted with pure water at room temperature by means of Partial Distribution Functions (PDF) issue from neutron scattering technique. The aqueous electrolyte solution of the chloride lithium LiCl presents interesting properties which is studied by different methods at different concentration and thermodynamical states: This system possesses the property to become a glass through a metastable supercooled state when the temperature decreases. Based on these partial functions, the Reverse Monte Carlo method (RMC) computes radial correlation functions which allow exploring a number of structural features of the system. The purpose of the RMC is to produce a consistent configuration with the experimental data. They are usually the most important in the limit of systematic errors (of unknown distribution).

A simple scaling law for the equation of state and the radial distribution functions calculated by density-functional theory molecular dynamics

NASA Astrophysics Data System (ADS)

Danel, J.-F.; Kazandjian, L.

2018-06-01

It is shown that the equation of state (EOS) and the radial distribution functions obtained by density-functional theory molecular dynamics (DFT-MD) obey a simple scaling law. At given temperature, the thermodynamic properties and the radial distribution functions given by a DFT-MD simulation remain unchanged if the mole fractions of nuclei of given charge and the average volume per atom remain unchanged. A practical interest of this scaling law is to obtain an EOS table for a fluid from that already obtained for another fluid if it has the right characteristics. Another practical interest of this result is that an asymmetric mixture made up of light and heavy atoms requiring very different time steps can be replaced by a mixture of atoms of equal mass, which facilitates the exploration of the configuration space in a DFT-MD simulation. The scaling law is illustrated by numerical results.

Optimal atomic structure of amorphous silicon obtained from density functional theory calculations

NASA Astrophysics Data System (ADS)

Pedersen, Andreas; Pizzagalli, Laurent; Jónsson, Hannes

2017-06-01

Atomic structure of amorphous silicon consistent with several reported experimental measurements has been obtained from annealing simulations using electron density functional theory calculations and a systematic removal of weakly bound atoms. The excess energy and density with respect to the crystal are well reproduced in addition to radial distribution function, angular distribution functions, and vibrational density of states. No atom in the optimal configuration is locally in a crystalline environment as deduced by ring analysis and common neighbor analysis, but coordination defects are present at a level of 1%-2%. The simulated samples provide structural models of this archetypal disordered covalent material without preconceived notion of the atomic ordering or fitting to experimental data.

Effects of Energy Dissipation in the Sphere-Restricted Full Three-Body Problem

NASA Astrophysics Data System (ADS)

Gabriel, T. S. J.

Recently, the classical N-Body Problem has been adjusted to account for celestial bodies made of constituents of finite density. By imposing a minima on the achievable distance between particles, minimum energy resting states are allowed by the problem. The Full N-Body Problem allows for the dissipation of mechanical energy through surface-surface interactions via impacts or by way of tidal deformation. Barring exogeneous forces and allowing for the dissipation of energy, these systems have discrete, and sometimes multiple, minimum energy states for a given angular momentum. Building the dynamical framework of such finite density systems is a necessary process in outlining the evolution of rubble pile asteroids and other gravitational-granular systems such as protoplanetary discs, and potentially planetary rings, from a theoretical point of view. In all cases, resting states are expected to occur as a necessary step in the ongoing processes of solar system formation and evolution. Previous studies of this problem have been performed in the N=3 case where the bodies are indistinguishable spheres, with all possible relative equilibria and their stability having been identified as a function of the angular momentum of the system. These studies uncovered that at certain levels of angular momentum there exists two minimum energy states, a global and local minimum. Thus a question of interest is in which of these states a dissipative system would preferentially settle and the sensitivity of results to changes in dissipation parameters. Assuming equal-sized, perfectly-rigid bodies, this study investigates the dynamical evolution of three spheres under the influence of mutual gravity and impact mechanics as a function of dissipation parameters. A purpose-written, C-based, Hard Sphere Discrete Element Method code has been developed to integrate trajectories and resolve contact mechanics as grains evolve into minimum energy configurations. By testing many randomized initial conditions, statistics are measured regarding minimum energy states for a given angular momentum range. A trend in the Sphere-Restricted Full Three-Body Problem producing an end state of one configuration over another is found as a function of angular momentum and restitution.

Ferromagnetic-Insulator-Based Superconducting Junctions as Sensitive Electron Thermometers

NASA Astrophysics Data System (ADS)

Giazotto, F.; Solinas, P.; Braggio, A.; Bergeret, F. S.

2015-10-01

We present an exhaustive theoretical analysis of charge and thermoelectric transport in a normal-metal-ferromagnetic-insulator-superconductor junction and explore the possibility of its use as a sensitive thermometer. We investigate the transfer functions and the intrinsic noise performance for different measurement configurations. A common feature of all configurations is that the best temperature-noise performance is obtained in the nonlinear temperature regime for a structure based on an Europium chalcogenide ferromagnetic insulator in contact with a superconducting Al film structure. For an open-circuit configuration, although the maximal intrinsic temperature sensitivity can achieve 10 nK Hz-1 /2 , a realistic amplifying chain will reduce the sensitivity up to 10 μ K Hz-1 /2 . To overcome this limitation, we propose a measurement scheme in a closed-circuit configuration based on state-of-the-art superconducting-quantum-interference-device detection technology in an inductive setup. In such a case, we show that temperature-noise can be as low as 35 nK Hz-1 /2 . We also discuss a temperature-to-frequency converter where the obtained thermovoltage developed over a Josephson junction operated in the dissipative regime is converted into a high-frequency signal. We predict that the structure can generate frequencies up to approximately 120 GHz and transfer functions up to 200 GHz /K at around 1 K. If operated as an electron thermometer, the device may provide temperature-noise lower than 35 nK Hz-1 /2 thereby being potentially attractive for radiation-sensing applications.

Excitation energies of particle-hole states in {sup 208}Pb and the surface delta interaction

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

Heusler, A., E-mail: A.Heusler@mpi-hd.mpg.de; Jolos, R. V., E-mail: Jolos@theor.jinr.ru; Brentano, P. von, E-mail: Brentano@ikp.uni-koeln.de

2013-07-15

The schematic shell model without residual interaction (SSM) assumes the same excitation energy for all spins in each particle-hole configuration multiplet. In {sup 208}Pb, more than forty states are known to contain almost the full strength of a single particle-hole configuration. The experimental excitation energy for a state with a certain spin differs from the energy predicted by the SSM by -0.2 to +0.6 MeV. The multiplet splitting is calculated with the surface delta interaction; it corresponds to the diagonal matrix element of the residual interaction in the SSM. For states containing more than 90% strength of a certain configurationmore » and for the centroid of several completely observed configurations, the calculated multiplet splitting often approximates the experimental excitation energy within 30 keV. The strong mixing within some pairs of states containing the full strengths of two configurations is explained.« less

Building polyhedra by self-assembly: theory and experiment.

PubMed

Kaplan, Ryan; Klobušický, Joseph; Pandey, Shivendra; Gracias, David H; Menon, Govind

2014-01-01

We investigate the utility of a mathematical framework based on discrete geometry to model biological and synthetic self-assembly. Our primary biological example is the self-assembly of icosahedral viruses; our synthetic example is surface-tension-driven self-folding polyhedra. In both instances, the process of self-assembly is modeled by decomposing the polyhedron into a set of partially formed intermediate states. The set of all intermediates is called the configuration space, pathways of assembly are modeled as paths in the configuration space, and the kinetics and yield of assembly are modeled by rate equations, Markov chains, or cost functions on the configuration space. We review an interesting interplay between biological function and mathematical structure in viruses in light of this framework. We discuss in particular: (i) tiling theory as a coarse-grained description of all-atom models; (ii) the building game-a growth model for the formation of polyhedra; and (iii) the application of these models to the self-assembly of the bacteriophage MS2. We then use a similar framework to model self-folding polyhedra. We use a discrete folding algorithm to compute a configuration space that idealizes surface-tension-driven self-folding and analyze pathways of assembly and dominant intermediates. These computations are then compared with experimental observations of a self-folding dodecahedron with side 300 μm. In both models, despite a combinatorial explosion in the size of the configuration space, a few pathways and intermediates dominate self-assembly. For self-folding polyhedra, the dominant intermediates have fewer degrees of freedom than comparable intermediates, and are thus more rigid. The concentration of assembly pathways on a few intermediates with distinguished geometric properties is biologically and physically important, and suggests deeper mathematical structure.

Time-dependent density functional theory beyond Kohn-Sham Slater determinants.

PubMed

Fuks, Johanna I; Nielsen, Søren E B; Ruggenthaler, Michael; Maitra, Neepa T

2016-08-03

When running time-dependent density functional theory (TDDFT) calculations for real-time simulations of non-equilibrium dynamics, the user has a choice of initial Kohn-Sham state, and typically a Slater determinant is used. We explore the impact of this choice on the exchange-correlation potential when the physical system begins in a 50 : 50 superposition of the ground and first-excited state of the system. We investigate the possibility of judiciously choosing a Kohn-Sham initial state that minimizes errors when adiabatic functionals are used. We find that if the Kohn-Sham state is chosen to have a configuration matching the one that dominates the interacting state, this can be achieved for a finite time duration for some but not all such choices. When the Kohn-Sham system does not begin in a Slater determinant, we further argue that the conventional splitting of the exchange-correlation potential into exchange and correlation parts has limited value, and instead propose a decomposition into a "single-particle" contribution that we denote v, and a remainder. The single-particle contribution can be readily computed as an explicit orbital-functional, reduces to exchange in the Slater determinant case, and offers an alternative to the adiabatic approximation as a starting point for TDDFT approximations.

An intermediate along the recovery stroke of myosin VI revealed by X-ray crystallography and molecular dynamics.

PubMed

Blanc, Florian; Isabet, Tatiana; Benisty, Hannah; Sweeney, H Lee; Cecchini, Marco; Houdusse, Anne

2018-06-12

Myosins form a class of actin-based, ATPase motor proteins that mediate important cellular functions such as cargo transport and cell motility. Their functional cycle involves two large-scale swings of the lever arm: the force-generating powerstroke, which takes place on actin, and the recovery stroke during which the lever arm is reprimed into an armed configuration. Previous analyses of the prerecovery (postrigor) and postrecovery (prepowerstroke) states predicted that closure of switch II in the ATP binding site precedes the movement of the converter and the lever arm. Here, we report on a crystal structure of myosin VI, called pretransition state (PTS), which was solved at 2.2 Å resolution. Structural analysis and all-atom molecular dynamics simulations are consistent with PTS being an intermediate along the recovery stroke, where the Relay/SH1 elements adopt a postrecovery conformation, and switch II remains open. In this state, the converter appears to be largely uncoupled from the motor domain and explores an ensemble of partially reprimed configurations through extensive, reversible fluctuations. Moreover, we found that the free energy cost of hydrogen-bonding switch II to ATP is lowered by more than 10 kcal/mol compared with the prerecovery state. These results support the conclusion that closing of switch II does not initiate the recovery stroke transition in myosin VI. Rather, they suggest a mechanism in which lever arm repriming would be mostly driven by thermal fluctuations and eventually stabilized by the switch II interaction with the nucleotide in a ratchet-like fashion.

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.

Replicability of time-varying connectivity patterns in large resting state fMRI samples.

PubMed

Abrol, Anees; Damaraju, Eswar; Miller, Robyn L; Stephen, Julia M; Claus, Eric D; Mayer, Andrew R; Calhoun, Vince D

2017-12-01

The past few years have seen an emergence of approaches that leverage temporal changes in whole-brain patterns of functional connectivity (the chronnectome). In this chronnectome study, we investigate the replicability of the human brain's inter-regional coupling dynamics during rest by evaluating two different dynamic functional network connectivity (dFNC) analysis frameworks using 7 500 functional magnetic resonance imaging (fMRI) datasets. To quantify the extent to which the emergent functional connectivity (FC) patterns are reproducible, we characterize the temporal dynamics by deriving several summary measures across multiple large, independent age-matched samples. Reproducibility was demonstrated through the existence of basic connectivity patterns (FC states) amidst an ensemble of inter-regional connections. Furthermore, application of the methods to conservatively configured (statistically stationary, linear and Gaussian) surrogate datasets revealed that some of the studied state summary measures were indeed statistically significant and also suggested that this class of null model did not explain the fMRI data fully. This extensive testing of reproducibility of similarity statistics also suggests that the estimated FC states are robust against variation in data quality, analysis, grouping, and decomposition methods. We conclude that future investigations probing the functional and neurophysiological relevance of time-varying connectivity assume critical importance. Copyright © 2017 The Authors. Published by Elsevier Inc. All rights reserved.

Replicability of time-varying connectivity patterns in large resting state fMRI samples

PubMed Central

Abrol, Anees; Damaraju, Eswar; Miller, Robyn L.; Stephen, Julia M.; Claus, Eric D.; Mayer, Andrew R.; Calhoun, Vince D.

2018-01-01

The past few years have seen an emergence of approaches that leverage temporal changes in whole-brain patterns of functional connectivity (the chronnectome). In this chronnectome study, we investigate the replicability of the human brain’s inter-regional coupling dynamics during rest by evaluating two different dynamic functional network connectivity (dFNC) analysis frameworks using 7 500 functional magnetic resonance imaging (fMRI) datasets. To quantify the extent to which the emergent functional connectivity (FC) patterns are reproducible, we characterize the temporal dynamics by deriving several summary measures across multiple large, independent age-matched samples. Reproducibility was demonstrated through the existence of basic connectivity patterns (FC states) amidst an ensemble of inter-regional connections. Furthermore, application of the methods to conservatively configured (statistically stationary, linear and Gaussian) surrogate datasets revealed that some of the studied state summary measures were indeed statistically significant and also suggested that this class of null model did not explain the fMRI data fully. This extensive testing of reproducibility of similarity statistics also suggests that the estimated FC states are robust against variation in data quality, analysis, grouping, and decomposition methods. We conclude that future investigations probing the functional and neurophysiological relevance of time-varying connectivity assume critical importance. PMID:28916181

Set-theoretic estimation of hybrid system configurations.

PubMed

Benazera, Emmanuel; Travé-Massuyès, Louise

2009-10-01

Hybrid systems serve as a powerful modeling paradigm for representing complex continuous controlled systems that exhibit discrete switches in their dynamics. The system and the models of the system are nondeterministic due to operation in uncertain environment. Bayesian belief update approaches to stochastic hybrid system state estimation face a blow up in the number of state estimates. Therefore, most popular techniques try to maintain an approximation of the true belief state by either sampling or maintaining a limited number of trajectories. These limitations can be avoided by using bounded intervals to represent the state uncertainty. This alternative leads to splitting the continuous state space into a finite set of possibly overlapping geometrical regions that together with the system modes form configurations of the hybrid system. As a consequence, the true system state can be captured by a finite number of hybrid configurations. A set of dedicated algorithms that can efficiently compute these configurations is detailed. Results are presented on two systems of the hybrid system literature.

Software For Graphical Representation Of A Network

NASA Technical Reports Server (NTRS)

Mcallister, R. William; Mclellan, James P.

1993-01-01

System Visualization Tool (SVT) computer program developed to provide systems engineers with means of graphically representing networks. Generates diagrams illustrating structures and states of networks defined by users. Provides systems engineers powerful tool simplifing analysis of requirements and testing and maintenance of complex software-controlled systems. Employs visual models supporting analysis of chronological sequences of requirements, simulation data, and related software functions. Applied to pneumatic, hydraulic, and propellant-distribution networks. Used to define and view arbitrary configurations of such major hardware components of system as propellant tanks, valves, propellant lines, and engines. Also graphically displays status of each component. Advantage of SVT: utilizes visual cues to represent configuration of each component within network. Written in Turbo Pascal(R), version 5.0.

Elements configuration of the open lead test circuit

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

Fukuzaki, Yumi, E-mail: 14514@sr.kagawa-nct.ac.jp; Ono, Akira

In the field of electronics, small electronic devices are widely utilized because they are easy to carry. The devices have various functions by user’s request. Therefore, the lead’s pitch or the ball’s pitch have been narrowed and high-density printed circuit board has been used in the devices. Use of the ICs which have narrow lead pitch makes normal connection difficult. When logic circuits in the devices are fabricated with the state-of-the-art technology, some faults have occurred more frequently. It can be divided into types of open faults and short faults. We have proposed a new test method using a testmore » circuit in the past. This paper propose elements configuration of the test circuit.« less

Heat pipe design handbook, part 2. [digital computer code specifications

NASA Technical Reports Server (NTRS)

Skrabek, E. A.

1972-01-01

The utilization of a digital computer code for heat pipe analysis and design (HPAD) is described which calculates the steady state hydrodynamic heat transport capability of a heat pipe with a particular wick configuration, the working fluid being a function of wick cross-sectional area. Heat load, orientation, operating temperature, and heat pipe geometry are specified. Both one 'g' and zero 'g' environments are considered, and, at the user's option, the code will also perform a weight analysis and will calculate heat pipe temperature drops. The central porous slab, circumferential porous wick, arterial wick, annular wick, and axial rectangular grooves are the wick configurations which HPAD has the capability of analyzing. For Vol. 1, see N74-22569.

Theoretical study on adsorption and dissociation of NO2 molecules on BNNT surface

NASA Astrophysics Data System (ADS)

Singla, Preeti; Singhal, Sonal; Goel, Neetu

2013-10-01

The adsorption of NO2 molecules on (8,0) zigzag single-walled boron nitride nanotube surface is investigated using density functional theory calculations. Two interaction modes, nitro (interacting atom is N) and nitrite (O interacts with BNNT) have been studied with increase in number of NO2 molecules. The adsorption of single NO2 molecule in both configurations is observed to be exothermic and physical in nature. However, in nitrite configuration, NO2 molecules are chemisorbed on the surface leading to the dissociation of NO2 molecules into NO and O. The density of states, natural bond orbital analysis and frontier orbital pictures provide rational understanding of the charge transfer involved in the process and predict significant enhancement in the conductivity of the BNNT after NO2 adsorption. The DFT calculations show that NO2 adsorption introduces new impurity states in the band gap of bare BNNT and expand their applications as NO2 molecule gas sensor and catalytic surface for Nsbnd O dissociation depending upon the mode of adsorption.

MCDF calculations of Auger cascade processes

NASA Astrophysics Data System (ADS)

Beerwerth, Randolf; Fritzsche, Stephan

2017-10-01

We model the multiple ionization of near-neutral core-excited atoms where a cascade of Auger processes leads to the emission of several electrons. We utilize the multiconfiguration Dirac-Fock (MCDF) method to generate approximate wave functions for all fine-structure levels and to account for all decays between them. This approach allows to compute electron spectra, the population of final-states and ion yields, that are accessible in many experiments. Furthermore, our approach is based on the configuration interaction method. A careful treatment of correlation between electronic configurations enables one to model three-electron processes such as an Auger decay that is accompanied by an additional shake-up transition. Here, this model is applied to the triple ionization of atomic cadmium, where we show that the decay of inner-shell 4p holes to triply-charged final states is purely due to the shake-up transition of valence 5s electrons. Contribution to the Topical Issue "Atomic and Molecular Data and their Applications", edited by Gordon W.F. Drake, Jung-Sik Yoon, Daiji Kato, Grzegorz Karwasz.

Configuration Management Plan for the Tank Farm Contractor

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

WEIR, W.R.

The Configuration Management Plan for the Tank Farm Contractor describes configuration management the contractor uses to manage and integrate its technical baseline with the programmatic and functional operations to perform work. The Configuration Management Plan for the Tank Farm Contractor supports the management of the project baseline by providing the mechanisms to identify, document, and control the technical characteristics of the products, processes, and structures, systems, and components (SSC). This plan is one of the tools used to identify and provide controls for the technical baseline of the Tank Farm Contractor (TFC). The configuration management plan is listed in themore » management process documents for TFC as depicted in Attachment 1, TFC Document Structure. The configuration management plan is an integrated approach for control of technical, schedule, cost, and administrative processes necessary to manage the mission of the TFC. Configuration management encompasses the five functional elements of: (1) configuration management administration, (2) configuration identification, (3) configuration status accounting, (4) change control, and (5 ) configuration management assessments.« less

Effect of magnetic field configuration on the multiply charged ion and plume characteristics in Hall thruster plasmas

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

Kim, Holak; Lim, Youbong; Choe, Wonho, E-mail: wchoe@kaist.ac.kr

2015-04-13

Multiply charged ions and plume characteristics in Hall thruster plasmas are investigated with regard to magnetic field configuration. Differences in the plume shape and the fraction of ions with different charge states are demonstrated by the counter-current and co-current magnetic field configurations, respectively. The significantly larger number of multiply charged and higher charge state ions including Xe{sup 4+} are observed in the co-current configuration than in the counter-current configuration. The large fraction of multiply charged ions and high ion currents in this experiment may be related to the strong electron confinement, which is due to the strong magnetic mirror effectmore » in the co-current magnetic field configuration.« less

Solid-state track recorder dosimetry device to measure absolute reaction rates and neutron fluence as a function of time

DOEpatents

Gold, Raymond; Roberts, James H.

1989-01-01

A solid state track recording type dosimeter is disclosed to measure the time dependence of the absolute fission rates of nuclides or neutron fluence over a period of time. In a primary species an inner recording drum is rotatably contained within an exterior housing drum that defines a series of collimating slit apertures overlying windows defined in the stationary drum through which radiation can enter. Film type solid state track recorders are positioned circumferentially about the surface of the internal recording drum to record such radiation or its secondary products during relative rotation of the two elements. In another species both the recording element and the aperture element assume the configuration of adjacent disks. Based on slit size of apertures and relative rotational velocity of the inner drum, radiation parameters within a test area may be measured as a function of time and spectra deduced therefrom.

Avoided crossings, conical intersections, and low-lying excited states with a single reference method: the restricted active space spin-flip configuration interaction approach.

PubMed

Casanova, David

2012-08-28

The restricted active space spin-flip CI (RASCI-SF) performance is tested in the electronic structure computation of the ground and the lowest electronically excited states in the presence of near-degeneracies. The feasibility of the method is demonstrated by analyzing the avoided crossing between the ionic and neutral singlet states of LiF along the molecular dissociation. The two potential energy surfaces (PESs) are explored by means of the energies of computed adiabatic and approximated diabatic states, dipole moments, and natural orbital electronic occupancies of both states. The RASCI-SF methodology is also used to study the ground and first excited singlet surface crossing involved in the double bond isomerization of ethylene, as a model case. The two-dimensional PESs of the ground (S(0)) and excited (S(1)) states are calculated for the complete configuration space of torsion and pyramidalization molecular distortions. The parameters that define the state energetics in the vicinity of the S(0)/S(1) conical intersection region are compared to complete active space self-consistent field (CASSCF) results. These examples show that it is possible to describe strongly correlated electronic states using a single reference methodology without the need to expand the wavefunction to high levels of collective excitations. Finally, RASCI is also examined in the electronic structure characterization of the ground and 2(1)A(g)(-), 1(1)B(u)(+), 1(1)B(u)(-), and 1(3)B(u)(-) states of all-trans polyenes with two to seven double bonds and beyond. Transition energies are compared to configuration interaction singles, time-dependent density functional theory (TDDFT), CASSCF, and its second-order perturbation correction calculations, and to experimental data. The capability of RASCI-SF to describe the nature and properties of each electronic state is discussed in detail. This example is also used to expose the properties of different truncations of the RASCI wavefunction and to show the possibility to use an excitation operator with any number of α-to-β electronic promotions.

Signatures of spin-orbital states of t2g 2 system in optical conductivity: R VO3 (R =Y and La)

NASA Astrophysics Data System (ADS)

Kim, Minjae

2018-04-01

We investigate signatures of the spin and orbital states of R VO3 (R =Y and La) in optical conductivity using density functional theory plus dynamical mean-field theory (DFT+DMFT). From the assignment of multiplet state configurations to optical transitions, the DFT+DMFT reproduces experimental temperature-dependent evolutions of optical conductivity for both YVO3 and LaVO3. We also show that the optical conductivity is a useful quantity to probe the evolution of the orbital state even in the absence of spin order. The result provides a reference to investigate the spin and orbital states of t2g 2 vanadate systems, which is an important issue for both fundamental physics on spin and orbital states and applications of vanadates by means of orbital state control.

State-specific approach and computation of resonance states: Identification and properties of the lowest 2Po and 2D triply excited states of He-

NASA Astrophysics Data System (ADS)

Nicolaides, Cleanthes A.; Piangos, Nicos A.

2001-11-01

We discuss aspects of the theory and computation of resonance (autoionizing) states of polyelectronic atoms and their positive and negative ions, in the context of the state-specific approach, using as paradigms the He-2s22p 2Po and 2s2p2 2D triply excited states. The He- 2D resonance has been the subject of controversy about its nature and its very existence, with ramifications as to the physics of electron-He scattering measurements and as to the theory of resonance states in multiparticle systems in general. By carrying out a series of computations, we show how (quasi)localization of these resonances takes place. The results confirm the existence of the 2D resonance just below the energy of the He 2s2p 3Po resonance, with which it overlaps. The localization of the two He- resonances is achieved already at the single-configuration level, provided the orbitals are calculated by solving state-specific restricted Hartree-Fock (HF) equations. Accounting for orbital flexibility and relaxation due to the self-consistent interactions is essential to the achievement of a local energy minimum. The localized nature of the wavepacket is revealed even more definitely by solving appropriate multiconfigurational HF (MCHF) equations containing the information from the self-consistent interaction with closed channels as well as with the neighboring significant open ones. Reaching a reliable MCHF solution for a variety of polyelectronic multiply excited states may often be difficult, but once it is achieved it provides the overwhelmingly dominant characteristics of the state. It is then used as the reference wave function for computing variationally the remaining of the localized electron correlation in terms of optimized analytic orbitals representing very nearly the full space of the electron virtual excitations. The calculation of the localized part Ψ0 and of E0=<Ψ0/H/Ψ0>, is done by nonorthonormal configuration interaction (NONCI) since parts of Ψ0 are optimized separately in terms of their own basis sets. The final Ψ0s for the two resonances consisted of 683 symmetry-adapted configurations for the 2Po state and 778 ones for the 2D state. Using these functions and final state scattering functions with continuum orbitals obtained numerically in term-dependent core potentials, without and with polarization, of a number of lower-lying open channels, we employed the independent channel approximation and computed partial and total energy shifts and widths, the latter from energy-dependent golden rule expressions. Critical comparison of our results for E=E0+Δ, where Δ is the shift induced by the interaction of Ψ0 with the continuum, and for the width, Γ, with the existing few experimental and theoretical values, led us to the conclusion that the E and Γ lie in the following ranges: For the 2Po state: E=57.204+/-0.005 eV, Γ=68-74 meV, and for the 2D state: E=58.295+/-0.010 eV, Γ=38-55 meV. Of special theoretical and experimental interest is the determination of the partial and total widths of the three-electron He- 2D resonance, since it overlaps from below the two-electron threshold state He 2s2p 3Po, whose position is at 58.312 eV with a width of 8 meV.

Gluon structure function of a color dipole in the light-cone limit of lattice QCD

NASA Astrophysics Data System (ADS)

Grünewald, D.; Ilgenfritz, E.-M.; Pirner, H. J.

2009-10-01

We calculate the gluon structure function of a color dipole in near-light-cone SU(2) lattice QCD as a function of xB. The quark and antiquark are external nondynamical degrees of freedom which act as sources of the gluon string configuration defining the dipole. We compute the color dipole matrix element of transversal chromo-electric and chromo-magnetic field operators separated along a direction close to the light cone, the Fourier transform of which is the gluon structure function. As vacuum state in the pure glue sector, we use a variational ground state of the near-light-cone Hamiltonian. We derive a recursion relation for the gluon structure function on the lattice similar to the perturbative Dokshitzer-Gribov-Lipatov-Altarelli-Parisi equation. It depends on the number of transversal links assembling the Schwinger string of the dipole. Fixing the mean momentum fraction of the gluons to the “experimental value” in a proton, we compare our gluon structure function for a dipole state with four links with the next-to-leading-order MRST 2002 and the CTEQ AB-0 parametrizations at Q2=1.5GeV2. Within the systematic uncertainty we find rather good agreement. We also discuss the low xB behavior of the gluon structure function in our model calculation.

Ab initio studies of hydrogen adatoms on bilayer graphene

NASA Astrophysics Data System (ADS)

Mapasha, R. E.; Ukpong, A. M.; Chetty, N.

2012-05-01

We present a comparative density functional study of the adsorption of hydrogen on bilayer graphene. Six different exchange-correlation functionals are employed to explore the possible configurations of hydrogen adsorption at 50% coverage. Using the four variants of the nonlocal van der Waals density functional, we identify three distinct competing configurations that retain the coupled bilayer structure at 0 K. One of the configurations undergoes a spontaneous transformation from hexagonal to tetrahedral structure, under hydrogenation, with heat of formation ranging between -0.03 eV (vdW-DF) and -0.37 eV (vdW-DFC09x). This configuration has a finite band gap of around 3 eV, whereas all other competing configurations are either semimetallic or metallic. We also find two unique low-energy competing configurations of decoupled bilayer graphene, and therefore suggest the possibility of graphene exfoliation by hydrogen intercalation.

Multi-Quasiparticle Gamma-Band Structure in Neutron-Deficient Ce and Nd Isotopes

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

Sheikh, Javid; Bhat, G. H.; Palit, R.

2009-01-01

The newly developed multi-quasiparticle triaxial projected shell-model approach is employed to study the high-spin band structures in neutron-deficient even-even Ce and Nd isotopes. It is observed that gamma bands are built on each intrinsic configuration of the triaxial mean-field deformation. Due to the fact that a triaxial configuration is a superposition of several K states, the projection from these states results in several low-lying bands originating from the same intrinsic configuration. This generalizes the well-known concept of the surface gamma oscillation in deformed nuclei based on the ground state to gamma bands built on multi-quasiparticle configurations. This new feature providesmore » an alternative explanation on the observation of two I=10 aligning states in ^{134}Ce and both exhibiting a neutron character.« less

Topology driven modeling: the IS metaphor.

PubMed

Merelli, Emanuela; Pettini, Marco; Rasetti, Mario

In order to define a new method for analyzing the immune system within the realm of Big Data, we bear on the metaphor provided by an extension of Parisi's model, based on a mean field approach. The novelty is the multilinearity of the couplings in the configurational variables. This peculiarity allows us to compare the partition function [Formula: see text] with a particular functor of topological field theory-the generating function of the Betti numbers of the state manifold of the system-which contains the same global information of the system configurations and of the data set representing them. The comparison between the Betti numbers of the model and the real Betti numbers obtained from the topological analysis of phenomenological data, is expected to discover hidden n-ary relations among idiotypes and anti-idiotypes. The data topological analysis will select global features, reducible neither to a mere subgraph nor to a metric or vector space. How the immune system reacts, how it evolves, how it responds to stimuli is the result of an interaction that took place among many entities constrained in specific configurations which are relational. Within this metaphor, the proposed method turns out to be a global topological application of the S[B] paradigm for modeling complex systems.

Neural network configuration and efficiency underlies individual differences in spatial orientation ability.

PubMed

Arnold, Aiden E G F; Protzner, Andrea B; Bray, Signe; Levy, Richard M; Iaria, Giuseppe

2014-02-01

Spatial orientation is a complex cognitive process requiring the integration of information processed in a distributed system of brain regions. Current models on the neural basis of spatial orientation are based primarily on the functional role of single brain regions, with limited understanding of how interaction among these brain regions relates to behavior. In this study, we investigated two sources of variability in the neural networks that support spatial orientation--network configuration and efficiency--and assessed whether variability in these topological properties relates to individual differences in orientation accuracy. Participants with higher accuracy were shown to express greater activity in the right supramarginal gyrus, the right precentral cortex, and the left hippocampus, over and above a core network engaged by the whole group. Additionally, high-performing individuals had increased levels of global efficiency within a resting-state network composed of brain regions engaged during orientation and increased levels of node centrality in the right supramarginal gyrus, the right primary motor cortex, and the left hippocampus. These results indicate that individual differences in the configuration of task-related networks and their efficiency measured at rest relate to the ability to spatially orient. Our findings advance systems neuroscience models of orientation and navigation by providing insight into the role of functional integration in shaping orientation behavior.

Effective equilibrium states in mixtures of active particles driven by colored noise

NASA Astrophysics Data System (ADS)

Wittmann, René; Brader, J. M.; Sharma, A.; Marconi, U. Marini Bettolo

2018-01-01

We consider the steady-state behavior of pairs of active particles having different persistence times and diffusivities. To this purpose we employ the active Ornstein-Uhlenbeck model, where the particles are driven by colored noises with exponential correlation functions whose intensities and correlation times vary from species to species. By extending Fox's theory to many components, we derive by functional calculus an approximate Fokker-Planck equation for the configurational distribution function of the system. After illustrating the predicted distribution in the solvable case of two particles interacting via a harmonic potential, we consider systems of particles repelling through inverse power-law potentials. We compare the analytic predictions to computer simulations for such soft-repulsive interactions in one dimension and show that at linear order in the persistence times the theory is satisfactory. This work provides the toolbox to qualitatively describe many-body phenomena, such as demixing and depletion, by means of effective pair potentials.

Improved Potential Energy Surface of Ozone Constructed Using the Fitting by Permutationally Invariant Polynomial Function

DOE PAGES

Ayouz, Mehdi; Babikov, Dmitri

2012-01-01

New global potential energy surface for the ground electronic state of ozone is constructed at the complete basis set level of the multireference configuration interaction theory. A method of fitting the data points by analytical permutationally invariant polynomial function is adopted. A small set of 500 points is preoptimized using the old surface of ozone. In this procedure the positions of points in the configuration space are chosen such that the RMS deviation of the fit is minimized. New ab initio calculations are carried out at these points and are used to build new surface. Additional points are added tomore » the vicinity of the minimum energy path in order to improve accuracy of the fit, particularly in the region where the surface of ozone exhibits a shallow van der Waals well. New surface can be used to study formation of ozone at thermal energies and its spectroscopy near the dissociation threshold.« less

Analysis of adjusting effects of mounting force on frequency conversion of mounted nonlinear optics.

PubMed

Su, Ruifeng; Liu, Haitao; Liang, Yingchun; Lu, Lihua

2014-01-10

Motivated by the need to increase the second harmonic generation (SHG) efficiency of nonlinear optics with large apertures, a novel mounting configuration with active adjusting function on the SHG efficiency is proposed and mechanically and optically studied. The adjusting effects of the mounting force on the distortion and stress are analyzed by the finite element methods (FEM), as well as the contribution of the distortion and stress to the change in phase mismatch, and the SHG efficiency are theoretically stated. Further on, the SHG efficiency is calculated as a function of the mounting force. The changing trends of the distortion, stress, and the SHG efficiency with the varying mounting force are obtained, and the optimal ones are figured out. Moreover, the mechanism of the occurrence of the optimal values is studied and the adjusting strategy is put forward. Numerical results show the robust adjustment of the mounting force, as well as the effectiveness of the mounting configuration, in increasing the SHG efficiency.

Comparison of forward and backward pp pair knockout in 3He(e,e'pp)n

NASA Astrophysics Data System (ADS)

Baghdasaryan, H.; Weinstein, L. B.; Laget, J. M.; Adhikari, K. P.; Aghasyan, M.; Amaryan, M. J.; Anghinolfi, M.; Ball, J.; Battaglieri, M.; Biselli, A. S.; Briscoe, W. J.; Brooks, W. K.; Burkert, V. D.; Carman, D. S.; Celentano, A.; Chandavar, S.; Charles, G.; Cole, P. L.; Contalbrigo, M.; Crede, V.; D'Angelo, A.; Daniel, A.; Dashyan, N.; De Sanctis, E.; De Vita, R.; Djalali, C.; Dodge, G. E.; Doughty, D.; Dupre, R.; Egiyan, H.; El Alaoui, A.; El Fassi, L.; Elouadrhiri, L.; Fedotov, G.; Gabrielyan, M. Y.; Gevorgyan, N.; Gilfoyle, G. P.; Giovanetti, K. L.; Girod, F. X.; Gohn, W.; Gothe, R. W.; Griffioen, K. A.; Guegan, B.; Guidal, M.; Hafidi, K.; Hicks, K.; Hyde, C. E.; Ireland, D. G.; Ishkhanov, B. S.; Jenkins, D.; Jo, H. S.; Joo, K.; Khandaker, M.; Khetarpal, P.; Kim, A.; Kim, W.; Kubarovsky, A.; Kubarovsky, V.; Kuhn, S. E.; Kuleshov, S. V.; Kvaltine, N. D.; Lu, H. Y.; MacGregor, I. J. D.; McKinnon, B.; Mirazita, M.; Mokeev, V.; Moutarde, H.; Munevar, E.; Niccolai, S.; Niculescu, G.; Niculescu, I.; Osipenko, M.; Paolone, M.; Pappalardo, L. L.; Paremuzyan, R.; Park, K.; Park, S.; Pisano, S.; Pozdniakov, S.; Procureur, S.; Raue, B. A.; Ricco, G.; Rimal, D.; Ripani, M.; Rosner, G.; Rossi, P.; Saini, M. S.; Saylor, N. A.; Schott, D.; Schumacher, R. A.; Seraydaryan, H.; Smith, E. S.; Sober, D. I.; Sokan, D.; Stepanyan, S. S.; Stepanyan, S.; Strauch, S.; Taiuti, M.; Tang, W.; Tkachenko, S.; Voskanyan, H.; Voutier, E.; Wood, M. H.; Zana, L.; Zhao, B.

2012-06-01

Measuring nucleon-nucleon short range correlations (SRCs) has been a goal of the nuclear physics community for many years. They are an important part of the nuclear wave function, accounting for almost all of the high-momentum strength. They are closely related to the EMC effect. While their overall probability has been measured, measuring their momentum distributions is more difficult. In order to determine the best configuration for studying SRC momentum distributions, we measured the 3He(e,e'pp)n reaction, looking at events with high-momentum protons (pp>0.35 GeV/c) and a low-momentum neutron (pn<0.2 GeV/c). We examined two angular configurations: either both protons emitted forward or one proton emitted forward and one backward (with respect to the momentum transfer, q⃗). The measured relative momentum distribution of the events with one forward and one backward proton was much closer to the calculated initial-state pp relative momentum distribution, indicating that this is the preferred configuration for measuring SRC.

The transition from the open minimum to the ring minimum on the ground state and on the lowest excited state of like symmetry in ozone: A configuration interaction study

DOE PAGES

Theis, Daniel; Ivanic, Joseph; Windus, Theresa L.; ...

2016-03-10

The metastable ring structure of the ozone 1 1A 1 ground state, which theoretical calculations have shown to exist, has so far eluded experimental detection. An accurate prediction for the energy difference between this isomer and the lower open structure is therefore of interest, as is a prediction for the isomerization barrier between them, which results from interactions between the lowest two 1A 1 states. In the present work, valence correlated energies of the 1 1A 1 state and the 2 1A 1 state were calculated at the 1 1A 1 open minimum, the 1 1A 1 ring minimum, themore » transition state between these two minima, the minimum of the 2 1A 1 state, and the conical intersection between the two states. The geometries were determined at the full-valence multi-configuration self-consistent-field level. Configuration interaction (CI) expansions up to quadruple excitations were calculated with triple-zeta atomic basis sets. The CI expansions based on eight different reference configuration spaces were explored. To obtain some of the quadruple excitation energies, the method of CorrelationEnergy Extrapolation by Intrinsic Scaling was generalized to the simultaneous extrapolation for two states. This extrapolation method was shown to be very accurate. On the other hand, none of the CI expansions were found to have converged to millihartree (mh) accuracy at the quadruple excitation level. The data suggest that convergence to mh accuracy is probably attained at the sextuple excitation level. On the 11A1 state, the present calculations yield the estimates of (ring minimum—open minimum) ~45–50 mh and (transition state—open minimum) ~85–90 mh. For the (2 1A 1– 1A 1) excitation energy, the estimate of ~130–170 mh is found at the open minimum and 270–310 mh at the ring minimum. At the transition state, the difference (2 1A 1– 1A 1) is found to be between 1 and 10 mh. The geometry of the transition state on the 11A1 surface and that of the minimum on the 2 1A 1 surface nearly coincide. More accurate predictions of the energydifferences also require CI expansions to at least sextuple excitations with respect to the valence space. Furthermore, for every wave function considered, the omission of the correlations of the 2s oxygen orbitals, which is a widely used approximation, was found to cause errors of about ±10 mh with respect to the energy differences.« less

The transition from the open minimum to the ring minimum on the ground state and on the lowest excited state of like symmetry in ozone: A configuration interaction study

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

Theis, Daniel; Ivanic, Joseph; Windus, Theresa L.

The metastable ring structure of the ozone 1 1A 1 ground state, which theoretical calculations have shown to exist, has so far eluded experimental detection. An accurate prediction for the energy difference between this isomer and the lower open structure is therefore of interest, as is a prediction for the isomerization barrier between them, which results from interactions between the lowest two 1A 1 states. In the present work, valence correlated energies of the 1 1A 1 state and the 2 1A 1 state were calculated at the 1 1A 1 open minimum, the 1 1A 1 ring minimum, themore » transition state between these two minima, the minimum of the 2 1A 1 state, and the conical intersection between the two states. The geometries were determined at the full-valence multi-configuration self-consistent-field level. Configuration interaction (CI) expansions up to quadruple excitations were calculated with triple-zeta atomic basis sets. The CI expansions based on eight different reference configuration spaces were explored. To obtain some of the quadruple excitation energies, the method of CorrelationEnergy Extrapolation by Intrinsic Scaling was generalized to the simultaneous extrapolation for two states. This extrapolation method was shown to be very accurate. On the other hand, none of the CI expansions were found to have converged to millihartree (mh) accuracy at the quadruple excitation level. The data suggest that convergence to mh accuracy is probably attained at the sextuple excitation level. On the 11A1 state, the present calculations yield the estimates of (ring minimum—open minimum) ~45–50 mh and (transition state—open minimum) ~85–90 mh. For the (2 1A 1– 1A 1) excitation energy, the estimate of ~130–170 mh is found at the open minimum and 270–310 mh at the ring minimum. At the transition state, the difference (2 1A 1– 1A 1) is found to be between 1 and 10 mh. The geometry of the transition state on the 11A1 surface and that of the minimum on the 2 1A 1 surface nearly coincide. More accurate predictions of the energydifferences also require CI expansions to at least sextuple excitations with respect to the valence space. Furthermore, for every wave function considered, the omission of the correlations of the 2s oxygen orbitals, which is a widely used approximation, was found to cause errors of about ±10 mh with respect to the energy differences.« less

Matrix product state representation of quasielectron wave functions

NASA Astrophysics Data System (ADS)

Kjäll, J.; Ardonne, E.; Dwivedi, V.; Hermanns, M.; Hansson, T. H.

2018-05-01

Matrix product state techniques provide a very efficient way to numerically evaluate certain classes of quantum Hall wave functions that can be written as correlators in two-dimensional conformal field theories. Important examples are the Laughlin and Moore-Read ground states and their quasihole excitations. In this paper, we extend the matrix product state techniques to evaluate quasielectron wave functions, a more complex task because the corresponding conformal field theory operator is not local. We use our method to obtain density profiles for states with multiple quasielectrons and quasiholes, and to calculate the (mutual) statistical phases of the excitations with high precision. The wave functions we study are subject to a known difficulty: the position of a quasielectron depends on the presence of other quasiparticles, even when their separation is large compared to the magnetic length. Quasielectron wave functions constructed using the composite fermion picture, which are topologically equivalent to the quasielectrons we study, have the same problem. This flaw is serious in that it gives wrong results for the statistical phases obtained by braiding distant quasiparticles. We analyze this problem in detail and show that it originates from an incomplete screening of the topological charges, which invalidates the plasma analogy. We demonstrate that this can be remedied in the case when the separation between the quasiparticles is large, which allows us to obtain the correct statistical phases. Finally, we propose that a modification of the Laughlin state, that allows for local quasielectron operators, should have good topological properties for arbitrary configurations of excitations.

High-spin states and possible "stapler" band in 115In

NASA Astrophysics Data System (ADS)

Chen, Z. Q.; Wang, S. Y.; Liu, L.; Zhang, P.; Jia, H.; Qi, B.; Wang, S.; Sun, D. P.; Liu, C.; Li, Z. Q.; Wu, X. G.; Li, G. S.; He, C. Y.; Zheng, Y.; Zhu, L. H.

2015-04-01

High-spin states of 115In have been studied using the 114Cd (7Li,α 2 n ) reaction at a beam energy of 48 MeV. A total of 13 new transitions have been observed and added to the level scheme of 115In. Most of the states in 115In can be interpreted in terms of the weak coupling of a g9 /2 proton hole to the core states of 116Sn or a g7 /2 proton to the core states of 114Cd. A Δ I =1 band with the π (g9/2) -1⊗ν (h11/2) 2 configuration was suggested as an oblate band built on the "stapler" mechanism with the aid of the tilted axis cranking model based on covariant density functional theory.

Topological magnons in a kagome-lattice spin system with X X Z and Dzyaloshinskii-Moriya interactions

NASA Astrophysics Data System (ADS)

Seshadri, Ranjani; Sen, Diptiman

2018-04-01

We study the phases of a spin system on the kagome lattice with nearest-neighbor X X Z interactions with anisotropy ratio Δ and Dzyaloshinskii-Moriya interactions with strength D . In the classical limit where the spin S at each site is very large, we find a rich phase diagram of the ground state as a function of Δ and D . There are five distinct phases which correspond to different ground-state spin configurations in the classical limit. We use spin-wave theory to find the bulk energy bands of the magnons in some of these phases. We also study a strip of the system which has infinite length and finite width; we find states which are localized near one of the edges of the strip with energies which lie in the gaps of the bulk states. In the ferromagnetic phase in which all the spins point along the +z ̂ or -z ̂ direction, the bulk bands are separated from each other by finite energy gaps. This makes it possible to calculate the Berry curvature at all momenta, and hence the Chern numbers for every band; the number of edge states is related to the Chern numbers. Interestingly, we find that there are four different regions in this phase where the Chern numbers are different. Hence there are four distinct topological phases even though the ground-state spin configuration is identical in all these phases. We calculate the thermal Hall conductivity of the magnons as a function of the temperature in the above ferromagnetic phase; we find that this can distinguish between the various topological phases. These results are valid for all values of S . In the other phases, there are no gaps between the different bands; hence the edge states are not topologically protected.

More Than the Sum of Its Parts: A Role for the Hippocampus in Configural Reinforcement Learning.

PubMed

Duncan, Katherine; Doll, Bradley B; Daw, Nathaniel D; Shohamy, Daphna

2018-05-02

People often perceive configurations rather than the elements they comprise, a bias that may emerge because configurations often predict outcomes. But how does the brain learn to associate configurations with outcomes and how does this learning differ from learning about individual elements? We combined behavior, reinforcement learning models, and functional imaging to understand how people learn to associate configurations of cues with outcomes. We found that configural learning depended on the relative predictive strength of elements versus configurations and was related to both the strength of BOLD activity and patterns of BOLD activity in the hippocampus. Configural learning was further related to functional connectivity between the hippocampus and nucleus accumbens. Moreover, configural learning was associated with flexible knowledge about associations and differential eye movements during choice. Together, this suggests that configural learning is associated with a distinct computational, cognitive, and neural profile that is well suited to support flexible and adaptive behavior. Copyright © 2018 Elsevier Inc. All rights reserved.

The Role of Binding Site on the Mechanical Unfolding Mechanism of Ubiquitin

NASA Astrophysics Data System (ADS)

Cao, Penghui; Yoon, Gwonchan; Tao, Weiwei; Eom, Kilho; Park, Harold S.

2015-03-01

We apply novel atomistic simulations based on potential energy surface exploration to investigate the constant force-induced unfolding of ubiquitin. At the experimentally-studied force clamping level of 100 pN, we find a new unfolding mechanism starting with the detachment between β5 and β3 involving the binding site of ubiquitin, the Ile44 residue. This new unfolding pathway leads to the discovery of new intermediate configurations, which correspond to the end-to-end extensions previously seen experimentally. More importantly, it demonstrates the novel finding that the binding site of ubiquitin can be responsible not only for its biological functions, but also its unfolding dynamics. We also report in contrast to previous single molecule constant force experiments that when the clamping force becomes smaller than about 300 pN, the number of intermediate configurations increases dramatically, where almost all unfolding events at 100 pN involve an intermediate configuration. By directly calculating the life times of the intermediate configurations from the height of the barriers that were crossed on the potential energy surface, we demonstrate that these intermediate states were likely not observed experimentally due to their lifetimes typically being about two orders of magnitude smaller than the experimental temporal resolution.

Experimental test of the mechanism of reaction for (e,e'p) coincidence experiment. [/sup 12/C(e,e'p): DWIA

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

Bernheim, M.; Bussiere, A.; Frullani, S.

1977-06-27

In order to test the validity of the distorted wave impulse approximation to describe (e,e'p) reactions and/or the suitability of the available optical potential parameters to calculate the distortion, the spectral function was measured for /sub 12/C(e,e'p)/sub 11/B in different kinematical configurations. Experimental results are shown together with the distributions computed with several values of the optical potential parameters. Data seem to indicate the necessity of using different parameters for p hole states and s hole states.

Optical signatures of coupled quantum dots.

PubMed

Stinaff, E A; Scheibner, M; Bracker, A S; Ponomarev, I V; Korenev, V L; Ware, M E; Doty, M F; Reinecke, T L; Gammon, D

2006-02-03

An asymmetric pair of coupled InAs quantum dots is tuned into resonance by applying an electric field so that a single hole forms a coherent molecular wave function. The optical spectrum shows a rich pattern of level anticrossings and crossings that can be understood as a superposition of charge and spin configurations of the two dots. Coulomb interactions shift the molecular resonance of the optically excited state (charged exciton) with respect to the ground state (single charge), enabling light-induced coupling of the quantum dots. This result demonstrates the possibility of optically coupling quantum dots for application in quantum information processing.

Optical Signatures of Coupled Quantum Dots

NASA Astrophysics Data System (ADS)

Stinaff, E. A.; Scheibner, M.; Bracker, A. S.; Ponomarev, I. V.; Korenev, V. L.; Ware, M. E.; Doty, M. F.; Reinecke, T. L.; Gammon, D.

2006-02-01

An asymmetric pair of coupled InAs quantum dots is tuned into resonance by applying an electric field so that a single hole forms a coherent molecular wave function. The optical spectrum shows a rich pattern of level anticrossings and crossings that can be understood as a superposition of charge and spin configurations of the two dots. Coulomb interactions shift the molecular resonance of the optically excited state (charged exciton) with respect to the ground state (single charge), enabling light-induced coupling of the quantum dots. This result demonstrates the possibility of optically coupling quantum dots for application in quantum information processing.

Response to ``Comment on `Excitations in photoactive molecules from quantum Monte Carlo' '' [J. Chem. Phys. 122, 087101 (2005)

NASA Astrophysics Data System (ADS)

Filippi, Claudia; Buda, Francesco

2005-02-01

We find that regions of the excited state potential energy surface of formaldimine, which are accessible from the Franck-Condon configuration, are incorrectly described by the restricted open-shell Kohn-Sham (ROKS) approach. In these regions, the deviations of the ROKS energies from the time-dependent density functional theory results are not a simple shift. Contrary to what is argued in the Comment by Doltsinis and Fink [J. Chem. Phys.XX, XXX (2004)], these differences can play a role in the excited state molecular dynamics of formaldimine at finite temperature.

Identifiability of Additive, Time-Varying Actuator and Sensor Faults by State Augmentation

NASA Technical Reports Server (NTRS)

Upchurch, Jason M.; Gonzalez, Oscar R.; Joshi, Suresh M.

2014-01-01

Recent work has provided a set of necessary and sucient conditions for identifiability of additive step faults (e.g., lock-in-place actuator faults, constant bias in the sensors) using state augmentation. This paper extends these results to an important class of faults which may affect linear, time-invariant systems. In particular, the faults under consideration are those which vary with time and affect the system dynamics additively. Such faults may manifest themselves in aircraft as, for example, control surface oscillations, control surface runaway, and sensor drift. The set of necessary and sucient conditions presented in this paper are general, and apply when a class of time-varying faults affects arbitrary combinations of actuators and sensors. The results in the main theorems are illustrated by two case studies, which provide some insight into how the conditions may be used to check the theoretical identifiability of fault configurations of interest for a given system. It is shown that while state augmentation can be used to identify certain fault configurations, other fault configurations are theoretically impossible to identify using state augmentation, giving practitioners valuable insight into such situations. That is, the limitations of state augmentation for a given system and configuration of faults are made explicit. Another limitation of model-based methods is that there can be large numbers of fault configurations, thus making identification of all possible configurations impractical. However, the theoretical identifiability of known, credible fault configurations can be tested using the theorems presented in this paper, which can then assist the efforts of fault identification practitioners.

Approximate theoretical model for the five electronic states ( Ω = 5/2, 3/2, 3/2, 1/2, 1/2) arising from the ground 3d 9 configuration in nickel halide molecules and for rotational levels of the two Ω = 1/2 states in that manifold

NASA Astrophysics Data System (ADS)

Hougen, Jon T.

2011-05-01

In the first part of this paper an effective Hamiltonian for a non-rotating diatomic molecule containing only crystal-field and spin-orbit operators is set up to describe the energies of the five spin-orbit components that arise in the ground electronic configuration of the nickel monohalides. The model assumes that bonding in the nickel halides has the approximate form Ni +X -, with an electronic 3d 9 configuration plus closed shells on the Ni + moiety and a closed shell configuration on the X - moiety. From a crystal-field point of view, interactions of the positive d-hole with the cylindrically symmetrical electric charge distribution of the hypothetical NiX - closed-shell core can then be parameterized by three terms in a traditional expansion in spherical harmonics: C0 + C2Y20( θ, ϕ) + C4Y40( θ, ϕ). Interaction of the hole with the magnetic field generated by its own orbital motion can be parameterized by a traditional spin-orbit interaction operator A L · S. The Hamiltonian matrix is set up in a basis set consisting of the 10 Hund's case (a) basis functions | L, Λ; S , Σ> that arise when L = 2 and S = 1/2. Least-squares fits of the observed five spin-orbit components of the three lowest electronic states in NiF and NiCl are then carried out in terms of the four parameters C0, C2, C4, and A which lead to good agreement, except for the two | Ω| = 1/2 states. The large equal and opposite residuals of the | Ω| = 1/2 states can be reduced to values comparable with those for the | Ω| = 3/2 and | Ω| = 5/2 states by fixing A to its value in Ni + and then introducing an empirical correction factor for one off-diagonal orbital matrix element. In the second part of this paper the usual effective Hamiltonian B( J- L- S) 2 for a rotating diatomic molecule is used to derive expressions for the Ω-type doubling parameter p in the two | Ω| = 1/2 states. These expressions show (for certain sign conventions) that the sum of the two p values should be -2 B, but that their difference can vary between -10 B and +10 B. These theoretical results are in good agreement with the two observed p values for both NiF and NiCl. The present formalism should in principle be applicable to NiBr and NiI, and to the halides of palladium, since Pd + has a well isolated 4d 9 electronic ground configuration. Extension to metal halides having d n configurations with n < 9, or to platinum halides may present difficulties, since manifolds from the d n and d n-1s configurations may be heavily mixed, thus requiring "too many" parameters in the electronic part of the problem. Application to linear triatomic molecules may also present problems because of the large number of vibronic perturbations made possible by their four vibrational degrees of freedom.

Demonstration of improved sensitivity of echo interferometers to gravitational acceleration

NASA Astrophysics Data System (ADS)

Mok, C.; Barrett, B.; Carew, A.; Berthiaume, R.; Beattie, S.; Kumarakrishnan, A.

2013-08-01

We have developed two configurations of an echo interferometer that rely on standing-wave excitation of a laser-cooled sample of rubidium atoms. Both configurations can be used to measure acceleration a along the axis of excitation. For a two-pulse configuration, the signal from the interferometer is modulated at the recoil frequency and exhibits a sinusoidal frequency chirp as a function of pulse spacing. In comparison, for a three-pulse stimulated-echo configuration, the signal is observed without recoil modulation and exhibits a modulation at a single frequency as a function of pulse spacing. The three-pulse configuration is less sensitive to effects of vibrations and magnetic field curvature, leading to a longer experimental time scale. For both configurations of the atom interferometer (AI), we show that a measurement of acceleration with a statistical precision of 0.5% can be realized by analyzing the shape of the echo envelope that has a temporal duration of a few microseconds. Using the two-pulse AI, we obtain measurements of acceleration that are statistically precise to 6 parts per million (ppm) on a 25 ms time scale. In comparison, using the three-pulse AI, we obtain measurements of acceleration that are statistically precise to 0.4 ppm on a time scale of 50 ms. A further statistical enhancement is achieved by analyzing the data across the echo envelope so that the statistical error is reduced to 75 parts per billion (ppb). The inhomogeneous field of a magnetized vacuum chamber limited the experimental time scale and resulted in prominent systematic effects. Extended time scales and improved signal-to-noise ratio observed in recent echo experiments using a nonmagnetic vacuum chamber suggest that echo techniques are suitable for a high-precision measurement of gravitational acceleration g. We discuss methods for reducing systematic effects and improving the signal-to-noise ratio. Simulations of both AI configurations with a time scale of 300 ms suggest that an optimized experiment with improved vibration isolation and atoms selected in the mF=0 state can result in measurements of g statistically precise to 0.3 ppb for the two-pulse AI and 0.6 ppb for the three-pulse AI.

Systematic structure of the neutron drip-line {sup 22}C nucleus

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

Ismail, Atef; Cheong, Lee Yen; Yahya, Noorhana

2014-10-24

In the present work we systematically discuss the nuclear structure of the the heaviest particle-bound carbon isotope, {sup 22}C. The ground state wave function of the carbon isotope is calculated using the {sup 20}C core plus two-valence neutron based on a phenomenological mean-field MF potential. We apply the deduced wave function to provide the nuclear matter density which is necessary in the calculations of the total reaction cross section. Calculations show that there is a reasonable good description of the experimental binding energy BE and root-mean square RMS radius. The exotic structure and configuration of the ground state carbon isotopemore » is explained and a consistent explanation on the two-neutron halo (Borromean) nucleus is given.« less

Local spin density functional investigations of a manganite with perovskite-type derived structures

NASA Astrophysics Data System (ADS)

Matar, S. F.; Studer, F.; Siberchicot, B.; Subramanian, M. A.; Demazeau, G.; Etourneau, J.

1998-11-01

The electronic and magnetic structures of the perovskite CaMnO3 are self-consistently calculated assuming two crystal structures at the same formula unit volume within the local spin density functional theory and the augmented spherical wave (ASW) method. From the comparisons of energy differences between the different magnetic states the ground state configuration is an insulator with G-type ordering. This result together with the magnitudes of the magnetic moments are in agreement with experiment. The influence of mixing between Mn and O is found spin dependent from the analysis of the crystal orbital overlap population (COOP) which enable to describe the chemical bond. The calculations underline a feature of a half metallic ferromagnet which could be connected with the colossal magnetoresistance (CMR) property of related compounds.

Electric dipole moment of diatomic molecules by configuration interaction. V - Two states of /2/Sigma/+/ symmetry in CN.

NASA Technical Reports Server (NTRS)

Green, S.

1972-01-01

Previous accurate dipole moment calculation techniques are modified to be applicable to higher excited states of symmetry. The self-consistent fields and configuration interactions are calculated for the X(2)Sigma(+) and B(2)Sigma(+) states of CN. Spin hyperfine constants and spin density at the nucleus are considered in the context of one-electron operator properties. The values of the self-consistent field and configuration interaction for the spin density are compared with experimental values for several diatomic molecules.

Analysis of the stress state in an Iosipescu sheartest specimen

NASA Technical Reports Server (NTRS)

Walrath, D. E.; Adams, D. F.

1983-01-01

The state of stress in an Iosipescu shear test specimen is analyzed, utilizing a finite element computer program. The influence of test fixture configuration on this stress state is included. Variations of the standard specimen configuration, including notch depth, notch angle, and notch root radius are modeled. The purpose is to establish guidelines for a specimen geometry which will accommodate highly orthotropic materials while minimizing stress distribution nonuniformities. Materials ranging from isotropic to highly orthotropic are considered. An optimum specimen configuration is suggested, along with changes in the test fixture.

Minimization of the Renyi entropy production in the space-partitioning process.

PubMed

Cybulski, O; Babin, V; Hołyst, R

2005-04-01

The spontaneous division of space in Fleming-Viot processes is studied in terms of non-extensive thermodynamics. We analyze a system of n different types of Brownian particles confined in a box. Particles of different types annihilate each other when they come into close contact. Each process of annihilation is accompanied by a simultaneous nucleation of a particle of the same type, so that the number of particles of each component remains constant. The system eventually reaches a stationary state, in which the available space is divided into n separate subregions, each occupied by particles of one type. Within each subregion, the particle density distribution minimizes the Renyi entropy production. We show that the sum of these entropy productions in the stationary state is also minimized, i.e., the resulting boundaries between different components adopt a configuration which minimizes the total entropy production. The evolution of the system leads to decreasing of the total entropy production monotonically in time, irrespective of the initial conditions. In some circumstances, the stationary state is not unique-the entropy production may have several local minima for different configurations. In the case of a rectangular box, the existence and stability of different stationary states are studied as a function of the aspect ratio of the rectangle.

Topological view of quantum tunneling coherent destruction

NASA Astrophysics Data System (ADS)

Bernardini, Alex E.; Chinaglia, Mariana

2017-08-01

Quantum tunneling of the ground and first excited states in a quantum superposition driven by a novel analytical configuration of a double-well (DW) potential is investigated. Symmetric and asymmetric potentials are considered as to support quantum mechanical zero mode and first excited state analytical solutions. Reporting about a symmetry breaking that supports the quantum conversion of a zero-mode stable vacuum into an unstable tachyonic quantum state, two inequivalent topological scenarios are supposed to drive stable tunneling and coherent tunneling destruction respectively. A complete prospect of the Wigner function dynamics, vector field fluxes and the time dependence of stagnation points is obtained for the analytical potentials that support stable and tachyonic modes.

Quantum Monte Carlo for the x-ray absorption spectrum of pyrrole at the nitrogen K-edge

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

Zubarev, Dmitry Yu.; Austin, Brian M.; Lester, William A. Jr.

Fixed-node diffusion Monte Carlo (FNDMC) is used to simulate the x-ray absorption spectrum of a gas-phase pyrrole molecule at the nitrogen K-edge. Trial wave functions for core-excited states are constructed from ground-state Kohn-Sham determinants substituted with singly occupied natural orbitals from configuration interaction with single excitations calculations of the five lowest valence-excited triplet states. The FNDMC ionization potential (IP) is found to lie within 0.3 eV of the experimental value of 406.1 {+-} 0.1 eV. The transition energies to anti-bonding virtual orbitals match the experimental spectrum after alignment of IP values and agree with the existing assignments.

A molecular symmetry analysis of the electronic states and transition dipole moments for molecules with two torsional degrees of freedom

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

Obaid, R.; Applied Chemistry Department, Palestine Polytechnic University, Hebron, Palestine; Leibscher, M., E-mail: monika.leibscher@itp.uni-hannover.de

2015-02-14

We present a molecular symmetry analysis of electronic states and transition dipole moments for molecules which undergo large amplitude intramolecular torsions. The method is based on the correlation between the point group of the molecule at highly symmetric configurations and the molecular symmetry group. As an example, we determine the global irreducible representations of the electronic states and transition dipole moments for the quinodimethane derivative 2-[4-(cyclopenta-2,4-dien-1-ylidene)cyclohexa-2,5-dien-1-ylidene]-2H-1, 3-dioxole for which two torsional degrees of freedom can be activated upon photo-excitation and construct the resulting symmetry adapted transition dipole functions.

Impact damage resistance of composite fuselage structure, part 2

NASA Technical Reports Server (NTRS)

Dost, Ernest F.; Finn, Scott R.; Murphy, Daniel P.; Huisken, Amy B.

1993-01-01

The strength of laminated composite materials may be significantly reduced by foreign object impact induced damage. An understanding of the damage state is required in order to predict the behavior of structure under operational loads or to optimize the structural configuration. Types of damage typically induced in laminated materials during an impact event include transverse matrix cracking, delamination, and/or fiber breakage. The details of the damage state and its influence on structural behavior depend on the location of the impact. Damage in the skin may act as a soft inclusion or affect panel stability, while damage occurring over a stiffener may include debonding of the stiffener flange from the skin. An experiment to characterize impact damage resistance of fuselage structure as a function of structural configuration and impact threat was performed. A wide range of variables associated with aircraft fuselage structure such as material type and stiffener geometry (termed, intrinsic variables) and variables related to the operating environment such as impactor mass and diameter (termed, extrinsic variables) were studied using a statistically based design-of-experiments technique. The experimental design resulted in thirty-two different 3-stiffener panels. These configured panels were impacted in various locations with a number of impactor configurations, weights, and energies. The results obtained from an examination of impacts in the skin midbay and hail simulation impacts are documented. The current discussion is a continuation of that work with a focus on nondiscrete characterization of the midbay hail simulation impacts and discrete characterization of impact damage for impacts over the stiffener.

Systems and Methods for Determining Inertial Navigation System Faults

NASA Technical Reports Server (NTRS)

Bharadwaj, Raj Mohan (Inventor); Bageshwar, Vibhor L. (Inventor); Kim, Kyusung (Inventor)

2017-01-01

An inertial navigation system (INS) includes a primary inertial navigation system (INS) unit configured to receive accelerometer measurements from an accelerometer and angular velocity measurements from a gyroscope. The primary INS unit is further configured to receive global navigation satellite system (GNSS) signals from a GNSS sensor and to determine a first set of kinematic state vectors based on the accelerometer measurements, the angular velocity measurements, and the GNSS signals. The INS further includes a secondary INS unit configured to receive the accelerometer measurements and the angular velocity measurements and to determine a second set of kinematic state vectors of the vehicle based on the accelerometer measurements and the angular velocity measurements. A health management system is configured to compare the first set of kinematic state vectors and the second set of kinematic state vectors to determine faults associated with the accelerometer or the gyroscope based on the comparison.

{ital D}({ital e},{ital e}`{ital p}) longitudinal-transverse separation

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

Jordan, D.; Alarcon, R.; Beck, R.

1995-05-10

A Rosenbluth separation of the longitudinal and transverse structure functions in the {ital D}({ital e},{ital e}`{ital p}) reaction has been performed in parallel kinematics at {vert_bar}{ital {rvec q}}{vert_bar}=400 MeV/{ital c} and initial proton momentum centered at 50 MeV/{ital c}. The data are compared to a nonrelativistic calculation which includes effects due to final state interactions, meson exchange currents, and isobar configurations. The data are also compared to the results of two previous structure function separations. {copyright} {ital 1995} {ital American} {ital Institute} {ital of} {ital Physics}.

Electronic Structures of Silicene Nanoribbons: Two-Edge-Chemistry Modification and First-Principles Study.

PubMed

Yao, Yin; Liu, Anping; Bai, Jianhui; Zhang, Xuanmei; Wang, Rui

2016-12-01

In this paper, we investigate the structural and electronic properties of zigzag silicene nanoribbons (ZSiNRs) with edge-chemistry modified by H, F, OH, and O, using the ab initio density functional theory method and local spin-density approximation. Three kinds of spin polarized configurations are considered: nonspin polarization (NM), ferromagnetic spin coupling for all electrons (FM), ferromagnetic ordering along each edge, and antiparallel spin orientation between the two edges (AFM). The H, F, and OH groups modified 8-ZSiNRs have the AFM ground state. The directly edge oxidized (O1) ZSiNRs yield the same energy and band structure for NM, FM, and AFM configurations, owning to the same s p (2) hybridization. And replacing the Si atoms on the two edges with O atoms (O2) yields FM ground state. The edge-chemistry-modified ZSiNRs all exhibit metallic band structures. And the modifications introduce special edge state strongly localized at the Si atoms in the edge, except for the O1 form. The modification of the zigzag edges of silicene nanoribbons is a key issue to apply the silicene into the field effect transistors (FETs) and gives more necessity to better understand the experimental findings.

Structural, thermodynamic, and electronic properties of Laves-phase NbMn2 from first principles, x-ray diffraction, and calorimetric experiments

NASA Astrophysics Data System (ADS)

Yan, X.; Chen, Xing-Qiu; Michor, H.; Wolf, W.; Witusiewicz, V. T.; Bauer, E.; Podloucky, R.; Rogl, P.

2018-03-01

By combining theoretical density functional theory (DFT) and experimental studies, structural and magnetic phase stabilities and electronic structural, elastic, and vibrational properties of the Laves-phase compound NbMn2 have been investigated for the C14, C15, and C36 crystal structures. At low temperatures C14 is the ground-state structure, with ferromagnetic and antiferromagnetic orderings being degenerate in energy. The degenerate spin configurations result in a rather large electronic density of states at Fermi energy for all magnetic cases, even for the spin-polarized DFT calculations. Based on the DFT-derived phonon dispersions and densities of states, temperature-dependent free energies were derived for the ferromagnetic and antiferromagnetic C14 phase, demonstrating that the spin-configuration degeneracy possibly exists up to finite temperatures. The heat of formation Δ298H0=-45.05 ±3.64 kJ (molf .u .NbMn2) -1 was extracted from drop isoperibolic calorimetry in a Ni bath. The DFT-derived enthalpy of formation of NbMn2 is in good agreement with the calorimetric measurements. Second-order elastic constants for NbMn2 as well as for related compounds were calculated.

Studies of excited states of HeH by the multi-reference configuration-interaction method

NASA Astrophysics Data System (ADS)

Lee, Chun-Woo; Gim, Yeongrok

2013-11-01

The excited states of a HeH molecule for an n of up to 4 are studied using the multi-reference configuration-interaction method and Kaufmann's Rydberg basis functions. The advantages of using two different ways of locating Rydberg orbitals, either on the atomic nucleus or at the charge centre of molecules, are exploited by limiting their application to different ranges of R. Using this method, the difference between the experimental binding energies of the lower Rydberg states obtained by Ketterle and the ab initio results obtained by van Hemert and Peyerimhoff is reduced from a few hundreds of wave numbers to a few tens of wave numbers. A substantial improvement in the accuracy allows us to obtain quantum defect curves characterized by the correct behaviour. We obtain several Rydberg series that have more than one member, such as the ns series (n = 2, 3 and 4), npσ series (n = 3 and 4), npπ (n = 2, 3, 4) series and ndπ (n = 3, 4) series. These quantum defect curves are compared to the quantum defect curves obtained by the R-matrix or the multichannel quantum defect theory methods.

Fibre Optic Gyroscope Developments Using Integrated Optic Components

NASA Astrophysics Data System (ADS)

Minford, W. J.; DePaula, R. M.

1988-09-01

The sensing of rotation using counterpropagating optical beams in a fiber loop (the SAGNAC effect) has gone through extensive developments and demonstrations since first proved feasible by Vali and Shorthilll in 1976. The interferometric fiber gyroscope minimum configuration2 which uses a common input-output port and single-mode filter was developed to provide the extreme high stability necessary to reach the sensitivities at low rotation rates attainable with current state-of-the-art detectors. The simplicity and performance of this configuration has led to its acceptance and wide-spread use. In order to increase the mechanical stability of this system, all single-mode fiber components are employed and a further advancement to integrated optics has enabled most of the optical functions to be placed on a single mass-producible substrate. Recent improvements in the components (eg polarization maintaining fiber and low coherence sources) have further enhanced the performance of the minimum configuration gyro. This presentation focused on the impact of LiNbO3 integrated optic components on gyroscope developments. The use of Ti-indiffused LiNbO3 waveguide optical circuits in interferometric fiber optic gyroscopes has taken two directions: to utilize only the phase modulator, or to combine many of the minimum configuration optical functions on the electro-optic substrate. The high-bandwidth phase modulator is the driving force for using LiNbO3 waveguide devices. This device allows both biasing the gyro for maximum sensitivity and closing the loop via frequency shifting, for example, thus increasing the dynamic range of the gyro and the linearity of the scale factor. Efforts to implement most of the minimum configuration optical functions onto a single LiNbO3 substrate have been led by Thomson CSF.3 They have demonstrated an interferometric gyroscope with excellent performance using a LiNbO3 optical circuit containing a Y-splitter, phase modulator, and surface-resonant polarizer. JPL and AT&T-BL have an effort, under a NASA contract, to investigate other integrated optic gyro front-end circuits with the eventual goal of combining all minimum configuration functions on a single substrate. The performance of a gyroscope with a LiNbO3 polarizer, 3dB splitter, and phase modulator was discussed along with the waveguide device characteristics. The key advantages, future trends, and present issues involved with using LiNbO3 waveguide devices in a gyroscope were addressed.

Selectivity evaluation for two experimental gill-net configurations used to sample Lake Erie walleyes

USGS Publications Warehouse

Vandergoot, Christopher S.; Kocovsky, Patrick M.; Brenden, Travis O.; Liu, Weihai

2011-01-01

We used length frequencies of captured walleyes Sander vitreus to indirectly estimate and compare selectivity between two experimental gill-net configurations used to sample fish in Lake Erie: (1) a multifilament configuration currently used by the Ohio Department of Natural Resources (ODNR) with stretched-measure mesh sizes ranging from 51 to 127 mm and a constant filament diameter (0.37 mm); and (2) a monofilament configuration with mesh sizes ranging from 38 to 178 mm and varying filament diameter (range = 0.20–0.33 mm). Paired sampling with the two configurations revealed that the catch of walleyes smaller than 250 mm and larger than 600 mm was greater in the monofilament configuration than in the multifilament configuration, but the catch of 250–600-mm fish was greater in the multifilament configuration. Binormal selectivity functions yielded the best fit to observed walleye catches for both gill-net configurations based on model deviances. Incorporation of deviation terms in the binormal selectivity functions (i.e., to relax the assumption of geometric similarity) further improved the fit to observed catches. The final fitted selectivity functions produced results similar to those from the length-based catch comparisons: the monofilament configuration had greater selectivity for small and large walleyes and the multifilament configuration had greater selectivity for mid-sized walleyes. Computer simulations that incorporated the fitted binormal selectivity functions indicated that both nets were likely to result in some bias in age composition estimates and that the degree of bias would ultimately be determined by the underlying condition, mortality rate, and growth rate of the Lake Erie walleye population. Before the ODNR switches its survey gear, additional comparisons of the different gill-net configurations, such as fishing the net pairs across a greater range of depths and at more locations in the lake, should be conducted to maintain congruence in the fishery-independent survey time series.

Investigation of the spinfoam path integral with quantum cuboid intertwiners

NASA Astrophysics Data System (ADS)

Bahr, Benjamin; Steinhaus, Sebastian

2016-05-01

In this work, we investigate the 4d path integral for Euclidean quantum gravity on a hypercubic lattice, as given by the spinfoam model by Engle, Pereira, Rovelli, Livine, Freidel and Krasnov. To tackle the problem, we restrict to a set of quantum geometries that reflects the large amount of lattice symmetries. In particular, the sum over intertwiners is restricted to quantum cuboids, i.e. coherent intertwiners which describe a cuboidal geometry in the large-j limit. Using asymptotic expressions for the vertex amplitude, we find several interesting properties of the state sum. First of all, the value of coupling constants in the amplitude functions determines whether geometric or nongeometric configurations dominate the path integral. Secondly, there is a critical value of the coupling constant α , which separates two phases. In both phases, the diffeomorphism symmetry appears to be broken. In one, the dominant contribution comes from highly irregular, in the other from highly regular configurations, both describing flat Euclidean space with small quantum fluctuations around them, viewed in different coordinate systems. On the critical point diffeomorphism symmetry is nearly restored, however. Thirdly, we use the state sum to compute the physical norm of kinematical states, i.e. their norm in the physical Hilbert space. We find that states which describe boundary geometry with high torsion have an exponentially suppressed physical norm. We argue that this allows one to exclude them from the state sum in calculations.

Proteome analysis of the Escherichia coli heat shock response under steady-state conditions

PubMed Central

Lüders, Svenja; Fallet, Claas; Franco-Lara, Ezequiel

2009-01-01

In this study a proteomic approach was used to investigate the steady-state response of Escherichia coli to temperature up-shifts in a cascade of two continuously operated bioreactors. The first reactor served as cell source with optimal settings for microbial growth, while in the second chemostat the cells were exposed to elevated temperatures. By using this reactor configuration, which has not been reported to be used for the study of bacterial stress responses so far, it is possible to study temperature stress under well-defined, steady-state conditions. Specifically the effect on the cellular adaption to temperature stress using two-dimensional gel electrophoresis was examined and compared at the cultivation temperatures of 37°C and 47.5°C. As expected, the steady-state study with the double bioreactor configuration delivered a different protein spectrum compared to that obtained with standard batch experiments in shaking flasks and bioreactors. Setting a high cut-out spot-to-spot size ratio of 5, proteins involved in defence against oxygen stress, functional cell envelope proteins, chaperones and proteins involved in protein biosynthesis, the energy metabolism and the amino acid biosynthesis were found to be differently expressed at high cultivation temperatures. The results demonstrate the complexity of the stress response in a steady-state culture not reported elsewhere to date. PMID:19772559

Model studies of hydrogen atom addition and abstraction processes involving ortho-, meta-, and para-benzynes.

PubMed

Clark, A E; Davidson, E R

2001-10-31

H-atom addition and abstraction processes involving ortho-, meta-, and para-benzyne have been investigated by multiconfigurational self-consistent field methods. The H(A) + H(B)...H(C) reaction (where r(BC) is adjusted to mimic the appropriate singlet-triplet energy gap) is shown to effectively model H-atom addition to benzyne. The doublet multiconfiguration wave functions are shown to mix the "singlet" and "triplet" valence bond structures of H(B)...H(C) along the reaction coordinate; however, the extent of mixing is dependent on the singlet-triplet energy gap (DeltaE(ST)) of the H(B)...H(C) diradical. Early in the reaction, the ground-state wave function is essentially the "singlet" VB function, yet it gains significant "triplet" VB character along the reaction coordinate that allows H(A)-H(B) bond formation. Conversely, the wave function of the first excited state is predominantly the "triplet" VB configuration early in the reaction coordinate, but gains "singlet" VB character when the H-atom is close to a radical center. As a result, the potential energy surface (PES) for H-atom addition to triplet H(B)...H(C) diradical is repulsive! The H3 model predicts, in agreement with the actual calculations on benzyne, that the singlet diradical electrons are not coupled strongly enough to give rise to an activation barrier associated with C-H bond formation. Moreover, this model predicts that the PES for H-atom addition to triplet benzyne will be characterized by a repulsive curve early in the reaction coordinate, followed by a potential avoided crossing with the (pi)1(sigma*)1 state of the phenyl radical. In contrast to H-atom addition, large activation barriers characterize the abstraction process in both the singlet ground state and first triplet state. In the ground state, this barrier results from the weakly avoided crossing of the dominant VB configurations in the ground-state singlet (S0) and first excited singlet (S1) because of the large energy gap between S0 and S1 early in the reaction coordinate. Because the S1 state is best described as the combination of the triplet X-H bond and the triplet H(B)...H(C) spin couplings, the activation barrier along the S0 abstraction PES will have much less dependence on the DeltaE(ST) of H(B)...H(C) than previously speculated. For similar reasons, the T1 potential surface is quite comparable to the S0 PES.

Spin configurations on a decorated square lattice

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

Mert, Gülistan; Mert, H. Şevki

Spin configurations on a decorated square lattice are investigated using Bertaut’s microscopic method. We have obtained collinear and non-collinear (canted) modes for the given wave vectors in the ground state. We have found ferromagnetic and antiferromagnetic commensurate spin configurations. We have found canted incommensurate spin configurations.

The Hybrid Expert in the "Bergstaat": Anton Von Ruprecht as a Professor of Chemistry and Mining and as a Mining Official, 1779-1814

ERIC Educational Resources Information Center

Konecny, Peter

2012-01-01

In the course of the 18th century a new type of scientifically educated functional elites developed, who were trained to administer mines. The educational project that led to the formation of a corps of mining engineers was part of a programme of administrative and economic reforms that led to a new configuration of bonds between state, economy…

Simultaneous orbit determination

NASA Technical Reports Server (NTRS)

Wright, J. R.

1988-01-01

Simultaneous orbit determination is demonstrated using live range and Doppler data for the NASA/Goddard tracking configuration defined by the White Sands Ground Terminal (WSGT), the Tracking and Data Relay Satellite (TDRS), and the Earth Radiation Budget Satellite (ERBS). A physically connected sequential filter-smoother was developed for this demonstration. Rigorous necessary conditions are used to show that the state error covariance functions are realistic; and this enables the assessment of orbit estimation accuracies for both TDRS and ERBS.

Multifunctional energy landscape for a DNA G-quadruplex: An evolved molecular switch

NASA Astrophysics Data System (ADS)

Cragnolini, Tristan; Chakraborty, Debayan; Šponer, Jiří; Derreumaux, Philippe; Pasquali, Samuela; Wales, David J.

2017-10-01

We explore the energy landscape for a four-fold telomere repeat, obtaining interconversion pathways between six experimentally characterised G-quadruplex topologies. The results reveal a multi-funnel system, with a variety of intermediate configurations and misfolded states. This organisation is identified with the intrinsically multi-functional nature of the system, suggesting a new paradigm for the classification of such biomolecules and clarifying issues regarding apparently conflicting experimental results.

Evaluation of sliding window correlation performance for characterizing dynamic functional connectivity and brain states

PubMed Central

Shakil, Sadia; Lee, Chin-Hui; Keilholz, Shella Dawn

2016-01-01

A promising recent development in the study of brain function is the dynamic analysis of resting-state functional MRI scans, which can enhance understanding of normal cognition and alterations that result from brain disorders. One widely used method of capturing the dynamics of functional connectivity is sliding window correlation (SWC). However, in the absence of a “gold standard” for comparison, evaluating the performance of the SWC in typical resting-state data is challenging. This study uses simulated networks (SNs) with known transitions to examine the effects of parameters such as window length, window offset, window type, noise, filtering, and sampling rate on the SWC performance. The SWC time course was calculated for all node pairs of each SN and then clustered using the k-means algorithm to determine how resulting brain states match known configurations and transitions in the SNs. The outcomes show that the detection of state transitions and durations in the SWC is most strongly influenced by the window length and offset, followed by noise and filtering parameters. The effect of the image sampling rate was relatively insignificant. Tapered windows provide less sensitivity to state transitions than rectangular windows, which could be the result of the sharp transitions in the SNs. Overall, the SWC gave poor estimates of correlation for each brain state. Clustering based on the SWC time course did not reliably reflect the underlying state transitions unless the window length was comparable to the state duration, highlighting the need for new adaptive window analysis techniques. PMID:26952197

Quantum transport modelling of silicon nanobeams using heterogeneous computing scheme

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

Harb, M., E-mail: harbm@physics.mcgill.ca; Michaud-Rioux, V., E-mail: vincentm@physics.mcgill.ca; Guo, H., E-mail: guo@physics.mcgill.ca

We report the development of a powerful method for quantum transport calculations of nanowire/nanobeam structures with large cross sectional area. Our approach to quantum transport is based on Green's functions and tight-binding potentials. A linear algebraic formulation allows us to harness the massively parallel nature of Graphics Processing Units (GPUs) and our implementation is based on a heterogeneous parallel computing scheme with traditional processors and GPUs working together. Using our software tool, the electronic and quantum transport properties of silicon nanobeams with a realistic cross sectional area of ∼22.7 nm{sup 2} and a length of ∼81.5 nm—comprising 105 000 Si atoms and 24 000more » passivating H atoms in the scattering region—are investigated. The method also allows us to perform significant averaging over impurity configurations—all possible configurations were considered in the case of single impurities. Finally, the effect of the position and number of vacancy defects on the transport properties was considered. It is found that the configurations with the vacancies lying closer to the local density of states (LDOS) maxima have lower transmission functions than the configurations with the vacancies located at LDOS minima or far away from LDOS maxima, suggesting both a qualitative method to tune or estimate optimal impurity configurations as well as a physical picture that accounts for device variability. Finally, we provide performance benchmarks for structures as large as ∼42.5 nm{sup 2} cross section and ∼81.5 nm length.« less

Different equation-of-motion coupled cluster methods with different reference functions: The formyl radical

NASA Astrophysics Data System (ADS)

Kuś, Tomasz; Bartlett, Rodney J.

2008-09-01

The doublet and quartet excited states of the formyl radical have been studied by the equation-of-motion (EOM) coupled cluster (CC) method. The Sz spin-conserving singles and doubles (EOM-EE-CCSD) and singles, doubles, and triples (EOM-EE-CCSDT) approaches, as well as the spin-flipped singles and doubles (EOM-SF-CCSD) method have been applied, subject to unrestricted Hartree-Fock (HF), restricted open-shell HF, and quasirestricted HF references. The structural parameters, vertical and adiabatic excitation energies, and harmonic vibrational frequencies have been calculated. The issue of the reference function choice for the spin-flipped (SF) method and its impact on the results has been discussed using the experimental data and theoretical results available. The results show that if the appropriate reference function is chosen so that target states differ from the reference by only single excitations, then EOM-EE-CCSD and EOM-SF-CCSD methods give a very good description of the excited states. For the states that have a non-negligible contribution of the doubly excited configurations one is able to use the SF method with such a reference function, that in most cases the performance of the EOM-SF-CCSD method is better than that of the EOM-EE-CCSD approach.

Approximate spin projection of three-component UHF wavefunctions - The states of the pentachlorocyclopentadienyl cation and the croconate dianion, C5O5/2-/

NASA Technical Reports Server (NTRS)

Phillips, D. H.; Schug, J. C.

1974-01-01

The approximate spin projection method of Amos et al. is extended to handle UHF wave functions having three significant components of differing multiplicity. An expression is given for the energy after single annihilation which differs from that of Amos and Hall. The new expression reproduces the results obtained from a previous exact calculation for which the weights and energies of the components are known. The extended approximate projection method is applied to the pi-electron UHF wave functions for the ground states of the pentachlorocyclopentadienyl cation and the croconate dianion, C5O5(2-). The results indicate a triplet ground state for the former and a singlet ground state for the latter, in agreement with experimental ESR susceptibility measurements for these molecular ions. C5C15(-) cannont be treated by restricted Hartree-Fock theory, due to its open-shell ground state. Incorrect results are obtained for the croconate dianion, if restricted Hartree-Fock theory and singly excited configuration interactions are utilized.

Exploring the free energy surface using ab initio molecular dynamics

DOE PAGES

Samanta, Amit; Morales, Miguel A.; Schwegler, Eric

2016-04-22

Efficient exploration of the configuration space and identification of metastable structures are challenging from both computational as well as algorithmic perspectives. Here, we extend the recently proposed orderparameter aided temperature accelerated sampling schemes to efficiently and systematically explore free energy surfaces, and search for metastable states and reaction pathways within the framework of density functional theory based molecular dynamics. The sampling method is applied to explore the relevant parts of the configuration space in prototypical materials SiO 2 and Ti to identify the different metastable structures corresponding to different phases in these materials. In addition, we use the string methodmore » in collective variables to study the melting pathways in the high pressure cotunnite phase of SiO 2 and the hcp to fcc phase transition in Ti.« less

UAV State Estimation Modeling Techniques in AHRS

NASA Astrophysics Data System (ADS)

Razali, Shikin; Zhahir, Amzari

2017-11-01

Autonomous unmanned aerial vehicle (UAV) system is depending on state estimation feedback to control flight operation. Estimation on the correct state improves navigation accuracy and achieves flight mission safely. One of the sensors configuration used in UAV state is Attitude Heading and Reference System (AHRS) with application of Extended Kalman Filter (EKF) or feedback controller. The results of these two different techniques in estimating UAV states in AHRS configuration are displayed through position and attitude graphs.

Is there a stable B2Π state for the CNO molecule?

NASA Astrophysics Data System (ADS)

Marian, Christel; Hess, Bernd A.; Schöttke, Sigrid; Buenker, Robert J.

1987-07-01

We report MRD-CI calculations on the ground state X2Π and the excited states A2Σ + and B2Π of the CNO molecule in linear geometry. The surfaces for oxygen and carbon extraction are calculated using a limited CI expansion of 47 configuration state functions; in the vicinity of the minima obtained with this procedure large-scale CI calculations are carried out including deter-mination of the spin-orbit splitting of the 2Π states of the minima. We find that the B2Π state will be difficult to detect spectroscopically due to an avoided crossing just at the equilibrium geometry of the ground state at RCN = 2.25 a.u., RNO = 2.30 a.u. Accordingly we find two shallow minima for B2Π at RCN = 2.33 a.u., RNO = 2.91 a.u. and RCN = 2.78 a.u., RNO = 2.28 a.u., respectively.

Measuring multi-configurational character by orbital entanglement

NASA Astrophysics Data System (ADS)

Stein, Christopher J.; Reiher, Markus

2017-09-01

One of the most critical tasks at the very beginning of a quantum chemical investigation is the choice of either a multi- or single-configurational method. Naturally, many proposals exist to define a suitable diagnostic of the multi-configurational character for various types of wave functions in order to assist this crucial decision. Here, we present a new orbital-entanglement-based multi-configurational diagnostic termed Zs(1). The correspondence of orbital entanglement and static (or non-dynamic) electron correlation permits the definition of such a diagnostic. We chose our diagnostic to meet important requirements such as well-defined limits for pure single-configurational and multi-configurational wave functions. The Zs(1) diagnostic can be evaluated from a partially converged, but qualitatively correct, and therefore inexpensive density matrix renormalisation group wave function as in our recently presented automated active orbital selection protocol. Its robustness and the fact that it can be evaluated at low cost make this diagnostic a practical tool for routine applications.

Older but still fluent? Insights from the intrinsically active baseline configuration of the aging brain using a data driven graph-theoretical approach.

PubMed

Muller, Angela M; Mérillat, Susan; Jäncke, Lutz

2016-02-15

A major part of our knowledge about the functioning of the aging brain comes from task-induced activation paradigms. However, the aging brain's intrinsic functional organization may be already a limiting factor for the outcome of an actual behavior. In order to get a better understanding of how this functional baseline configuration of the aging brain may affect cognitive performance, we analyzed task-free fMRI data of older 186 participants (mean age=70.4, 97 female) and their performance data in verbal fluency: First, we conducted an intrinsic connectivity contrast analysis (ICC) for the purpose of evaluating the brain regions whose degree of connectedness was significantly correlated with fluency performance. Secondly, using connectivity analyses we investigated how the clusters from the ICC functionally related to the other major resting-state networks. Apart from the importance of intact fronto-parietal long-range connections, the preserved capacity of the DMN for a finely attuned interaction with the executive-control network and the language network seems to be crucial for successful verbal fluency performance in older people. We provide further evidence that the right frontal regions might be more prominently affected by age-related decline. Copyright © 2015 Elsevier Inc. All rights reserved.

The role of ligands on the equilibria between functional states of a G protein-coupled receptor.

PubMed

Kim, Tae Hun; Chung, Ka Young; Manglik, Aashish; Hansen, Alexandar L; Dror, Ron O; Mildorf, Thomas J; Shaw, David E; Kobilka, Brian K; Prosser, R Scott

2013-06-26

G protein-coupled receptors exhibit a wide variety of signaling behaviors in response to different ligands. When a small label was incorporated on the cytosolic interface of transmembrane helix 6 (Cys-265), (19)F NMR spectra of the β2 adrenergic receptor (β2AR) reconstituted in maltose/neopentyl glycol detergent micelles revealed two distinct inactive states, an activation intermediate state en route to activation, and, in the presence of a G protein mimic, a predominant active state. Analysis of the spectra as a function of temperature revealed that for all ligands, the activation intermediate is entropically favored and enthalpically disfavored. β2AR enthalpy changes toward activation are notably lower than those observed with rhodopsin, a likely consequence of basal activity and the fact that the ionic lock and other interactions stabilizing the inactive state of β2AR are weaker. Positive entropy changes toward activation likely reflect greater mobility (configurational entropy) in the cytoplasmic domain, as confirmed through an order parameter analysis. Ligands greatly influence the overall changes in enthalpy and entropy of the system and the corresponding changes in population and amplitude of motion of given states, suggesting a complex landscape of states and substates.

Multiscale Experimental and Theoretical Investigations of Spin Crossover FeII Complexes: Examples of [Fe(phen)2(NCS)2] and [Fe(PM-BiA)2(NCS)2

PubMed Central

Matar, Samir F.; Guionneau, Philippe; Chastanet, Guillaume

2015-01-01

For spin crossover (SCO) complexes, computation results are reported and confirmed with experiments at multiscale levels of the isolated molecule and extended solid on the one hand and theory on the other hand. The SCO phenomenon which characterizes organometallics based on divalent iron in an octahedral FeN6-like environment with high spin (HS) and low spin (LS) states involves the LS/HS switching at the cost of small energies provided by temperature, pressure or light, the latter connected with Light-Induced Excited Spin-State Trapping (LIESST) process. Characteristic infra red (IR) and Raman vibration frequencies are computed within density functional theory (DFT) framework. In [Fe(phen)2(NCS)2] a connection of selected frequencies is established with an ultra-fast light-induced LS → HS photoswitching mechanism. In the extended solid, density of state DOS and electron localization function (ELF) are established for both LS and HS forms, leading to characterizion of the compound as an insulator in both spin states with larger gaps for LS configuration, while keeping molecular features in the solid. In [Fe(PM-BiA)2(NCS)2], by combining DFT and classical molecular dynamics, the properties and the domains of existence of the different phases are obtained by expressing the potential energy surfaces in a short range potential for Fe–N interactions. Applying such Fe–N potentials inserted in a classical force field and carrying out molecular dynamics (MD) in so-called “semi-classical MD” calculations, lead to the relative energies of HS/LS configurations of the crystal and to the assessment of the experimental (P, T) phase diagram. PMID:25686037

Discerning the catalytic mechanism of Staphylococcus aureus sortase A with QM/MM free energy calculations.

PubMed

Shrestha, Pooja; Wereszczynski, Jeff

2016-06-01

Sortases are key virulence factors in Gram-positive bacteria. These enzymes embed surface proteins in the cell wall through a transpeptidation reaction that involves recognizing a penta-peptide "sorting signal" in a target protein, cleaving it, and covalently attaching it to a second substrate that is later inserted into the cell wall. Although well studied, several aspects of the mechanism by which sortases perform these functions remains unclear. In particular, experiments have revealed two potential sorting signal binding motifs: a "Threonine-Out" (Thr-Out) structure in which the catalytically critical threonine residues protrudes into solution, and a "Threonine-In" (Thr-In) configuration in which this residue inserts into the binding site. To determine which of these is the biologically relevant state, we have performed a series of conventional and hybrid quantum mechanics/molecular mechanics (QM/MM) molecular dynamics simulations of the Staphylococcus aureus sortase A (SrtA) enzyme bound to a sorting signal substrate. Through the use of multi-dimensional metadynamics, our simulations were able to both map the acylation mechanism of SrtA in the Thr-In and Thr-Out states, as well as determine the free energy minima and barriers along these reactions. Results indicate that in both states the catalytic mechanisms are similar, however the free energy barriers are lower in the Thr-In configuration, suggesting that Thr-In is the catalytically relevant state. This has important implications for advancing our understanding of the mechanisms of sortase enzymes, as well we for future structure based drug design efforts aimed at inhibiting sortase function in vivo. Copyright © 2016 Elsevier Inc. All rights reserved.

All optical controlled photonic integrated circuits using azo dye functionized sol-gel material

NASA Astrophysics Data System (ADS)

Ke, Xianjun

The main focus of this dissertation is development and characterization of all-optical controllable azo dye functionized sol gel material, demonstrating a PIC fabrication technique on glass substrate using such material, and exploration and feasibility demonstration of three PIC functional devices namely optical variable attenuator, optical switches, and optical tunable filters using the material. The realization of all the devices in this dissertation are based on one material: dye functionalized sol-gel material. A photochromic sol-gel material functionalized with azo dye was synthesized and characterized. It possesses a photochromic characteristic under the control of green laser beam illumination. The material characteristics suggest the possibility of a new promising material platform candidate for the fabrication of alloptical controlled photonic integrated circuits. As the first potential application of the dye functionalized sol-gel material, an alloptical variable attenuator was designed and demonstrated. The optical variable attenuation is achieved in Mach-Zehnder interferometric configuration through all-optical modulation of sol-gel waveguide phase shifters. A 2 x 2 optical switch based on multimode interference (MMI) waveguide structure is proposed in the dissertation. The schematic configuration of the optical switch consists of a cascade of two identical MMIs with two all-optical controlled phase shifters realized by using the photochromic sol-gel material. The cross or bar switch state of the optical switch is determined by the phase difference between the two sol-gel waveguide phase shifters. An all-optical tunable filter is designed and its feasibility demonstrated by using the sol-gel photochromic material. Except for the phase change demonstrated on sol-gel waveguide phase shifters, dynamic gratings were observed on sol-gel film when exposed to two interference beams. This reveals the possibility of realizing Bragg grating-based tunable filters. The schematic configuration of proposed tunable filters consists of a single straight waveguide embedded with a sol-gel waveguide. The wavelength tuning of the tunable filters is accomplished by varying the grating period.

Magnetic vortex nucleation modes in static magnetic fields

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

Vanatka, Marek; Urbanek, Michal; Jira, Roman

The magnetic vortex nucleation process in nanometer- and micrometer-sized magnetic disks undergoes several phases with distinct spin configurations called the nucleation states. Before formation of the final vortex state, small submicron disks typically proceed through the so-called C-state while the larger micron-sized disks proceed through the more complicated vortex-pair state or the buckling state. This work classifies the nucleation states using micromagnetic simulations and provides evidence for the stability of vortex-pair and buckling states in static magnetic fields using magnetic imaging techniques and electrical transport measurements. Lorentz Transmission Electron Microscopy and Magnetic Transmission X-ray Microscopy are employed to reveal themore » details of spin configuration in each of the nucleation states. We further show that it is possible to unambiguously identify these states by electrical measurements via the anisotropic magnetoresistance effect. Combination of the electrical transport and magnetic imaging techniques confirms stability of a vortex-antivortex-vortex spin configuration which emerges from the buckling state in static magnetic fields.« less

Magnetic vortex nucleation modes in static magnetic fields

DOE PAGES

Vanatka, Marek; Urbanek, Michal; Jira, Roman; ...

2017-10-03

The magnetic vortex nucleation process in nanometer- and micrometer-sized magnetic disks undergoes several phases with distinct spin configurations called the nucleation states. Before formation of the final vortex state, small submicron disks typically proceed through the so-called C-state while the larger micron-sized disks proceed through the more complicated vortex-pair state or the buckling state. This work classifies the nucleation states using micromagnetic simulations and provides evidence for the stability of vortex-pair and buckling states in static magnetic fields using magnetic imaging techniques and electrical transport measurements. Lorentz Transmission Electron Microscopy and Magnetic Transmission X-ray Microscopy are employed to reveal themore » details of spin configuration in each of the nucleation states. We further show that it is possible to unambiguously identify these states by electrical measurements via the anisotropic magnetoresistance effect. Combination of the electrical transport and magnetic imaging techniques confirms stability of a vortex-antivortex-vortex spin configuration which emerges from the buckling state in static magnetic fields.« less

Density functional study of intramolecular ferromagnetic interaction through m-phenylene coupling unit (I): UBLYP, UB3LYP, and UHF calculations

NASA Astrophysics Data System (ADS)

Mitani, Masaki; Mori, Hiroki; Takano, Yu; Yamaki, Daisuke; Yoshioka, Yasunori; Yamaguchi, Kizashi

2000-09-01

Polyradicals comprised of m-phenylene-bridged organic radicals are well known as building blocks of organic ferromagnets, in which radical groups are connected with each other at the meta position in the benzene ring, and the parallel-spin configurations between radical sites are more stabilized than the antiparallel ones. Topological rules for spin alignments enable us to design organic high-spin dendrimers and polymers with the ferromagnetic ground states by linking various radical species through an m-phenylene unit. However, no systematic ab initio treatment of such spin dendrimers and magnetic polymers has been reported until now, though experimental studies on these materials have been performed extensively in the past ten years. As a first step to examine the possibilities of ferromagnetic dendrimers and polymers constructed of m-phenylene units with organic radicals, we report density functional and molecular orbital calculations of six m-phenylene biradical units with radical substituents and polycarbenes linked with an m-phenylene-type network. The relative stability between the spin states and spin density population are estimated by BLYP or B3LYP and Hartree-Fock calculations in order to clarify their utility for constructions of large spin denderimers and periodic magnetic polymers, which are final targets in this series of papers. It is shown that neutral polyradicals with an m-phenylene bridge are predicted as high-spin ground-state molecules by the computations, while m-phenylene-bridged ion-radical species formed by doping may have the low-spin ground states if zwitterionic configurations play significant roles to stabilize low-spin states. Ab initio computations also show an important role of conformations of polyradicals for stabilization of their high-spin states. The computational results are applied to molecular design of high-spin dendrimers and polymers. Implications of them are also discussed in relation to recent experimental results for high-spin organic molecules.

Systems and methods for reconfiguring input devices

NASA Technical Reports Server (NTRS)

Lancaster, Jeff (Inventor); De Mers, Robert E. (Inventor)

2012-01-01

A system includes an input device having first and second input members configured to be activated by a user. The input device is configured to generate activation signals associated with activation of the first and second input members, and each of the first and second input members are associated with an input function. A processor is coupled to the input device and configured to receive the activation signals. A memory coupled to the processor, and includes a reconfiguration module configured to store the input functions assigned to the first and second input members and, upon execution of the processor, to reconfigure the input functions assigned to the input members when the first input member is inoperable.

The multifacet graphically contracted function method. I. Formulation and implementation

NASA Astrophysics Data System (ADS)

Shepard, Ron; Gidofalvi, Gergely; Brozell, Scott R.

2014-08-01

The basic formulation for the multifacet generalization of the graphically contracted function (MFGCF) electronic structure method is presented. The analysis includes the discussion of linear dependency and redundancy of the arc factor parameters, the computation of reduced density matrices, Hamiltonian matrix construction, spin-density matrix construction, the computation of optimization gradients for single-state and state-averaged calculations, graphical wave function analysis, and the efficient computation of configuration state function and Slater determinant expansion coefficients. Timings are given for Hamiltonian matrix element and analytic optimization gradient computations for a range of model problems for full-CI Shavitt graphs, and it is observed that both the energy and the gradient computation scale as O(N2n4) for N electrons and n orbitals. The important arithmetic operations are within dense matrix-matrix product computational kernels, resulting in a computationally efficient procedure. An initial implementation of the method is used to present applications to several challenging chemical systems, including N2 dissociation, cubic H8 dissociation, the symmetric dissociation of H2O, and the insertion of Be into H2. The results are compared to the exact full-CI values and also to those of the previous single-facet GCF expansion form.

The multifacet graphically contracted function method. I. Formulation and implementation.

PubMed

Shepard, Ron; Gidofalvi, Gergely; Brozell, Scott R

2014-08-14

The basic formulation for the multifacet generalization of the graphically contracted function (MFGCF) electronic structure method is presented. The analysis includes the discussion of linear dependency and redundancy of the arc factor parameters, the computation of reduced density matrices, Hamiltonian matrix construction, spin-density matrix construction, the computation of optimization gradients for single-state and state-averaged calculations, graphical wave function analysis, and the efficient computation of configuration state function and Slater determinant expansion coefficients. Timings are given for Hamiltonian matrix element and analytic optimization gradient computations for a range of model problems for full-CI Shavitt graphs, and it is observed that both the energy and the gradient computation scale as O(N(2)n(4)) for N electrons and n orbitals. The important arithmetic operations are within dense matrix-matrix product computational kernels, resulting in a computationally efficient procedure. An initial implementation of the method is used to present applications to several challenging chemical systems, including N2 dissociation, cubic H8 dissociation, the symmetric dissociation of H2O, and the insertion of Be into H2. The results are compared to the exact full-CI values and also to those of the previous single-facet GCF expansion form.

Analytic functions for potential energy curves, dipole moments, and transition dipole moments of LiRb molecule.

PubMed

You, Yang; Yang, Chuan-Lu; Wang, Mei-Shan; Ma, Xiao-Guang; Liu, Wen-Wang; Wang, Li-Zhi

2016-01-15

The analytic potential energy functions (APEFs) of the X(1)Σ(+), 2(1)Σ(+), a(3)Σ(+), and 2(3)Σ(+) states of the LiRb molecule are obtained using Morse long-range potential energy function with damping function and nonlinear least-squares method. These calculations were based on the potential energy curves (PECs) calculated using the multi-reference configuration interaction (MRCI) method. The reliability of the APEFs is confirmed using the curves of their first and second derivatives. By using the obtained APEFs, the rotational and vibrational energy levels of the states are determined by solving the Schrödinger equation of nuclear movement. The spectroscopic parameters, which are deduced using Dunham expansion, and the obtained rotational and vibrational levels are compared with the reported theoretical and experimental values. The correlation effect of the electrons of the inner shell remarkably improves the results compared with the experimental spectroscopic parameters. For the first time, the APEFs for the dipole moments and transition dipole moments of the states have been determined based on the curves obtained from the MRCI calculations. Copyright © 2015 Elsevier B.V. All rights reserved.

X-alpha calculation of transition energies in multiply ionized atoms

NASA Technical Reports Server (NTRS)

Ringers, D. A.; Chen, M. H.

1974-01-01

It is shown that the accuracy of calculations can be improved if appropriate (different) values of alpha are used for each configuration. Alternatively, the Slater Transition state can be used, wherein a total energy difference is related to a difference in single electron eigenvalues. By a series expansion, the value of alpha for an excited configuration can be related to its value for the ground state configuration. The terms Delta alpha (delta Epsilon/delta alpha) exhibit a similar dependence on atomic number as the ground state values of alpha. Results of sample calculations are reported and compared with experiment.

Brain entropy and human intelligence: A resting-state fMRI study

PubMed Central

Calderone, Daniel; Morales, Leah J.

2018-01-01

Human intelligence comprises comprehension of and reasoning about an infinitely variable external environment. A brain capable of large variability in neural configurations, or states, will more easily understand and predict variable external events. Entropy measures the variety of configurations possible within a system, and recently the concept of brain entropy has been defined as the number of neural states a given brain can access. This study investigates the relationship between human intelligence and brain entropy, to determine whether neural variability as reflected in neuroimaging signals carries information about intellectual ability. We hypothesize that intelligence will be positively associated with entropy in a sample of 892 healthy adults, using resting-state fMRI. Intelligence is measured with the Shipley Vocabulary and WASI Matrix Reasoning tests. Brain entropy was positively associated with intelligence. This relation was most strongly observed in the prefrontal cortex, inferior temporal lobes, and cerebellum. This relationship between high brain entropy and high intelligence indicates an essential role for entropy in brain functioning. It demonstrates that access to variable neural states predicts complex behavioral performance, and specifically shows that entropy derived from neuroimaging signals at rest carries information about intellectual capacity. Future work in this area may elucidate the links between brain entropy in both resting and active states and various forms of intelligence. This insight has the potential to provide predictive information about adaptive behavior and to delineate the subdivisions and nature of intelligence based on entropic patterns. PMID:29432427

Brain entropy and human intelligence: A resting-state fMRI study.

PubMed

Saxe, Glenn N; Calderone, Daniel; Morales, Leah J

2018-01-01

Human intelligence comprises comprehension of and reasoning about an infinitely variable external environment. A brain capable of large variability in neural configurations, or states, will more easily understand and predict variable external events. Entropy measures the variety of configurations possible within a system, and recently the concept of brain entropy has been defined as the number of neural states a given brain can access. This study investigates the relationship between human intelligence and brain entropy, to determine whether neural variability as reflected in neuroimaging signals carries information about intellectual ability. We hypothesize that intelligence will be positively associated with entropy in a sample of 892 healthy adults, using resting-state fMRI. Intelligence is measured with the Shipley Vocabulary and WASI Matrix Reasoning tests. Brain entropy was positively associated with intelligence. This relation was most strongly observed in the prefrontal cortex, inferior temporal lobes, and cerebellum. This relationship between high brain entropy and high intelligence indicates an essential role for entropy in brain functioning. It demonstrates that access to variable neural states predicts complex behavioral performance, and specifically shows that entropy derived from neuroimaging signals at rest carries information about intellectual capacity. Future work in this area may elucidate the links between brain entropy in both resting and active states and various forms of intelligence. This insight has the potential to provide predictive information about adaptive behavior and to delineate the subdivisions and nature of intelligence based on entropic patterns.

Multiconfiguration pair-density functional theory for doublet excitation energies and excited state geometries: the excited states of CN.

PubMed

Bao, Jie J; Gagliardi, Laura; Truhlar, Donald G

2017-11-15

Multiconfiguration pair-density functional theory (MC-PDFT) is a post multiconfiguration self-consistent field (MCSCF) method with similar performance to complete active space second-order perturbation theory (CASPT2) but with greater computational efficiency. Cyano radical (CN) is a molecule whose spectrum is well established from experiments and whose excitation energies have been used as a testing ground for theoretical methods to treat excited states of open-shell systems, which are harder and much less studied than excitation energies of closed-shell singlets. In the present work, we studied the adiabatic excitation energies of CN with MC-PDFT. Then we compared this multireference (MR) method to some single-reference (SR) methods, including time-dependent density functional theory (TDDFT) and completely renormalized equation-of-motion coupled-cluster theory with singles, doubles and noniterative triples [CR-EOM-CCSD(T)]; we also compared to some other MR methods, including configuration interaction singles and doubles (MR-CISD) and multistate CASPT2 (MS-CASPT2). Through a comparison between SR and MR methods, we achieved a better appreciation of the need to use MR methods to accurately describe higher excited states, and we found that among the MR methods, MC-PDFT stands out for its accuracy for the first four states out of the five doublet states studied this paper; this shows its efficiency for calculating doublet excited states.

How spatial variation in areal extent and configuration of labile vegetation states affect the riparian bird community in Arctic tundra.

PubMed

Henden, John-André; Yoccoz, Nigel G; Ims, Rolf A; Langeland, Knut

2013-01-01

The Arctic tundra is currently experiencing an unprecedented combination of climate change, change in grazing pressure by large herbivores and growing human activity. Thickets of tall shrubs represent a conspicuous vegetation state in northern and temperate ecosystems, where it serves important ecological functions, including habitat for wildlife. Thickets are however labile, as tall shrubs respond rapidly to both abiotic and biotic environmental drivers. Our aim was to assess how large-scale spatial variation in willow thicket areal extent, configuration and habitat structure affected bird abundance, occupancy rates and species richness so as to provide an empirical basis for predicting the outcome of environmental change for riparian tundra bird communities. Based on a 4-year count data series, obtained through a large-scale study design in low arctic tundra in northern Norway, statistical hierarchical community models were deployed to assess relations between habitat configuration and bird species occupancy and community richness. We found that species abundance, occupancy and richness were greatly affected by willow areal extent and configuration, habitat features likely to be affected by intense ungulate browsing as well as climate warming. In sum, total species richness was maximized in large and tall willow patches of small to intermediate degree of fragmentation. These community effects were mainly driven by responses in the occupancy rates of species depending on tall willows for foraging and breeding, while species favouring other vegetation states were not affected. In light of the predicted climate driven willow shrub encroachment in riparian tundra habitats, our study predicts that many bird species would increase in abundance, and that the bird community as a whole could become enriched. Conversely, in tundra regions where overabundance of large herbivores leads to decreased areal extent, reduced height and increased fragmentation of willow thickets, bird community richness and species-specific abundance are likely to be significantly reduced.

How Spatial Variation in Areal Extent and Configuration of Labile Vegetation States Affect the Riparian Bird Community in Arctic Tundra

PubMed Central

Henden, John-André; Yoccoz, Nigel G.; Ims, Rolf A.; Langeland, Knut

2013-01-01

The Arctic tundra is currently experiencing an unprecedented combination of climate change, change in grazing pressure by large herbivores and growing human activity. Thickets of tall shrubs represent a conspicuous vegetation state in northern and temperate ecosystems, where it serves important ecological functions, including habitat for wildlife. Thickets are however labile, as tall shrubs respond rapidly to both abiotic and biotic environmental drivers. Our aim was to assess how large-scale spatial variation in willow thicket areal extent, configuration and habitat structure affected bird abundance, occupancy rates and species richness so as to provide an empirical basis for predicting the outcome of environmental change for riparian tundra bird communities. Based on a 4-year count data series, obtained through a large-scale study design in low arctic tundra in northern Norway, statistical hierarchical community models were deployed to assess relations between habitat configuration and bird species occupancy and community richness. We found that species abundance, occupancy and richness were greatly affected by willow areal extent and configuration, habitat features likely to be affected by intense ungulate browsing as well as climate warming. In sum, total species richness was maximized in large and tall willow patches of small to intermediate degree of fragmentation. These community effects were mainly driven by responses in the occupancy rates of species depending on tall willows for foraging and breeding, while species favouring other vegetation states were not affected. In light of the predicted climate driven willow shrub encroachment in riparian tundra habitats, our study predicts that many bird species would increase in abundance, and that the bird community as a whole could become enriched. Conversely, in tundra regions where overabundance of large herbivores leads to decreased areal extent, reduced height and increased fragmentation of willow thickets, bird community richness and species-specific abundance are likely to be significantly reduced. PMID:23691020

Self-adaptive tensor network states with multi-site correlators

NASA Astrophysics Data System (ADS)

Kovyrshin, Arseny; Reiher, Markus

2017-12-01

We introduce the concept of self-adaptive tensor network states (SATNSs) based on multi-site correlators. The SATNS ansatz gradually extends its variational space incorporating the most important next-order correlators into the ansatz for the wave function. The selection of these correlators is guided by entanglement-entropy measures from quantum information theory. By sequentially introducing variational parameters and adjusting them to the system under study, the SATNS ansatz achieves keeping their number significantly smaller than the total number of full-configuration interaction parameters. The SATNS ansatz is studied for manganocene in its lowest-energy sextet and doublet states; the latter of which is known to be difficult to describe. It is shown that the SATNS parametrization solves the convergence issues found for previous correlator-based tensor network states.

Fault Diagnosis approach based on a model-based reasoner and a functional designer for a wind turbine. An approach towards self-maintenance

NASA Astrophysics Data System (ADS)

Echavarria, E.; Tomiyama, T.; van Bussel, G. J. W.

2007-07-01

The objective of this on-going research is to develop a design methodology to increase the availability for offshore wind farms, by means of an intelligent maintenance system capable of responding to faults by reconfiguring the system or subsystems, without increasing service visits, complexity, or costs. The idea is to make use of the existing functional redundancies within the system and sub-systems to keep the wind turbine operational, even at a reduced capacity if necessary. Re-configuration is intended to be a built-in capability to be used as a repair strategy, based on these existing functionalities provided by the components. The possible solutions can range from using information from adjacent wind turbines, such as wind speed and direction, to setting up different operational modes, for instance re-wiring, re-connecting, changing parameters or control strategy. The methodology described in this paper is based on qualitative physics and consists of a fault diagnosis system based on a model-based reasoner (MBR), and on a functional redundancy designer (FRD). Both design tools make use of a function-behaviour-state (FBS) model. A design methodology based on the re-configuration concept to achieve self-maintained wind turbines is an interesting and promising approach to reduce stoppage rate, failure events, maintenance visits, and to maintain energy output possibly at reduced rate until the next scheduled maintenance.

Extrinsic Rashba spin-orbit coupling effect on silicene spin polarized field effect transistors

NASA Astrophysics Data System (ADS)

Pournaghavi, Nezhat; Esmaeilzadeh, Mahdi; Abrishamifar, Adib; Ahmadi, Somaieh

2017-04-01

Regarding the spin field effect transistor (spin FET) challenges such as mismatch effect in spin injection and insufficient spin life time, we propose a silicene based device which can be a promising candidate to overcome some of those problems. Using non-equilibrium Green’s function method, we investigate the spin-dependent conductance in a zigzag silicene nanoribbon connected to two magnetized leads which are supposed to be either in parallel or anti-parallel configurations. For both configurations, a controllable spin current can be obtained when the Rashba effect is present; thus, we can have a spin filter device. In addition, for anti-parallel configuration, in the absence of Rashba effect, there is an intrinsic energy gap in the system (OFF-state); while, in the presence of Rashba effect, electrons with flipped spin can pass through the channel and make the ON-state. The current voltage (I-V) characteristics which can be tuned by changing the gate voltage or Rashba strength, are studied. More importantly, reducing the mismatch conductivity as well as energy consumption make the silicene based spin FET more efficient relative to the spin FET based on two-dimensional electron gas proposed by Datta and Das. Also, we show that, at the same conditions, the current and {{I}\\text{on}}/{{I}\\text{off}} ratio of silicene based spin FET are significantly greater than that of the graphene based one.

EMIR: a configurable hierarchical system for event monitoring and incident response

NASA Astrophysics Data System (ADS)

Deich, William T. S.

2014-07-01

The Event Monitor and Incident Response system (emir) is a flexible, general-purpose system for monitoring and responding to all aspects of instrument, telescope, and general facility operations, and has been in use at the Automated Planet Finder telescope for two years. Responses to problems can include both passive actions (e.g. generating alerts) and active actions (e.g. modifying system settings). Emir includes a monitor-and-response daemon, plus graphical user interfaces and text-based clients that automatically configure themselves from data supplied at runtime by the daemon. The daemon is driven by a configuration file that describes each condition to be monitored, the actions to take when the condition is triggered, and how the conditions are aggregated into hierarchical groups of conditions. Emir has been implemented for the Keck Task Library (KTL) keyword-based systems used at Keck and Lick Observatories, but can be readily adapted to many event-driven architectures. This paper discusses the design and implementation of Emir , and the challenges in balancing the competing demands for simplicity, flexibility, power, and extensibility. Emir 's design lends itself well to multiple purposes, and in addition to its core monitor and response functions, it provides an effective framework for computing running statistics, aggregate values, and summary state values from the primitive state data generated by other subsystems, and even for creating quick-and-dirty control loops for simple systems.

DFT and ab initio study of the unimolecular decomposition of the lowest singlet and triplet states of nitromethane

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

Manaa, M.R.; Fried, L.E.

1998-11-26

The fully optimized potential energy curves for the unimolecular decomposition of the lowest singlet and triplet states of nitromethane through the C-NO{sub 2} bond dissociation pathway are calculated using various DFT and high-level ab initio electronic structure methods. The authors perform gradient corrected density functional theory (DFT) and multiconfiguration self-consistent field (MCSCF) to conclusively demonstrate that the triplet state of nitromethane is bound. The adiabatic curve of this state exhibits a 33 kcal/mol energy barrier as determined at the MCSCF level. DFT methods locate this barrier at a shorter C-N bond distance with 12--16 kcal/mol lower energy than does MCSCF.more » In addition to MCSCF and DFT, quadratic configuration interactions with single and double substitutions (QCISD) calculations are also performed for the singlet curve. The potential energy profiles of this state predicted by FT methods based on Becke`s 1988 exchange functional differ by as much as 17 kcal/mol from the predictions of MCSCF and QCISD in the vicinity of the equilibrium structure. The computational methods predict bond dissociation energies 5--9 kcal/mol lower than the experimental value. DFT techniques based on Becke`s 3-parameter exchange functional show the best overall agreement with the higher level methods.« less

The role of the anionic and cationic pt sites in the adsorption site preference of water and ethanol on defected Pt4/Pt(111) substrates: A density functional theory investigation within the D3 van der waals corrections

NASA Astrophysics Data System (ADS)

Seminovski, Yohanna; Amaral, Rafael C.; Tereshchuk, Polina; Da Silva, Juarez L. F.

2018-01-01

Platinum (Pt) atoms in the bulk face-centered cubic structure have neutral charge because they are equivalent by symmetry, however, in clean Pt surfaces, the effective charge on Pt atoms can turn slightly negative (anionic) or positive (cationic) while increasing substantially in magnitude for defected (low-coordinated) Pt sites. The effective charge affect the adsorption properties of molecular species on Pt surfaces and it can compete in importance with the coupling of the substrate-molecule electronic states. Although several studies have been reported due to the importance of Pt for catalysis, our understanding of the role played by low-coordinated sites is still limited. Here, we employ density functional theory within the Perdew-Burke-Ernzerhof exchange-correlation functional and the D3 van der Waals (vdW) correction to investigate the role of the cationic and anionic Pt sites on the adsorption properties of ethanol and water on defected Pt4/Pt(111) substrates. Four substrates were carefully selected, namely, two two-dimensional (2D) Pt4 configurations (2D-strand and 2D-island) and two tri-dimensional (3D) Pt4 (3D-fcc and 3D-hcp), to understand the role of coordination, effective charge, and coupling of the electronic states in the adsorption properties. From the Bader charge analysis, we identified the cationic and anionic sites among the Pt atoms exposed to the vacuum region in the Pt4/Pt(111) substrates. We found that ethanol and water bind via the anionic O atoms to the low-coordinated defected Pt sites of the substrates, where the angle PtOH is nearly 100° for most configurations. In the 3D-fcc or 3D-hcp defected configurations, the lowest-coordinated Pt atoms are anionic, hence, those Pt sites are not preferable for the adsorption of O atoms. The charge transfer from water and ethanol to the Pt substrates has similar magnitude for all cases, which implies similar Coulomb contribution to the adsorption energy. Moreover, we found a correlation of the adsorption energy with the shift of the center of gravity of the occupied d-states of Pt sites.

Spatial Mechanisms within the Dorsal Visual Pathway Contribute to the Configural Processing of Faces.

PubMed

Zachariou, Valentinos; Nikas, Christine V; Safiullah, Zaid N; Gotts, Stephen J; Ungerleider, Leslie G

2017-08-01

Human face recognition is often attributed to configural processing; namely, processing the spatial relationships among the features of a face. If configural processing depends on fine-grained spatial information, do visuospatial mechanisms within the dorsal visual pathway contribute to this process? We explored this question in human adults using functional magnetic resonance imaging and transcranial magnetic stimulation (TMS) in a same-different face detection task. Within localized, spatial-processing regions of the posterior parietal cortex, configural face differences led to significantly stronger activation compared to featural face differences, and the magnitude of this activation correlated with behavioral performance. In addition, detection of configural relative to featural face differences led to significantly stronger functional connectivity between the right FFA and the spatial processing regions of the dorsal stream, whereas detection of featural relative to configural face differences led to stronger functional connectivity between the right FFA and left FFA. Critically, TMS centered on these parietal regions impaired performance on configural but not featural face difference detections. We conclude that spatial mechanisms within the dorsal visual pathway contribute to the configural processing of facial features and, more broadly, that the dorsal stream may contribute to the veridical perception of faces. Published by Oxford University Press 2016.

Ground Collision Avoidance System (Igcas)

NASA Technical Reports Server (NTRS)

Prosser, Kevin (Inventor); Hook, Loyd (Inventor); Skoog, Mark A (Inventor)

2017-01-01

The present invention is a system and method for aircraft ground collision avoidance (iGCAS) comprising a modular array of software, including a sense own state module configured to gather data to compute trajectory, a sense terrain module including a digital terrain map (DTM) and map manger routine to store and retrieve terrain elevations, a predict collision threat module configured to generate an elevation profile corresponding to the terrain under the trajectory computed by said sense own state module, a predict avoidance trajectory module configured to simulate avoidance maneuvers ahead of the aircraft, a determine need to avoid module configured to determine which avoidance maneuver should be used, when it should be initiated, and when it should be terminated, a notify Module configured to display each maneuver's viability to the pilot by a colored GUI, a pilot controls module configured to turn the system on and off, and an avoid module configured to define how an aircraft will perform avoidance maneuvers through 3-dimensional space.

Method and apparatus for configuration control of redundant robots

NASA Technical Reports Server (NTRS)

Seraji, Homayoun (Inventor)

1991-01-01

A method and apparatus to control a robot or manipulator configuration over the entire motion based on augmentation of the manipulator forward kinematics is disclosed. A set of kinematic functions is defined in Cartesian or joint space to reflect the desirable configuration that will be achieved in addition to the specified end-effector motion. The user-defined kinematic functions and the end-effector Cartesian coordinates are combined to form a set of task-related configuration variables as generalized coordinates for the manipulator. A task-based adaptive scheme is then utilized to directly control the configuration variables so as to achieve tracking of some desired reference trajectories throughout the robot motion. This accomplishes the basic task of desired end-effector motion, while utilizing the redundancy to achieve any additional task through the desired time variation of the kinematic functions. The present invention can also be used for optimization of any kinematic objective function, or for satisfaction of a set of kinematic inequality constraints, as in an obstacle avoidance problem. In contrast to pseudoinverse-based methods, the configuration control scheme ensures cyclic motion of the manipulator, which is an essential requirement for repetitive operations. The control law is simple and computationally very fast, and does not require either the complex manipulator dynamic model or the complicated inverse kinematic transformation. The configuration control scheme can alternatively be implemented in joint space.

A new approach to global control of redundant manipulators

NASA Technical Reports Server (NTRS)

Seraji, Homayoun

1989-01-01

A new and simple approach to configuration control of redundant manipulators is presented. In this approach, the redundancy is utilized to control the manipulator configuration directly in task space, where the task will be performed. A number of kinematic functions are defined to reflect the desirable configuration that will be achieved for a given end-effector position. The user-defined kinematic functions and the end-effector Cartesian coordinates are combined to form a set of task-related configuration variables as generalized coordinates for the manipulator. An adaptive scheme is then utilized to globally control the configuration variables so as to achieve tracking of some desired reference trajectories. This accomplishes the basic task of desired end-effector motion, while utilizing the redundancy to achieve any additional task through the desired time variation of the kinematic functions. The control law is simple and computationally very fast, and does not require the complex manipulator dynamic model.

Space shuttle configuration accounting functional design specification

NASA Technical Reports Server (NTRS)

1974-01-01

An analysis is presented of the requirements for an on-line automated system which must be capable of tracking the status of requirements and engineering changes and of providing accurate and timely records. The functional design specification provides the definition, description, and character length of the required data elements and the interrelationship of data elements to adequately track, display, and report the status of active configuration changes. As changes to the space shuttle program levels II and III configuration are proposed, evaluated, and dispositioned, it is the function of the configuration management office to maintain records regarding changes to the baseline and to track and report the status of those changes. The configuration accounting system will consist of a combination of computers, computer terminals, software, and procedures, all of which are designed to store, retrieve, display, and process information required to track proposed and proved engineering changes to maintain baseline documentation of the space shuttle program levels II and III.

Photoinduced intramolecular charge transfer (ICT) reaction in trans-methyl p-(dimethylamino) cinnamate: A combined fluorescence measurement and quantum chemical calculations

NASA Astrophysics Data System (ADS)

Chakraborty, Amrita; Kar, Samiran; Guchhait, Nikhil

2006-01-01

The photophysical behaviour of trans-methyl p-(dimethylamino) cinnamate ( t-MDMAC) donor-acceptor system has been investigated by steady-state absorption and emission spectroscopy and quantum chemical calculations. The molecule t-MDMAC shows an emission from the locally excited state in non-polar solvents. In addition to weak local emission, a strong solvent dependent red shifted fluorescence in polar aprotic solvents is attributed to highly polar intramolecular charge transfer state. However, the formation of hydrogen-bonded clusters with polar protic solvents has been suggested from a linear correlation between the observed red shifted fluorescence band maxima with hydrogen bonding parameters ( α). Calculations by ab initio and density functional theory show that the lone pair electron at nitrogen center is out of plane of the benzene ring in the global minimum ground state structure. In the gas phase, a potential energy surface along the twist coordinate at the donor (-NMe 2) and acceptor (-CH = CHCOOMe) sites shows stabilization of S 1 state and destabilization S 2 and S 0 states. A similar potential energy calculation along the twist coordinate in acetonitrile solvent using non-equilibrium polarized continuum model also shows more stabilization of S 1 state relative to other states and supports solvent dependent red shifted emission properties. In all types of calculations it is found that the nitrogen lone pair is delocalized over the benzene ring in the global minimum ground state and is localized on the nitrogen centre at the 90° twisted configuration. The S 1 energy state stabilization along the twist coordinate at the donor site and localized nitrogen lone pair at the perpendicular configuration support well the observed dual fluorescence in terms of proposed twisted intramolecular charge transfer (TICT) model.

Chemical looping fluidized-bed concentrating solar power system and method

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

Ma, Zhiwen

A concentrated solar power (CSP) plant comprises a receiver configured to contain a chemical substance for a chemical reaction and an array of heliostats. Each heliostat is configured to direct sunlight toward the receiver. The receiver is configured to transfer thermal energy from the sunlight to the chemical substance in a reduction reaction. The CSP plant further comprises a first storage container configured to store solid state particles produced by the reduction reaction and a heat exchanger configured to combine the solid state particles and gas through an oxidation reaction. The heat exchanger is configured to transfer heat produced inmore » the oxidation reaction to a working fluid to heat the working fluid. The CSP plant further comprises a power turbine coupled to the heat exchanger, such that the heated working fluid turns the power turbine, and a generator coupled to and driven by the power turbine to generate electricity.« less

The Theoretical Transition Probabilities Between the B(sup 3)Pi(sub g) and the A(sup 3)Sigma(Sup +, sub u), W(sup 3)Delta(sub u), B'(sup 3)Sigma(sup -, sub u) States of N2

NASA Technical Reports Server (NTRS)

Thuemmel, Helmar T.; Partridge, Harry; Huo, Winifred M.; Langhoff, Stephen (Technical Monitor)

1995-01-01

The electronic transition moment functions between the B(sup 3)Pi(sub g) and the A(sup 3)Sigma(sup +, sub u), W(sup 3)Delta(sub u), B'(sup 3)Sigma(sup -, sub u) states of N2 are studied using the internally contracted multireference configuration interaction (ICMRCI) method based upon complete active space SCF (CASSCF) reference wave-functions. The dependence of the moments on both the one and n-particle basis sets has been investigated in detail. The calculated radiative lifetimes for the vibrational levels of B(sup 3)Pi(sub g) are in excellent agreement with the most recent measurement of Euler and Pipkin (1983)

Theoretical Study of Tautomerization Reactions for the Ground and First Excited Electronic States of Adenine

NASA Technical Reports Server (NTRS)

Salter, Latasha M.; Chaban, Galina M.; Kwak, Dochan (Technical Monitor)

2002-01-01

Geometrical structures and energetic properties for different tautomers of adenine are calculated in this study, using multi-configurational wave functions. Both the ground and the lowest singlet excited state potential energy surfaces are studied. Four tautomeric forms are considered, and their energetic order is found to be different on the ground and the excited state potential energy surfaces. Minimum energy reaction paths are obtained for hydrogen atom transfer (tautomerization) reactions in the ground and the lowest excited electronic states. It is found that the barrier heights and the shapes of the reaction paths are different for the ground and the excited electronic states, suggesting that the probability of such tautomerization reaction is higher on the excited state potential energy surface. This tautomerization process should become possible in the presence of water or other polar solvent molecules and should play an important role in the photochemistry of adenine.

Randomly distilling W-class states into general configurations of two-party entanglement

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

Cui, W.; Chitambar, E.; Lo, H. K.

2011-11-15

In this article we obtain results for the task of converting a single N-qubit W-class state (of the form {radical}(x{sub 0})|00...0>+{radical}(x{sub 1})|10...0>+{center_dot}{center_dot}{center_dot}+{radical}(x{sub N})|00...1>) into maximum entanglement shared between two random parties. Previous studies in random distillation have not considered how the particular choice of target pairs affects the transformation, and here we develop a strategy for distilling into general configurations of target pairs. We completely solve the problem of determining the optimal distillation probability for all three-qubit configurations and most four-qubit configurations when x{sub 0}=0. Our proof involves deriving new entanglement monotones defined on the set of four-qubit W-class states.more » As an additional application of our results, we present new upper bounds for converting a generic W-class state into the standard W state |W{sub N}>={radical}((1/N))(|10...0>+{center_dot}{center_dot}{center_dot}+|00...1>).« less

[Formian 2 and a Formian Function for Processing Polyhedric Configurations

NASA Technical Reports Server (NTRS)

Nooshin, H.; Disney, P. L.; Champion, O. C.

1996-01-01

The work began in October 1994 with the following objectives: (1) to produce an improved version of the programming language Formian; and (2) to create a means for computer aided handling of polyhedric configurations including the geodesic forms of all kinds. A new version of Formian, referred to as Formian 2, is being implemented to operate in the Windows 95 environment. It is an ideal tool for configuration management in a convenient and user-friendly manner. The second objective was achieved by creating a standard Formian function that allows convenient handling of all types of polyhedric configurations. In particular, the focus of attention is on polyhedric configurations that are of importance in architectural and structural engineering fields. The natural medium for processing of polyhedric configurations is a programming language that incorporates the concepts of 'formex algebra'. Formian is such a programming language in which the processing of polyhedric configurations can be carried out using the standard elements of the language. A description of this function is included in a chapter for a book entitled 'Beyond the Cube: the Architecture of space Frames and Polyhedra'. A copy of this chapter is appended.

The transition from the open minimum to the ring minimum on the ground state and on the lowest excited state of like symmetry in ozone: A configuration interaction study

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

Theis, Daniel; Windus, Theresa L.; Ruedenberg, Klaus

The metastable ring structure of the ozone 1{sup 1}A{sub 1} ground state, which theoretical calculations have shown to exist, has so far eluded experimental detection. An accurate prediction for the energy difference between this isomer and the lower open structure is therefore of interest, as is a prediction for the isomerization barrier between them, which results from interactions between the lowest two {sup 1}A{sub 1} states. In the present work, valence correlated energies of the 1{sup 1}A{sub 1} state and the 2{sup 1}A{sub 1} state were calculated at the 1{sup 1}A{sub 1} open minimum, the 1{sup 1}A{sub 1} ring minimum,more » the transition state between these two minima, the minimum of the 2{sup 1}A{sub 1} state, and the conical intersection between the two states. The geometries were determined at the full-valence multi-configuration self-consistent-field level. Configuration interaction (CI) expansions up to quadruple excitations were calculated with triple-zeta atomic basis sets. The CI expansions based on eight different reference configuration spaces were explored. To obtain some of the quadruple excitation energies, the method of Correlation Energy Extrapolation by Intrinsic Scaling was generalized to the simultaneous extrapolation for two states. This extrapolation method was shown to be very accurate. On the other hand, none of the CI expansions were found to have converged to millihartree (mh) accuracy at the quadruple excitation level. The data suggest that convergence to mh accuracy is probably attained at the sextuple excitation level. On the 1{sup 1}A{sub 1} state, the present calculations yield the estimates of (ring minimum—open minimum) ∼45–50 mh and (transition state—open minimum) ∼85–90 mh. For the (2{sup 1}A{sub 1}–{sup 1}A{sub 1}) excitation energy, the estimate of ∼130–170 mh is found at the open minimum and 270–310 mh at the ring minimum. At the transition state, the difference (2{sup 1}A{sub 1}–{sup 1}A{sub 1}) is found to be between 1 and 10 mh. The geometry of the transition state on the 1{sup 1}A{sub 1} surface and that of the minimum on the 2{sup 1}A{sub 1} surface nearly coincide. More accurate predictions of the energy differences also require CI expansions to at least sextuple excitations with respect to the valence space. For every wave function considered, the omission of the correlations of the 2s oxygen orbitals, which is a widely used approximation, was found to cause errors of about ±10 mh with respect to the energy differences.« less

Inferring the Why in Images

DTIC Science & Technology

2014-01-01

model. We combinatorially replaced tokens with words from our vocabulary to score the relationships be- tween concepts. The second-order queries (not...is the action, y3 is an object, and y4 is the scene. Language Potentials: We captialize on state-of-the-art natural language models to score the rela...model estimated on billions of web-pages [4, 10] to form each L(·). Scoring Function: Given the image x, we score a possible labeling configuration y of

Wireless communication devices and movement monitoring methods

DOEpatents

Skorpik, James R.

2006-10-31

Wireless communication devices and movement monitoring methods are described. In one aspect, a wireless communication device includes a housing, wireless communication circuitry coupled with the housing and configured to communicate wireless signals, movement circuitry coupled with the housing and configured to provide movement data regarding movement sensed by the movement circuitry, and event processing circuitry coupled with the housing and the movement circuitry, wherein the event processing circuitry is configured to process the movement data, and wherein at least a portion of the event processing circuitry is configured to operate in a first operational state having a different power consumption rate compared with a second operational state.

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

Do, Hainam, E-mail: h.do@nottingham.ac.uk, E-mail: richard.wheatley@nottingham.ac.uk; Wheatley, Richard J., E-mail: h.do@nottingham.ac.uk, E-mail: richard.wheatley@nottingham.ac.uk

A robust and model free Monte Carlo simulation method is proposed to address the challenge in computing the classical density of states and partition function of solids. Starting from the minimum configurational energy, the algorithm partitions the entire energy range in the increasing energy direction (“upward”) into subdivisions whose integrated density of states is known. When combined with the density of states computed from the “downward” energy partitioning approach [H. Do, J. D. Hirst, and R. J. Wheatley, J. Chem. Phys. 135, 174105 (2011)], the equilibrium thermodynamic properties can be evaluated at any temperature and in any phase. The methodmore » is illustrated in the context of the Lennard-Jones system and can readily be extended to other molecular systems and clusters for which the structures are known.« less

Analysis and manipulation of the induced changes in the state of polarization by mirror scanners.

PubMed

Petrova-Mayor, Anna; Knudsen, Sarah

2017-05-20

The induced polarization effects of metal-coated mirrors were studied in the configurations of one- and two-mirror lidar scanners as a function of azimuth and elevation angles. The theoretical results were verified experimentally for three types of mirrors (custom enhanced gold, off-the-shelf protected gold, and protected aluminum). A method was devised and tested to maintain a desired polarization state (linear or circular) of the transmit beam for all pointing directions by means of rotating wave plates in the transmit and detection paths. Alternatively, the mirror coating can be optimized to preserve the linear polarization state of the transmitted beam. The compensation methods will enable ground-based scanning lidars to produce absolutely calibrated depolarization measurements.

Evidence for cis Amide Bonds in Peptoid Nanosheets.

PubMed

Hudson, Benjamin C; Battigelli, Alessia; Connolly, Michael D; Edison, John; Spencer, Ryan K; Whitelam, Stephen; Zuckermann, Ronald N; Paravastu, Anant K

2018-05-17

Peptoid nanosheets are supramolecular protein-mimetic materials that form from amphiphilic polypeptoids with aromatic and ionic side chains. Nanosheets have been studied at the nanometer scale, but the molecular structure has been difficult to probe. We report the use of 13 C- 13 C dipolar recoupling solid-state NMR measurements to reveal the configuration of backbone amide bonds selected by 13 C isotopic labeling of adjacent α-carbons. Measurements on the same molecules in the amorphous state and in nanosheets revealed that amide bonds in the center of the amino block of peptoid (NaeNpe) 7 -(NceNpe) 7 (B28) favor the trans configuration in the amorphous state and the cis configuration in the nanosheet. This unexpected result contrasts with previous NMR and theoretical studies of short solvated peptoids. Furthermore, examination of the amide bond at the junction of the two charged blocks within B28 revealed a mixture of both cis and trans configurational states, consistent with the previously predicted brickwork-like intermolecular organization.

Comparison of electronic structure between monolayer silicenes on Ag (111)

NASA Astrophysics Data System (ADS)

Chun-Liang, Lin; Ryuichi, Arafune; Maki, Kawai; Noriaki, Takagi

2015-08-01

The electronic structures of monolayer silicenes (4 × 4 and ) grown on Ag (111) surface are studied by scanning tunneling spectroscopy (STS) and density functional theory (DFT) calculations. While both phases have similar electronic structures around the Fermi level, significant differences are observed in the higher energy unoccupied states. The DFT calculations show that the contributions of Si 3pz orbitals to the unoccupied states are different because of their different buckled configurations. Project supported by the Ministry of Education, Culture, Sports, Science and Technology (MEXT) through Grants-in-Aid for Scientific Research (Grant Nos. 24241040 and 25110008) and the World Premier International Research Center Initiative (WPI), MEXT, Japan.

Analysis of translucent and opaque photocathodes.

PubMed

Sizelove, J R; Love Iii, J A

1966-09-01

By an analysis of the photodetection process, the response of photodetectors to wide band, noncoherent light and guidelines for its improvement are determined. In this paper, the phenomenon of multiple reflections within the emitter of a reflecting-translucent and a reflecting-opaque photocathode is analyzed. Geometrical and optical configurations and solid state parameters are evaluated in terms of their effect on the photodetection process. The quantum yield, the percent of incident light absorbed, and the collection efficiency are determined as functions of the thickness of the emitting layer. These results are then employed to suggest areas of improvement in the use of state-of-the-art photocathodes.

Configurations of the interoceptive discriminative stimulus effects of ethanol and nicotine with two different exteroceptive contexts in rats: Extinction & recovery.

PubMed

Troisi, Joseph R; Craig, Elizabeth M

2015-06-01

Interoceptive states interact with exteroceptive contexts in modulating operant behavior, which is maintained by its consequences. Evaluating discriminative stimulus control by overlapping interoceptive and exteroceptive configurations (gestalts) and the contribution of each modality may be clinically important for understanding aspects of relapsing behavior (e.g., drug abuse). With rats, the current investigation used a completely counterbalanced one-manipulandum operant drug discrimination procedure that established discriminative stimulus control between nicotine (0.3mg/kg) in one exteroceptive context and EtOH (1.0g/kg) in a differing exteroceptive context. One combined interoceptive-exteroceptive condition occasioned sessions of food reinforcement (S(D)) and the other counterbalanced condition occasioned sessions of non-reinforcement (S(Δ)). Each stimulus modality contributed to discriminative control, but to lesser extents than the combined intero-exteroceptive compound configurations (Experiments 1 & 2). In Experiment 1, responding was extinguished in the interoceptive stimulus conditions alone in a neutral exteroceptive context, but then renewed by reconfiguring the drugs with the exteroceptive contexts, and reversed in the opposing exteroceptive contexts. In Experiment 2, responding was extinguished in the interoceptive and exteroceptive contexts separately. Reconfiguration of the full intero-exteroceptive compound configurations did not promote recovery. These results suggest that interoceptive and exteroceptive discriminative control can be methodologically configured in modulating operant behavior during acquisition, extinction, and recovery of behavior; however, configuring interoceptive and exteroceptive discriminative stimuli do not appear to function as unique cues that differ from each stimulus modality alone. Clinical implications are discussed. Copyright © 2015 Elsevier B.V. All rights reserved.

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

Jin, Wencan; Vishwanath, Suresh; Liu, Jianpeng

Topological crystalline insulators have been recently predicted and observed in rock-salt structure SnSe {111} thin films. Previous studies have suggested that the Se-terminated surface of this thin film with hydrogen passivation has a reduced surface energy and is thus a preferred configuration. In this paper, synchrotron-based angle-resolved photoemission spectroscopy, along with density functional theory calculations, is used to demonstrate that a rock-salt SnSe {111} thin film epitaxially grown on Bi 2Se 3 has a stable Sn-terminated surface. These observations are supported by low-energy electron diffraction (LEED) intensity-voltage measurements and dynamical LEED calculations, which further show that the Sn-terminated SnSe {111}more » thin film has undergone a surface structural relaxation of the interlayer spacing between the Sn and Se atomic planes. In sharp contrast to the Se-terminated counterpart, the observed Dirac surface state in the Sn-terminated SnSe {111} thin film is shown to yield a high Fermi velocity, 0.50 x 10 6 m/s, which suggests a potential mechanism of engineering the Dirac surface state of topological materials by tuning the surface configuration.« less

An ab initio study of the C3(+) cation using multireference methods

NASA Technical Reports Server (NTRS)

Taylor, Peter R.; Martin, J. M. L.; Francois, J. P.; Gijbels, R.

1991-01-01

The energy difference between the linear 2 sigma(sup +, sub u) and cyclic 2B(sub 2) structures of C3(+) has been investigated using large (5s3p2d1f) basis sets and multireference electron correlation treatments, including complete active space self consistent fields (CASSCF), multireference configuration interaction (MRCI), and averaged coupled-pair functional (ACPF) methods, as well as the single-reference quadratic configuration interaction (QCISD(T)) method. Our best estimate, including a correction for basis set incompleteness, is that the linear form lies above the cyclic from by 5.2(+1.5 to -1.0) kcal/mol. The 2 sigma(sup +, sub u) state is probably not a transition state, but a local minimum. Reliable computation of the cyclic/linear energy difference in C3(+) is extremely demanding of the electron correlation treatment used: of the single-reference methods previously considered, CCSD(T) and QCISD(T) perform best. The MRCI + Q(0.01)/(4s2p1d) energy separation of 1.68 kcal/mol should provide a comparison standard for other electron correlation methods applied to this system.

Semiempirical UNO-CAS and UNO-CI: method and applications in nanoelectronics.

PubMed

Dral, Pavlo O; Clark, Timothy

2011-10-20

Unrestricted Natural Orbital-Complete Active Space Configuration Interaction, abbreviated as UNO-CAS, has been implemented for NDDO-based semiempirical molecular-orbital (MO) theory. A computationally more economic technique, UNO-CIS, in which we use a configuration interaction (CI) calculation with only single excitations (CIS) to calculate excited states, has also been implemented and tested. The class of techniques in which unrestricted natural orbitals (UNOs) are used as the reference for CI calculations is denoted UNO-CI. Semiempirical UNO-CI gives good results for the optical band gaps of organic semiconductors such as polyynes and polyacenes, which are promising materials for nanoelectronics. The results of these semiempirical UNO-CI techniques are generally in better agreement with experiment than those obtained with the corresponding conventional semiempirical CI methods and comparable to or better than those obtained with far more computationally expensive methods such as time-dependent density-functional theory. We also show that symmetry breaking in semiempirical UHF calculations is very useful for predicting the diradical character of organic compounds in the singlet spin state.

An open-source framework for analyzing N-electron dynamics. II. Hybrid density functional theory/configuration interaction methodology.

PubMed

Hermann, Gunter; Pohl, Vincent; Tremblay, Jean Christophe

2017-10-30

In this contribution, we extend our framework for analyzing and visualizing correlated many-electron dynamics to non-variational, highly scalable electronic structure method. Specifically, an explicitly time-dependent electronic wave packet is written as a linear combination of N-electron wave functions at the configuration interaction singles (CIS) level, which are obtained from a reference time-dependent density functional theory (TDDFT) calculation. The procedure is implemented in the open-source Python program detCI@ORBKIT, which extends the capabilities of our recently published post-processing toolbox (Hermann et al., J. Comput. Chem. 2016, 37, 1511). From the output of standard quantum chemistry packages using atom-centered Gaussian-type basis functions, the framework exploits the multideterminental structure of the hybrid TDDFT/CIS wave packet to compute fundamental one-electron quantities such as difference electronic densities, transient electronic flux densities, and transition dipole moments. The hybrid scheme is benchmarked against wave function data for the laser-driven state selective excitation in LiH. It is shown that all features of the electron dynamics are in good quantitative agreement with the higher-level method provided a judicious choice of functional is made. Broadband excitation of a medium-sized organic chromophore further demonstrates the scalability of the method. In addition, the time-dependent flux densities unravel the mechanistic details of the simulated charge migration process at a glance. © 2017 Wiley Periodicals, Inc. © 2017 Wiley Periodicals, Inc.

Systems and methods for rapid processing and storage of data

DOEpatents

Stalzer, Mark A.

2017-01-24

Systems and methods of building massively parallel computing systems using low power computing complexes in accordance with embodiments of the invention are disclosed. A massively parallel computing system in accordance with one embodiment of the invention includes at least one Solid State Blade configured to communicate via a high performance network fabric. In addition, each Solid State Blade includes a processor configured to communicate with a plurality of low power computing complexes interconnected by a router, and each low power computing complex includes at least one general processing core, an accelerator, an I/O interface, and cache memory and is configured to communicate with non-volatile solid state memory.

Cues to Opening Mechanisms From in Silico Electric Field Excitation of Cx26 Hemichannel and in Vitro Mutagenesis Studies in HeLa Transfectans

PubMed Central

Zonta, Francesco; Buratto, Damiano; Crispino, Giulia; Carrer, Andrea; Bruno, Francesca; Yang, Guang; Mammano, Fabio; Pantano, Sergio

2018-01-01

Connexin channels play numerous essential roles in virtually every organ by mediating solute exchange between adjacent cells, or between cytoplasm and extracellular milieu. Our understanding of the structure-function relationship of connexin channels relies on X-ray crystallographic data for human connexin 26 (hCx26) intercellular gap junction channels. Comparison of experimental data and molecular dynamics simulations suggests that the published structures represent neither fully-open nor closed configurations. To facilitate the search for alternative stable configurations, we developed a coarse grained (CG) molecular model of the hCx26 hemichannel and studied its responses to external electric fields. When challenged by a field of 0.06 V/nm, the hemichannel relaxed toward a novel configuration characterized by a widened pore and an increased bending of the second transmembrane helix (TM2) at the level of the conserved Pro87. A point mutation that inhibited such transition in our simulations impeded hemichannel opening in electrophysiology and dye uptake experiments conducted on HeLa tranfectants. These results suggest that the hCx26 hemichannel uses a global degree of freedom to transit between different configuration states, which may be shared among the whole connexin family. PMID:29904340

Efficient gradient-based Monte Carlo simulation of materials: Applications to amorphous Si and Fe and Ni clusters

NASA Astrophysics Data System (ADS)

Limbu, Dil; Biswas, Parthapratim

We present a simple and efficient Monte-Carlo (MC) simulation of Iron (Fe) and Nickel (Ni) clusters with N =5-100 and amorphous Silicon (a-Si) starting from a random configuration. Using Sutton-Chen and Finnis-Sinclair potentials for Ni (in fcc lattice) and Fe (in bcc lattice), and Stillinger-Weber potential for a-Si, respectively, the total energy of the system is optimized by employing MC moves that include both the stochastic nature of MC simulations and the gradient of the potential function. For both iron and nickel clusters, the energy of the configurations is found to be very close to the values listed in the Cambridge Cluster Database, whereas the maximum force on each cluster is found to be much lower than the corresponding value obtained from the optimized structural configurations reported in the database. An extension of the method to model the amorphous state of Si is presented and the results are compared with experimental data and those obtained from other simulation methods. The work is partially supported by the NSF under Grant Number DMR 1507166.

Ab initio study of point defects near stacking faults in 3C-SiC

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

Xi, Jianqi; Liu, Bin; Zhang, Yanwen

Interactions between point defects and stacking faults in 3C-SiC are studied using an ab initio method based on density functional theory. The results show that the discontinuity of the stacking sequence considerably affects the configurations and behavior of intrinsic defects, especially in the case of silicon interstitials. The existence of an intrinsic stacking fault (missing a C-Si bilayer) shortens the distance between the tetrahedral-center site and its second-nearest-neighboring silicon layer, making the tetrahedral silicon interstitial unstable. Instead of a tetrahedral configuration with four C neighbors, a pyramid-like interstitial structure with a defect state within the band gap becomes a stablemore » configuration. In addition, orientation rotation occurs in the split interstitials that has diverse effects on the energy landscape of silicon and carbon split interstitials in the stacking fault region. Moreover, our analyses of ionic relaxation and electronic structure of vacancies show that the built-in strain field, owing to the existence of the stacking fault, makes the local environment around vacancies more complex than that in the bulk.« less

Ab initio study of point defects near stacking faults in 3C-SiC

DOE PAGES

Xi, Jianqi; Liu, Bin; Zhang, Yanwen; ...

2016-07-02

Interactions between point defects and stacking faults in 3C-SiC are studied using an ab initio method based on density functional theory. The results show that the discontinuity of the stacking sequence considerably affects the configurations and behavior of intrinsic defects, especially in the case of silicon interstitials. The existence of an intrinsic stacking fault (missing a C-Si bilayer) shortens the distance between the tetrahedral-center site and its second-nearest-neighboring silicon layer, making the tetrahedral silicon interstitial unstable. Instead of a tetrahedral configuration with four C neighbors, a pyramid-like interstitial structure with a defect state within the band gap becomes a stablemore » configuration. In addition, orientation rotation occurs in the split interstitials that has diverse effects on the energy landscape of silicon and carbon split interstitials in the stacking fault region. Moreover, our analyses of ionic relaxation and electronic structure of vacancies show that the built-in strain field, owing to the existence of the stacking fault, makes the local environment around vacancies more complex than that in the bulk.« less

Exact results for the finite time thermodynamic uncertainty relation

NASA Astrophysics Data System (ADS)

Manikandan, Sreekanth K.; Krishnamurthy, Supriya

2018-03-01

We obtain exact results for the recently discovered finite-time thermodynamic uncertainty relation, for the dissipated work W d , in a stochastically driven system with non-Gaussian work statistics, both in the steady state and transient regimes, by obtaining exact expressions for any moment of W d at arbitrary times. The uncertainty function (the Fano factor of W d ) is bounded from below by 2k_BT as expected, for all times τ, in both steady state and transient regimes. The lower bound is reached at τ=0 as well as when certain system parameters vanish (corresponding to an equilibrium state). Surprisingly, we find that the uncertainty function also reaches a constant value at large τ for all the cases we have looked at. For a system starting and remaining in steady state, the uncertainty function increases monotonically, as a function of τ as well as other system parameters, implying that the large τ value is also an upper bound. For the same system in the transient regime, however, we find that the uncertainty function can have a local minimum at an accessible time τm , for a range of parameter values. The large τ value for the uncertainty function is hence not a bound in this case. The non-monotonicity suggests, rather counter-intuitively, that there might be an optimal time for the working of microscopic machines, as well as an optimal configuration in the phase space of parameter values. Our solutions show that the ratios of higher moments of the dissipated work are also bounded from below by 2k_BT . For another model, also solvable by our methods, which never reaches a steady state, the uncertainty function, is in some cases, bounded from below by a value less than 2k_BT .

A dynamically reconfigurable multi-functional PLL for SRAM-based FPGA in 65nm CMOS technology

NASA Astrophysics Data System (ADS)

Yang, Mingqian; Chen, Lei; Li, Xuewu; Zhang, Yanlong

2018-04-01

Phase-locked loops (PLL) have been widely utilized in FPGA as an important module for clock management. PLL with dynamic reconfiguration capability is always welcomed in FPGA design as it is able to decrease power consumption and simultaneously improve flexibility. In this paper, a multi-functional PLL with dynamic reconfiguration capability for 65nm SRAM-based FPGA is proposed. Firstly, configurable charge pump and loop filter are utilized to optimize the loop bandwidth. Secondly, the PLL incorporates a VCO with dual control voltages to accelerate the adjustment of oscillation frequency. Thirdly, three configurable dividers are presented for flexible frequency synthesis. Lastly, a configuration block with dynamic reconfiguration function is proposed. Simulation results demonstrate that the proposed multi-functional PLL can output clocks with configurable division ratio, phase shift and duty cycle. The PLL can also be dynamically reconfigured without affecting other parts' running or halting the FPGA device.

Thermal energy storage devices, systems, and thermal energy storage device monitoring methods

DOEpatents

Tugurlan, Maria; Tuffner, Francis K; Chassin, David P.

2016-09-13

Thermal energy storage devices, systems, and thermal energy storage device monitoring methods are described. According to one aspect, a thermal energy storage device includes a reservoir configured to hold a thermal energy storage medium, a temperature control system configured to adjust a temperature of the thermal energy storage medium, and a state observation system configured to provide information regarding an energy state of the thermal energy storage device at a plurality of different moments in time.

Nonlinear finite element formulation for the large displacement analysis in multibody system dynamics

NASA Technical Reports Server (NTRS)

Rismantab-Sany, J.; Chang, B.; Shabana, A. A.

1989-01-01

A total Lagrangian finite element formulation for the deformable bodies in multibody mechanical systems that undergo finite relative rotations is developed. The deformable bodies are discretized using finite element methods. The shape functions that are used to describe the displacement field are required to include the rigid body modes that describe only large translational displacements. This does not impose any limitations on the technique because most commonly used shape functions satisfy this requirement. The configuration of an element is defined using four sets of coordinate systems: Body, Element, Intermediate element, Global. The body coordinate system serves as a unique standard for the assembly of the elements forming the deformable body. The element coordinate system is rigidly attached to the element and therefore it translates and rotates with the element. The intermediate element coordinate system, whose axes are initially parallel to the element axes, has an origin which is rigidly attached to the origin of the body coordinate system and is used to conveniently describe the configuration of the element in undeformed state with respect to the body coordinate system.

Structure of the first order reduced density matrix in three electron systems: A generalized Pauli constraints assisted study.

PubMed

Theophilou, Iris; Lathiotakis, Nektarios N; Helbig, Nicole

2018-03-21

We investigate the structure of the one-body reduced density matrix of three electron systems, i.e., doublet and quadruplet spin configurations, corresponding to the smallest interacting system with an open-shell ground state. To this end, we use configuration interaction (CI) expansions of the exact wave function in Slater determinants built from natural orbitals in a finite dimensional Hilbert space. With the exception of maximally polarized systems, the natural orbitals of spin eigenstates are generally spin dependent, i.e., the spatial parts of the up and down natural orbitals form two different sets. A measure to quantify this spin dependence is introduced and it is shown that it varies by several orders of magnitude depending on the system. We also study the ordering issue of the spin-dependent occupation numbers which has practical implications in reduced density matrix functional theory minimization schemes, when generalized Pauli constraints (GPCs) are imposed and in the form of the CI expansion in terms of the natural orbitals. Finally, we discuss the aforementioned CI expansion when there are GPCs that are almost "pinned."

Capped RNA primer binding to influenza polymerase and implications for the mechanism of cap-binding inhibitors

PubMed Central

Pflug, Alexander; Gaudon, Stephanie; Resa-Infante, Patricia; Lethier, Mathilde; Reich, Stefan; Schulze, Wiebke M

2018-01-01

Abstract Influenza polymerase uses short capped primers snatched from nascent Pol II transcripts to initiate transcription of viral mRNAs. Here we describe crystal structures of influenza A and B polymerase bound to a capped primer in a configuration consistent with transcription initiation (’priming state’) and show by functional assays that conserved residues from both the PB2 midlink and cap-binding domains are important for positioning the capped RNA. In particular, mutation of PB2 Arg264, which interacts with the triphosphate linkage in the cap, significantly and specifically decreases cap-dependent transcription. We also compare the configuration of the midlink and cap-binding domains in the priming state with their very different relative arrangement (called the ‘apo’ state) in structures where the potent cap-binding inhibitor VX-787, or a close analogue, is bound. In the ‘apo’ state the inhibitor makes additional interactions to the midlink domain that increases its affinity beyond that to the cap-binding domain alone. The comparison suggests that the mechanism of resistance of certain mutations that allow virus to escape from VX-787, notably PB2 N510T, can only be rationalized if VX-787 has a dual mode of action, direct inhibition of capped RNA binding as well as stabilization of the transcriptionally inactive ‘apo’ state. PMID:29202182

Excited state characterization of carbonyl containing carotenoids: a comparison between single and multireference descriptions

NASA Astrophysics Data System (ADS)

Spezia, Riccardo; Knecht, Stefan; Mennucci, Benedetta

Carotenoids can play multiple roles in biological photoreceptors thanks to their rich photophysics. In the present work, we have investigated six of the most common carbonyl containing carotenoids: Echinenone, Canthaxanthin, Astaxanthin, Fucoxanthin, Capsanthin and Capsorubin. Their excitation properties are investigated by means of a hybrid density functional theory (DFT) and multireference configuration interaction (MRCI) approach to elucidate the role of the carbonyl group: the bright transition is of {\\pi}{\\pi}* character, as expected, but the presence of a C=O moiety reduces the energy of n{\\pi}* transitions which may become closer to the {\\pi}{\\pi}* transition, in particular as the conjugation chain decreases. This can be related to the presence of a low-lying charge transfer state typical of short carbonyl- containing carotenoids. The DFT/MRCI results are finally used to benchmark single- reference time-dependent DFT-based methods: among the investigated functionals, the meta- GGA (and in particular M11L and MN12L) functionals show to perform the best for all six investigated systems.

The order of three lowest-energy states of the six-electron harmonium at small force constant

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

Strasburger, Krzysztof

2016-06-21

The order of low-energy states of six-electron harmonium is uncertain in the case of strong correlation, which is not a desired situation for the model system being considered for future testing of approximate methods of quantum chemistry. The computational study of these states has been carried out at the frequency parameter ω = 0.01, using the variational method with the basis of symmetry-projected, explicitly correlated Gaussian (ECG) lobe functions. It has revealed that the six-electron harmonium at this confinement strength is an octahedral Wigner molecule, whose order of states is different than in the strong confinement regime and does notmore » agree with the earlier predictions. The results obtained for ω = 0.5 and 10 are consistent with the findings based on the Hund’s rules for the s{sup 2}p{sup 4} electron configuration. Substantial part of the computations has been carried out on the graphical processing units and the efficiency of these devices in calculation of the integrals over ECG functions has been compared with traditional processors.« less

Slowly rotating homogeneous masses revisited

NASA Astrophysics Data System (ADS)

Reina, Borja

2016-02-01

Hartle's model for slowly rotating stars has been extensively used to compute equilibrium configurations of slowly rotating stars to second order in perturbation theory in general relativity, given a barotropic equation of state. A recent study based on the modern theory of perturbed matchings concludes that the functions in the (first and second order) perturbation tensors can always be taken as continuous at the surface of the star, except for the second-order function m0. This function presents a jump at the surface of the star proportional to the discontinuity of the energy density there. This concerns only a particular outcome of the model: the change in mass δM. In this paper, the amended change in mass is calculated for the case of constant density stars.

VizieR Online Data Catalog: Silicon isoelectronic sequence data (Jonsson+, 2016)

NASA Astrophysics Data System (ADS)

Jonsson, P.; Radziute, L.; Gaigalas, G.; Godefroid, M. R.; Marques, J. P.; Brage, T.; Froese Fischer, C.; Grant, I. P.

2015-11-01

Calculations were performed for the five states belonging to the 3s23p2 even configuration and the 22 states belonging to the 3s3p3 and 3s23p3d odd configurations. The calculations were made by parity, meaning that the even and odd states were determined in separate calculations in the EOL scheme. (3 data files).

Spin-Multiplet Components and Energy Splittings by Multistate Density Functional Theory.

PubMed

Grofe, Adam; Chen, Xin; Liu, Wenjian; Gao, Jiali

2017-10-05

Kohn-Sham density functional theory has been tremendously successful in chemistry and physics. Yet, it is unable to describe the energy degeneracy of spin-multiplet components with any approximate functional. This work features two contributions. (1) We present a multistate density functional theory (MSDFT) to represent spin-multiplet components and to determine multiplet energies. MSDFT is a hybrid approach, taking advantage of both wave function theory and density functional theory. Thus, the wave functions, electron densities and energy density-functionals for ground and excited states and for different components are treated on the same footing. The method is illustrated on valence excitations of atoms and molecules. (2) Importantly, a key result is that for cases in which the high-spin components can be determined separately by Kohn-Sham density functional theory, the transition density functional in MSDFT (which describes electronic coupling) can be defined rigorously. The numerical results may be explored to design and optimize transition density functionals for configuration coupling in multiconfigurational DFT.

The ESGF Software Stack: a Configurable and Extensible Framework for Enabling Access to Geospatial Data

NASA Astrophysics Data System (ADS)

Cinquini, L.; Bell, G. M.; Williams, D.; Harney, J.

2012-12-01

The Earth System Grid Federation (ESGF) is a multi-agency, international collaboration that aims at developing state-of-the-art services for the management and access of Earth system data. ESGF is currently used to serve the totality of the model output used for the forthcoming IPCC 5th assessment report on climate change, as well as supporting observational and reanalysis datasets. Also, it is been adopted by several other projects that focus on global, regional and local climate modeling. The ESGF software stack is composed of several modular applications that cover related but disjoint areas of functionality: data publishing, data search and discovery, data access, user management, security, and federation. Overall, the ESGF infrastructure offers a configurable end-to-end solution to the problem of enabling web-based access to large amounts of geospatial data. This talk will present the architectural and configuration options that are available to a data provider leveraging ESGF to serve their data: which services to expose, how to scale to larger data collections, how to establish access control, how to customize the user interface, and others. Additionally, the framework provides extension points that allow each site to plug in custom functionality such as crawling of specific metadata repositories, exposing domain-specific analysis and visualization services, developing custom access clients that interact with the system APIs. These configuration and extension capabilities are based on simple but effective domain-specific object models, that underpin the software applications: the data model, the security model, and the federation model. The ESGF software stack is developed collaboratively by software engineers at many institutions around the world, and is made freely available to the community under an open source license to promote adoption, reuse, inspection and continuous improvement.

The structural diversity of ABS{sub 3} compounds with d{sup 0} electronic configuration for the B-cation

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

Brehm, John A., E-mail: brehmj@sas.upenn.edu; Bennett, Joseph W.; Schoenberg, Michael Rutenberg

2014-06-14

We use first-principles density functional theory within the local density approximation to ascertain the ground state structure of real and theoretical compounds with the formula ABS{sub 3} (A = K, Rb, Cs, Ca, Sr, Ba, Tl, Sn, Pb, and Bi; and B = Sc, Y, Ti, Zr, V, and Nb) under the constraint that B must have a d{sup 0} electronic configuration. Our findings indicate that none of these AB combinations prefer a perovskite ground state with corner-sharing BS{sub 6} octahedra, but that they prefer phases with either edge- or face-sharing motifs. Further, a simple two-dimensional structure field map createdmore » from A and B ionic radii provides a neat demarcation between combinations preferring face-sharing versus edge-sharing phases for most of these combinations. We then show that by modifying the common Goldschmidt tolerance factor with a multiplicative term based on the electronegativity difference between A and S, the demarcation between predicted edge-sharing and face-sharing ground state phases is enhanced. We also demonstrate that, by calculating the free energy contribution of phonons, some of these compounds may assume multiple phases as synthesis temperatures are altered, or as ambient temperatures rise or fall.« less

Many-body effects in transport through a quantum-dot cavity system

NASA Astrophysics Data System (ADS)

Dinu, I. V.; Moldoveanu, V.; Gartner, P.

2018-05-01

We theoretically describe electric transport through an optically active quantum dot embedded in a single-mode cavity, and coupled to source-drain particle reservoirs. The populations of various many-body configurations (e.g., excitons, trions, biexciton) and the photon-number occupancies are calculated from a master equation which is derived in the basis of dressed states. These take into account both the Coulomb and the light-matter interaction. The former is essential in the description of the transport, while for the latter we identify situations in which it can be neglected in the expression of tunneling rates. The fermionic nature of the particle reservoirs plays an important role in the argument. The master equation is numerically solved for the s -shell many-body configurations of disk-shaped quantum dots. If the cavity is tuned to the biexciton-exciton transition, the most efficient optical processes take place in a three-level Λ system. The alternative exciton-ground-state route is inhibited as nonresonant due to the biexciton binding energy. The steady-state current is analyzed as a function of the photon frequency and the coupling to the leads. An unexpected feature appears in its dependence on the cavity loss rate, which turns out to be nonmonotonic.

Magnetic anisotropy and chirality of frustrated Cr nanostructures on Au(1 1 1)

NASA Astrophysics Data System (ADS)

Balogh, L.; Udvardi, L.; Szunyogh, L.

2014-10-01

By using a fully relativistic embedded cluster Green's function technique we investigated the magnetic anisotropy properties of four different compact Cr trimers (equilateral triangles) and Cr mono-layers deposited on the Au(1 1 1) surface in both fcc and hcp stackings. For all trimers the magnetic ground state was found to be a frustrated 120° Néel configuration. Applying global spin rotations to the magnetic ground state, predictions of an appropriate second order spin Hamiltonian were reproduced with high accuracy by first principles calculations. For the Cr trimers with adjacent Au atoms in similar geometry, we obtained similar values for the in-plane and out-of-plane anisotropy parameters, however, the Dzyaloshinskii-Moriya (DM) interactions appeared to differ remarkably. For two kinds of trimers we found an unconventional magnetic ground state showing 90° in-the-plane rotation with respect to the high symmetry directions. Due to higher symmetry, the in-plane anisotropy term was missing for the mono-layers and distinctly different DM interactions were obtained for the different stackings. The chiral degeneracy of the Néel configurations was lifted by an energy less than 2 meV for the trimers, while this value increased up to about 15 meV per 3 Cr atoms for the hcp packed mono-layer.

Co-activation patterns in resting-state fMRI signals.

PubMed

Liu, Xiao; Zhang, Nanyin; Chang, Catie; Duyn, Jeff H

2018-02-08

The brain is a complex system that integrates and processes information across multiple time scales by dynamically coordinating activities over brain regions and circuits. Correlations in resting-state functional magnetic resonance imaging (rsfMRI) signals have been widely used to infer functional connectivity of the brain, providing a metric of functional associations that reflects a temporal average over an entire scan (typically several minutes or longer). Not until recently was the study of dynamic brain interactions at much shorter time scales (seconds to minutes) considered for inference of functional connectivity. One method proposed for this objective seeks to identify and extract recurring co-activation patterns (CAPs) that represent instantaneous brain configurations at single time points. Here, we review the development and recent advancement of CAP methodology and other closely related approaches, as well as their applications and associated findings. We also discuss the potential neural origins and behavioral relevance of CAPs, along with methodological issues and future research directions in the analysis of fMRI co-activation patterns. Copyright © 2018 Elsevier Inc. All rights reserved.

Influence of Van der Waals interaction on the thermodynamics properties of NaCl

NASA Astrophysics Data System (ADS)

Marcondes, M. L.; Wentzcovitch, R. M.; Assali, L. V. C.

2016-12-01

Equations of state (EoS) are extremely important in several scientific domains. However, many applications require EoS parameters at high pressures and temperatures. Experimental determination of these parameters is limited in such conditions and ab initio calculations have become important in computing them. Density Functional Theory (DFT) with its various approximations for exchange and correlation energy is the method of choice, but lack of a good description of the exchange-correlation energy results in large errors in EoS parameters. It is well known that the alkali halides have been problematic from the onset and the quest for DFT functionals appropriate for such ionic and relatively weakly bonded systems has remained an active topic of research. Here we use DFT + van der Waals functionals to calculate the thermal equation of state and thermodynamic properties of the B1 NaCl phase. Our results show a remarkable improvement over the performance of standard the LDA and GGA functionals. This is hardly surprising given that ions in this system have nearly closed shell configurations.

Production of the Q2 doubly excited states of the hydrogen molecule by electron impact in a single step

NASA Astrophysics Data System (ADS)

Santos, Leonardo O.; Rocha, Alexandre B.; Faria, Nelson Velho de Castro; Jalbert, Ginette

2017-03-01

We calculate the single step cross sections for excitation of Q 2 states of H2 and its subsequent dissociation. The cross section calculations were performed within the first Born approximation and the electronic wave functions were obtained via State-Averaged Multiconfigurational Self-Consistent Field followed by Configuration Interaction. We have assumed autoionization is the only important process competing with dissociation into neutral atoms. We have estimated its probability through a semi classical approach and compared with results of literature. Special attention was given to the Q 2 1Σg +(1) state which, as has been shown in a previous work, may dissociate into H(2 sσ) + H(2 sσ) fragments (some figures in this article are in colour only in the electronic version).

Ground state energy of electrons in a static point-ion lattice

NASA Technical Reports Server (NTRS)

Styer, D. F.; Ashcroft, N. W.

1983-01-01

The ground state energy of a neutral collection of protons and electrons was investigated under the assumption that in the ground state configuration, static protons occupy the sites of a rigid Bravais lattice. The Wigner-Seitz method was used in conjunction with three postulated potentials: bare Coulomb, Thomas-Fermi screening, and screening by a uniform bare background charge. Within these approximations, the exact band-minimum energy and wave functions are derived. For each of the three potentials, the approximate minimum ground state energy per proton (relative to isolated electrons and protons) is, respectively, -1.078 Ry, -1.038 Ry, and -1.052 Ry. These three minima all fall at a density of about 0.60 gm/cu cm, which is thus an approximate lower bound on the density of metallic hydrogen at its transition pressure.

Breakdown of the Wigner-Mattis theorem in semiconductor carbon-nanotube quantum dots

NASA Astrophysics Data System (ADS)

Rontani, Massimo; Secchi, Andrea; Manghi, Franca

2009-03-01

The Wigner-Mattis theorem states the ground state of two bound electrons, in the absence of the magnetic field, is always a spin-singlet. We predict the opposite result --a triplet- for two electrons in a quantum dot defined in a semiconductor carbon nanotube. The claim is supported by extensive many-body calculations based on the accurate configuration interaction code DONRODRIGO (www.s3.infm.t/donrodrigo). The crux of the matter is the peculiar two-valley structure of low-energy states, which encodes a pseudo-spin degree of freedom. The spin polarization of the ground state corresponds to a pseudo-spin singlet, which is selected by the inter-valley short-range Coulomb interaction. Single-electron excitation spectra and STM wave function images may validate this scenario, as shown by our numerical simulations.

Extended Lagrangian Excited State Molecular Dynamics

DOE PAGES

Bjorgaard, Josiah August; Sheppard, Daniel Glen; Tretiak, Sergei; ...

2018-01-09

In this work, an extended Lagrangian framework for excited state molecular dynamics (XL-ESMD) using time-dependent self-consistent field theory is proposed. The formulation is a generalization of the extended Lagrangian formulations for ground state Born–Oppenheimer molecular dynamics [Phys. Rev. Lett. 2008 100, 123004]. The theory is implemented, demonstrated, and evaluated using a time-dependent semiempirical model, though it should be generally applicable to ab initio theory. The simulations show enhanced energy stability and a significantly reduced computational cost associated with the iterative solutions of both the ground state and the electronically excited states. Relaxed convergence criteria can therefore be used both formore » the self-consistent ground state optimization and for the iterative subspace diagonalization of the random phase approximation matrix used to calculate the excited state transitions. In conclusion, the XL-ESMD approach is expected to enable numerically efficient excited state molecular dynamics for such methods as time-dependent Hartree–Fock (TD-HF), Configuration Interactions Singles (CIS), and time-dependent density functional theory (TD-DFT).« less

Extended Lagrangian Excited State Molecular Dynamics

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

Bjorgaard, Josiah August; Sheppard, Daniel Glen; Tretiak, Sergei

In this work, an extended Lagrangian framework for excited state molecular dynamics (XL-ESMD) using time-dependent self-consistent field theory is proposed. The formulation is a generalization of the extended Lagrangian formulations for ground state Born–Oppenheimer molecular dynamics [Phys. Rev. Lett. 2008 100, 123004]. The theory is implemented, demonstrated, and evaluated using a time-dependent semiempirical model, though it should be generally applicable to ab initio theory. The simulations show enhanced energy stability and a significantly reduced computational cost associated with the iterative solutions of both the ground state and the electronically excited states. Relaxed convergence criteria can therefore be used both formore » the self-consistent ground state optimization and for the iterative subspace diagonalization of the random phase approximation matrix used to calculate the excited state transitions. In conclusion, the XL-ESMD approach is expected to enable numerically efficient excited state molecular dynamics for such methods as time-dependent Hartree–Fock (TD-HF), Configuration Interactions Singles (CIS), and time-dependent density functional theory (TD-DFT).« less

Extended Lagrangian Excited State Molecular Dynamics.

PubMed

Bjorgaard, J A; Sheppard, D; Tretiak, S; Niklasson, A M N

2018-02-13

An extended Lagrangian framework for excited state molecular dynamics (XL-ESMD) using time-dependent self-consistent field theory is proposed. The formulation is a generalization of the extended Lagrangian formulations for ground state Born-Oppenheimer molecular dynamics [Phys. Rev. Lett. 2008 100, 123004]. The theory is implemented, demonstrated, and evaluated using a time-dependent semiempirical model, though it should be generally applicable to ab initio theory. The simulations show enhanced energy stability and a significantly reduced computational cost associated with the iterative solutions of both the ground state and the electronically excited states. Relaxed convergence criteria can therefore be used both for the self-consistent ground state optimization and for the iterative subspace diagonalization of the random phase approximation matrix used to calculate the excited state transitions. The XL-ESMD approach is expected to enable numerically efficient excited state molecular dynamics for such methods as time-dependent Hartree-Fock (TD-HF), Configuration Interactions Singles (CIS), and time-dependent density functional theory (TD-DFT).

Pump-probe photoelectron velocity-map imaging of autoionizing singly excited 4s{sup 1}4p{sup 6}np{sup 1}(n=7,8) and doubly excited 4s{sup 2}4p{sup 4}5s{sup 1}6p{sup 1} resonances in atomic krypton

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

Doughty, Benjamin; Haber, Louis H.; Leone, Stephen R.

2011-10-15

Pump-probe photoelectron velocity-map imaging, using 27-eV high-harmonic excitation and 786-nm ionization, is used to resolve overlapping autoionizing resonances in atomic krypton, obtaining two-photon photoelectron angular distributions (PADs) for singly and doubly excited states. Two features in the photoelectron spectrum are assigned to singly excited 4s{sup 1}4p{sup 6}np{sup 1} (n = 7,8) configurations and four features provide information about double excitation configurations. The anisotropy parameters for the singly excited 7p configuration are measured to be {beta}{sub 2} = 1.61 {+-} 0.06 and {beta}{sub 4} = 1.54 {+-} 0.16 while the 8p configuration gives {beta}{sub 2} = 1.23 {+-} 0.19 and {beta}{submore » 4} = 0.60 {+-} 0.15. These anisotropies most likely represent the sum of overlapping PADs from states of singlet and triplet spin multiplicities. Of the four bands corresponding to ionization of doubly excited states, two are assigned to 4s{sup 2}4p{sup 4}5s{sup 1}6p{sup 1} configurations that are probed to different J-split ion states. The two remaining doubly excited states are attributed to a previously observed, but unassigned, resonance in the vacuum-ultraviolet photoabsorption spectrum. The PADs from each of the double excitation states are also influenced by overlap from neighboring states that are not completely spectrally resolved. The anisotropies of the observed double excitation states are reported, anticipating future theoretical and experimental work to separate the overlapping PADs into the state resolved PADs. The results can be used to test theories of excited state ionization.« less

Innovative Design Systems: Where Are We, and Where Do We Go from Here

DTIC Science & Technology

1990-01-12

Description of a Tap U Figure 4- 5 : Causal Explanation of the Tap Function 12 Figre 4- 6 : The configuration space and qualitative 13 states of a tap Figure 4...Cunrniy, syntactic relaxations are most widely used. For example the constraint "Total Delay <- 5 hours" could be changed to: "Total delay <- 6 ...alternatives by way of ideas 5 . Incubation: Letting up, to invite illumination 6 . Synthesis: Putting the pieces together 7. Evaluation: Judging the

Lithium cluster anions: photoelectron spectroscopy and ab initio calculations.

PubMed

Alexandrova, Anastassia N; Boldyrev, Alexander I; Li, Xiang; Sarkas, Harry W; Hendricks, Jay H; Arnold, Susan T; Bowen, Kit H

2011-01-28

Structural and energetic properties of small, deceptively simple anionic clusters of lithium, Li(n)(-), n = 3-7, were determined using a combination of anion photoelectron spectroscopy and ab initio calculations. The most stable isomers of each of these anions, the ones most likely to contribute to the photoelectron spectra, were found using the gradient embedded genetic algorithm program. Subsequently, state-of-the-art ab initio techniques, including time-dependent density functional theory, coupled cluster, and multireference configurational interactions methods, were employed to interpret the experimental spectra.

Spectroscopic accuracy directly from quantum chemistry: application to ground and excited states of beryllium dimer.

PubMed

Sharma, Sandeep; Yanai, Takeshi; Booth, George H; Umrigar, C J; Chan, Garnet Kin-Lic

2014-03-14

We combine explicit correlation via the canonical transcorrelation approach with the density matrix renormalization group and initiator full configuration interaction quantum Monte Carlo methods to compute a near-exact beryllium dimer curve, without the use of composite methods. In particular, our direct density matrix renormalization group calculations produce a well-depth of D(e) = 931.2 cm(-1) which agrees very well with recent experimentally derived estimates D(e) = 929.7±2 cm(-1) [J. M. Merritt, V. E. Bondybey, and M. C. Heaven, Science 324, 1548 (2009)] and D(e) = 934.6 cm(-1) [K. Patkowski, V. Špirko, and K. Szalewicz, Science 326, 1382 (2009)], as well the best composite theoretical estimates, D(e) = 938±15 cm(-1) [K. Patkowski, R. Podeszwa, and K. Szalewicz, J. Phys. Chem. A 111, 12822 (2007)] and D(e) = 935.1±10 cm(-1) [J. Koput, Phys. Chem. Chem. Phys. 13, 20311 (2011)]. Our results suggest possible inaccuracies in the functional form of the potential used at shorter bond lengths to fit the experimental data [J. M. Merritt, V. E. Bondybey, and M. C. Heaven, Science 324, 1548 (2009)]. With the density matrix renormalization group we also compute near-exact vertical excitation energies at the equilibrium geometry. These provide non-trivial benchmarks for quantum chemical methods for excited states, and illustrate the surprisingly large error that remains for 1 ¹Σ(g)⁻ state with approximate multi-reference configuration interaction and equation-of-motion coupled cluster methods. Overall, we demonstrate that explicitly correlated density matrix renormalization group and initiator full configuration interaction quantum Monte Carlo methods allow us to fully converge to the basis set and correlation limit of the non-relativistic Schrödinger equation in small molecules.

A combined photoelectron spectroscopy and relativistic ab initio studies of the electronic structures of UFO and UFO(-).

PubMed

Roy, Soumendra K; Jian, Tian; Lopez, Gary V; Li, Wei-Li; Su, Jing; Bross, David H; Peterson, Kirk A; Wang, Lai-Sheng; Li, Jun

2016-02-28

The observation of the gaseous UFO(-) anion is reported, which is investigated using photoelectron spectroscopy and relativisitic ab initio calculations. Two strong photoelectron bands are observed at low binding energies due to electron detachment from the U-7sσ orbital. Numerous weak detachment bands are also observed due to the strongly correlated U-5f electrons. The electron affinity of UFO is measured to be 1.27(3) eV. High-level relativistic quantum chemical calculations have been carried out on the ground state and many low-lying excited states of UFO to help interpret the photoelectron spectra and understand the electronic structure of UFO. The ground state of UFO(-) is linear with an O-U-F structure and a (3)H4 spectral term derived from a U 7sσ(2)5fφ(1)5fδ(1) electron configuration, whereas the ground state of neutral UFO has a (4)H(7/2) spectral term with a U 7sσ(1)5fφ(1)5fδ(1) electron configuration. Strong electron correlation effects are found in both the anionic and neutral electronic configurations. In the UFO neutral, a high density of electronic states with strong configuration mixing is observed in most of the scalar relativistic and spin-orbit coupled states. The strong electron correlation, state mixing, and spin-orbit coupling of the electronic states make the excited states of UFO very challenging for accurate quantum chemical calculations.

A combined photoelectron spectroscopy and relativistic ab initio studies of the electronic structures of UFO and UFO-

NASA Astrophysics Data System (ADS)

Roy, Soumendra K.; Jian, Tian; Lopez, Gary V.; Li, Wei-Li; Su, Jing; Bross, David H.; Peterson, Kirk A.; Wang, Lai-Sheng; Li, Jun

2016-02-01

The observation of the gaseous UFO- anion is reported, which is investigated using photoelectron spectroscopy and relativisitic ab initio calculations. Two strong photoelectron bands are observed at low binding energies due to electron detachment from the U-7sσ orbital. Numerous weak detachment bands are also observed due to the strongly correlated U-5f electrons. The electron affinity of UFO is measured to be 1.27(3) eV. High-level relativistic quantum chemical calculations have been carried out on the ground state and many low-lying excited states of UFO to help interpret the photoelectron spectra and understand the electronic structure of UFO. The ground state of UFO- is linear with an O-U-F structure and a 3H4 spectral term derived from a U 7sσ25fφ15fδ1 electron configuration, whereas the ground state of neutral UFO has a 4H7/2 spectral term with a U 7sσ15fφ15fδ1 electron configuration. Strong electron correlation effects are found in both the anionic and neutral electronic configurations. In the UFO neutral, a high density of electronic states with strong configuration mixing is observed in most of the scalar relativistic and spin-orbit coupled states. The strong electron correlation, state mixing, and spin-orbit coupling of the electronic states make the excited states of UFO very challenging for accurate quantum chemical calculations.

Configurations and decay hindrances of high- K states in Hf 180

DOE PAGES

Tandel, S. K.; Chowdhury, P.; Kondev, F. G.; ...

2016-12-02

Multi-quasiparticle high-K states, several of which are isomeric, were observed in Hf-180 with the Gammasphere array. We determined the lifetimes in the ns-μs range using centroid-shift and decay measurements within a mu s coincidence time window. The configurations of high-K states involve two and four quasiparticles, with states up to K π = (18 -) established. High-K excitations are found to be progressively more favored with increasing excitation energy. The K quantum number is quite robust up to the highest spins observed, as evidenced by the large values of the reduced hindrance for isomeric decays. Furthermore, rotational bands built onmore » three high-K states are identified, and the measured branching ratios in these sequences enable the assignment of underlying configurations. Multi-quasiparticle calculations using the Lipkin-Nogami approach for pairing, with blocking included, reproduce the observed high-K energies quite well.« less

Configurations and decay hindrances of high-K states in 180Hf

NASA Astrophysics Data System (ADS)

Tandel, S. K.; Chowdhury, P.; Kondev, F. G.; Janssens, R. V. F.; Khoo, T. L.; Carpenter, M. P.; Lauritsen, T.; Lister, C. J.; Seweryniak, D.; Zhu, S.; Deacon, A.; Freeman, S. J.; Hammond, N. J.; Jones, G. D.; Moore, E. F.; Smith, J. F.

2016-12-01

Multi-quasiparticle high-K states, several of which are isomeric, were observed in 180Hf with the Gammasphere array. Lifetimes in the ns-μ s range were determined using centroid-shift and decay measurements within a μ s coincidence time window. The configurations of high-K states involve two and four quasiparticles, with states up to Kπ=(18-) established. High-K excitations are found to be progressively more favored with increasing excitation energy. The K quantum number is quite robust up to the highest spins observed, as evidenced by the large values of the reduced hindrance for isomeric decays. Rotational bands built on three high-K states are identified, and the measured branching ratios in these sequences enable the assignment of underlying configurations. Multi-quasiparticle calculations using the Lipkin-Nogami approach for pairing, with blocking included, reproduce the observed high-K energies quite well.

Hardware support for software controlled fast multiplexing of performance counters

DOEpatents

Salapura, Valentina; Wisniewski, Robert W

2013-10-01

Performance counters may be operable to collect one or more counts of one or more selected activities, and registers may be operable to store a set of performance counter configurations. A state machine may be operable to automatically select a register from the registers for reconfiguring the one or more performance counters in response to receiving a first signal. The state machine may be further operable to reconfigure the one or more performance counters based on a configuration specified in the selected register. The state machine yet further may be operable to copy data in selected one or more of the performance counters to a memory location, or to copy data from the memory location to the counters, in response to receiving a second signal. The state machine may be operable to store or restore the counter values and state machine configuration in response to a context switch event.

Hardware support for software controlled fast multiplexing of performance counters

DOEpatents

Salapura, Valentina; Wisniewski, Robert W.

2013-01-01

Performance counters may be operable to collect one or more counts of one or more selected activities, and registers may be operable to store a set of performance counter configurations. A state machine may be operable to automatically select a register from the registers for reconfiguring the one or more performance counters in response to receiving a first signal. The state machine may be further operable to reconfigure the one or more performance counters based on a configuration specified in the selected register. The state machine yet further may be operable to copy data in selected one or more of the performance counters to a memory location, or to copy data from the memory location to the counters, in response to receiving a second signal. The state machine may be operable to store or restore the counter values and state machine configuration in response to a context switch event.

Configurations and decay hindrances of high- K states in Hf 180

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

Tandel, S. K.; Chowdhury, P.; Kondev, F. G.

Multi-quasiparticle high-K states, several of which are isomeric, were observed in Hf-180 with the Gammasphere array. We determined the lifetimes in the ns-μs range using centroid-shift and decay measurements within a mu s coincidence time window. The configurations of high-K states involve two and four quasiparticles, with states up to K π = (18 -) established. High-K excitations are found to be progressively more favored with increasing excitation energy. The K quantum number is quite robust up to the highest spins observed, as evidenced by the large values of the reduced hindrance for isomeric decays. Furthermore, rotational bands built onmore » three high-K states are identified, and the measured branching ratios in these sequences enable the assignment of underlying configurations. Multi-quasiparticle calculations using the Lipkin-Nogami approach for pairing, with blocking included, reproduce the observed high-K energies quite well.« less

Method and system to estimate variables in an integrated gasification combined cycle (IGCC) plant

DOEpatents

Kumar, Aditya; Shi, Ruijie; Dokucu, Mustafa

2013-09-17

System and method to estimate variables in an integrated gasification combined cycle (IGCC) plant are provided. The system includes a sensor suite to measure respective plant input and output variables. An extended Kalman filter (EKF) receives sensed plant input variables and includes a dynamic model to generate a plurality of plant state estimates and a covariance matrix for the state estimates. A preemptive-constraining processor is configured to preemptively constrain the state estimates and covariance matrix to be free of constraint violations. A measurement-correction processor may be configured to correct constrained state estimates and a constrained covariance matrix based on processing of sensed plant output variables. The measurement-correction processor is coupled to update the dynamic model with corrected state estimates and a corrected covariance matrix. The updated dynamic model may be configured to estimate values for at least one plant variable not originally sensed by the sensor suite.

Conformational transition free energy profiles of an adsorbed, lattice model protein by multicanonical Monte Carlo simulation

NASA Astrophysics Data System (ADS)

Castells, Victoria; Van Tassel, Paul R.

2005-02-01

Proteins often undergo changes in internal conformation upon interacting with a surface. We investigate the thermodynamics of surface induced conformational change in a lattice model protein using a multicanonical Monte Carlo method. The protein is a linear heteropolymer of 27 segments (of types A and B) confined to a cubic lattice. The segmental order and nearest neighbor contact energies are chosen to yield, in the absence of an adsorbing surface, a unique 3×3×3 folded structure. The surface is a plane of sites interacting either equally with A and B segments (equal affinity surface) or more strongly with the A segments (A affinity surface). We use a multicanonical Monte Carlo algorithm, with configuration bias and jump walking moves, featuring an iteratively updated sampling function that converges to the reciprocal of the density of states 1/Ω(E), E being the potential energy. We find inflection points in the configurational entropy, S(E)=klnΩ(E), for all but a strongly adsorbing equal affinity surface, indicating the presence of free energy barriers to transition. When protein-surface interactions are weak, the free energy profiles F(E)=E-TS(E) qualitatively resemble those of a protein in the absence of a surface: a free energy barrier separates a folded, lowest energy state from globular, higher energy states. The surface acts in this case to stabilize the globular states relative to the folded state. When the protein surface interactions are stronger, the situation differs markedly: the folded state no longer occurs at the lowest energy and free energy barriers may be absent altogether.

United States Coast Guard Configuration Management Plan (CMP) for the Ports and Waterways Safety System (PAWSS) Project

DOT National Transportation Integrated Search

1997-01-01

Prepared ca. 1997. The Configuration Management Plan (CMP) provides configuration management instructions and guidance for the Vessel Traffic Service (VTS) system of the Ports and Waterways Safety System (PAWSS) project. The CMP describes in detail t...

Fuel injection system and method of operating the same for an engine

DOEpatents

Topinka, Jennifer Ann [Niskayuna, NY; DeLancey, James Peter [Corinth, NY; Primus, Roy James [Niskayuna, NY; Pintgen, Florian Peter [Niskayuna, NY

2011-02-15

A fuel injector is coupled to an engine. The fuel injector includes an injection opening configured to vary in cross-section between a open state and a fully closed state. The fuel injector is configured to provide a plurality of discrete commanded fuel injections into an engine cylinder by modulating the size of the injection opening without completely closing the opening to the fully closed state.

Breakdown in the temporal and spatial organization of spontaneous brain activity during general anesthesia.

PubMed

Zhang, Jianfeng; Huang, Zirui; Chen, Yali; Zhang, Jun; Ghinda, Diana; Nikolova, Yuliya; Wu, Jinsong; Xu, Jianghui; Bai, Wenjie; Mao, Ying; Yang, Zhong; Duncan, Niall; Qin, Pengmin; Wang, Hao; Chen, Bing; Weng, Xuchu; Northoff, Georg

2018-05-01

Which temporal features that can characterize different brain states (i.e., consciousness or unconsciousness) is a fundamental question in the neuroscience of consciousness. Using resting-state functional magnetic resonance imaging (rs-fMRI), we investigated the spatial patterns of two temporal features: the long-range temporal correlations (LRTCs), measured by power-law exponent (PLE), and temporal variability, measured by standard deviation (SD) during wakefulness and anesthetic-induced unconsciousness. We found that both PLE and SD showed global reductions across the whole brain during anesthetic state comparing to wakefulness. Importantly, the relationship between PLE and SD was altered in anesthetic state, in terms of a spatial "decoupling." This decoupling was mainly driven by a spatial pattern alteration of the PLE, rather than the SD, in the anesthetic state. Our results suggest differential physiological grounds of PLE and SD and highlight the functional importance of the topographical organization of LRTCs in maintaining an optimal spatiotemporal configuration of the neural dynamics during normal level of consciousness. The central role of the spatial distribution of LRTCs, reflecting temporo-spatial nestedness, may support the recently introduced temporo-spatial theory of consciousness (TTC). © 2018 Wiley Periodicals, Inc.

Methods and Apparatus for Deployable Swirl Vanes

NASA Technical Reports Server (NTRS)

Shah, Parthiv N. (Inventor)

2017-01-01

An aircraft control structure for drag management includes a nozzle structure configured to exhaust a swirling fluid stream. A plurality of swirl vanes are positioned within the nozzle structure, and an actuation subsystem is configured to cause the plurality of swirl vanes to move from a deployed state to a non-deployed state. In the non-deployed state, the plurality of swirl vanes are substantially flush with the inner surface of the nozzle structure. In the deployed state, the plurality of swirl vanes produce the swirling fluid stream.

Linear entropy and collapse–revival phenomenon for a general formalism N-type four-level atom interacting with a single-mode field

NASA Astrophysics Data System (ADS)

Eied, A. A.

2018-05-01

In this paper, the linear entropy and collapse-revival phenomenon through the relation (< {\\hat{a}}+{\\hat{a}} > -{\\bar{n}}) in a system of N-configuration four-level atom interacting with a single-mode field with additional forms of nonlinearities of both the field and the intensity-dependent atom-field coupling functional are investigated. A factorization of the initial density operator is assumed, considering the field to be initially in a squeezed coherent states and the atom initially in its most upper excited state. The dynamical behavior of the linear entropy and the time evolution of (< {\\hat{a}}+ {\\hat{a}} > -{\\bar{n}}) are analyzed. In particular, the effects of the mean photon number, detuning, Kerr-like medium and the intensity-dependent coupling functional on the entropy and the evolution of (< {\\hat{a}}+ {\\hat{a}} > -{\\bar{n}}) are examined.

ELECTRONIC STRUCTURE FOR THE GROUND STATE OF T1H FROM RELATIVISTIC MULTICONFIGURATION SCF CALCULATIONS

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

Christiansen, P.A.; Pitzer, K.S.

The dissociation curve for the ground state of TlH was computed using a relativistic {omega}-{omega} coupling formalism. The relativistic effects represented by the Dirac equation were introduced using effective potentials generated from atomic Dirac-Fock wave functions using a generalization of the improved effective potential formulation of Christiansen, Lee, and Pitzer. The multiconfiguration SCF treatment used is a generalization of the two-component molecular spinor formalism of Lee, Ermler, and Pitzer. Using a five configuration wave function we were able to obtain approximately 85% of the experimental dissociation energy. Our computations indicate that the bond is principally sigma in form, despite themore » large spin-orbit splitting in atomic thallium. Furthermore the bond appears to be slightly ionic (Tl{sup +}H{sup -}) with about 0.3 extra electron charge on the hydrogen.« less

Electronic structure for the ground state of TlH from relativistic multiconfiguration SCF calculations

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

Christiansen, P.A.; Pitzer, K.S.

The dissociation curve for the ground state of TlH was computed using a relativistic ..omega..--..omega.. coupling formalism. The relativistic effects represented by the Dirac equation were introduced using effective potentials generated from atomic Dirac--Fock wave functions using a generalization of the improved effective potential formulation of Christiansen, Lee, and Pitzer. The multiconfiguration SCF treatment used is a generalization of the two-component molecular spinor formalism of Lee, Ermler, and Pitzer. Using a five configuration wave function we were able to obtain approximately 85% of the experimental dissociation energy. Our computations indicate that the bond is principally sigma in form, despite themore » large spin--orbit splitting in atomic thallium. Furthermore the bond appears to be slightly ionic (Tl/sup +/H/sup -/) with about 0.3 extra electron charge on the hydrogen.« less

The multifacet graphically contracted function method. I. Formulation and implementation

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

Shepard, Ron; Brozell, Scott R.; Gidofalvi, Gergely

2014-08-14

The basic formulation for the multifacet generalization of the graphically contracted function (MFGCF) electronic structure method is presented. The analysis includes the discussion of linear dependency and redundancy of the arc factor parameters, the computation of reduced density matrices, Hamiltonian matrix construction, spin-density matrix construction, the computation of optimization gradients for single-state and state-averaged calculations, graphical wave function analysis, and the efficient computation of configuration state function and Slater determinant expansion coefficients. Timings are given for Hamiltonian matrix element and analytic optimization gradient computations for a range of model problems for full-CI Shavitt graphs, and it is observed that bothmore » the energy and the gradient computation scale as O(N{sup 2}n{sup 4}) for N electrons and n orbitals. The important arithmetic operations are within dense matrix-matrix product computational kernels, resulting in a computationally efficient procedure. An initial implementation of the method is used to present applications to several challenging chemical systems, including N{sub 2} dissociation, cubic H{sub 8} dissociation, the symmetric dissociation of H{sub 2}O, and the insertion of Be into H{sub 2}. The results are compared to the exact full-CI values and also to those of the previous single-facet GCF expansion form.« less

Pulse Generator

NASA Technical Reports Server (NTRS)

Greer, Lawrence (Inventor)

2017-01-01

An apparatus and a computer-implemented method for generating pulses synchronized to a rising edge of a tachometer signal from rotating machinery are disclosed. For example, in one embodiment, a pulse state machine may be configured to generate a plurality of pulses, and a period state machine may be configured to determine a period for each of the plurality of pulses.

Breakdown of separability due to confinement

NASA Astrophysics Data System (ADS)

Man'ko, V. I.; Markovich, L. A.; Messina, A.

2017-12-01

A simple system of two particles in a bidimensional configurational space S is studied. The possibility of breaking in S the time-independent Schrodinger equation of the system into two separated one-dimensional one-body Schrodinger equations is assumed. In this paper, we focus on how the latter property is countered by imposing such boundary conditions as confinement to a limited region of S and/or restrictions on the joint coordinate probability density stemming from the sign-invariance condition of the relative coordinate (an impenetrability condition). Our investigation demonstrates the reducibility of the problem under scrutiny into that of a single particle living in a limited domain of its bidimensional configurational space. These general ideas are illustrated introducing the coordinates Xc and x of the center of mass of two particles and of the associated relative motion, respectively. The effects of the confinement and the impenetrability are then analyzed by studying with the help of an appropriate Green's function and the time evolution of the covariance of Xc and x. Moreover, to calculate the state of a single particle constrained within a square, a rhombus, a triangle and a rectangle, the Green's function expression in terms of Jacobi θ3-function is applied. All the results are illustrated by examples.

Configuration and Data Management Process and the System Safety Professional

NASA Technical Reports Server (NTRS)

Shivers, Charles Herbert; Parker, Nelson C. (Technical Monitor)

2001-01-01

This article presents a discussion of the configuration management (CM) and the Data Management (DM) functions and provides a perspective of the importance of configuration and data management processes to the success of system safety activities. The article addresses the basic requirements of configuration and data management generally based on NASA configuration and data management policies and practices, although the concepts are likely to represent processes of any public or private organization's well-designed configuration and data management program.

Valency configuration of transition metal impurities in ZnO

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

Petit, Leon; Schulthess, Thomas C; Svane, Axel

2006-01-01

We use the self-interaction corrected local spin-density approximation to investigate the ground state valency configuration of transition metal (TM=Mn, Co) impurities in n- and p-type ZnO. We find that in pure Zn{sub 1-x}TM{sub x}O, the localized TM{sup 2+} configuration is energetically favored over the itinerant d-electron configuration of the local spin density (LSD) picture. Our calculations indicate furthermore that the (+/0) donor level is situated in the ZnO gap. Consequently, for n-type conditions, with the Fermi energy {epsilon}F close to the conduction band minimum, TM remains in the 2+ charge state, while for p-type conditions, with {epsilon}F close to themore » valence band maximum, the 3+ charge state is energetically preferred. In the latter scenario, modeled here by co-doping with N, the additional delocalized d-electron charge transfers into the entire states at the top of the valence band, and hole carriers will only exist, if the N concentration exceeds the TM impurity concentration.« less

High-Efficiency Power Module

NASA Technical Reports Server (NTRS)

Simons, Rainee N (Inventor); Wintucky, Edwin G (Inventor)

2013-01-01

One or more embodiments of the present invention pertain to an all solid-state microwave power module. The module includes a plurality of solid-state amplifiers configured to amplify a signal using a low power stage, a medium power stage, and a high power stage. The module also includes a power conditioner configured to activate a voltage sequencer (e.g., bias controller) when power is received from a power source. The voltage sequencer is configured to sequentially apply voltage to a gate of each amplifier and sequentially apply voltage to a drain of each amplifier.

High-Efficiency Power Module

NASA Technical Reports Server (NTRS)

Simons, Rainee N. (Inventor); Wintucky, Edwin G. (Inventor)

2015-01-01

One or more embodiments of the present invention pertain to an all solid-state microwave power module. The module includes a plurality of solid-state amplifiers configured to amplify a signal using a low power stage, a medium power stage, and a high power stage. The module also includes a power conditioner configured to activate a voltage sequencer (e.g., bias controller) when power is received from a power source. The voltage sequencer is configured to sequentially apply voltage to a gate of each amplifier and sequentially apply voltage to a drain of each amplifier.

A network architecture for International Business Satellite communications

NASA Astrophysics Data System (ADS)

Takahata, Fumio; Nohara, Mitsuo; Takeuchi, Yoshio

Demand Assignment (DA) control is expected to be introduced in the International Business Satellte communications (IBS) network in order to cope with a growing international business traffic. The paper discusses the DA/IBS network from the viewpoints of network configuration, satellite channel configuration and DA control. The network configuration proposed here consists of one Central Station with network management function and several Network Coordination Stations with user management function. A satellite channel configuration is also presented along with a tradeoff study on transmission bit rate, high power amplifier output power requirement, and service quality. The DA control flow and protocol based on CCITT Signalling System No. 7 are also proposed.

Quadrupole-octupole coupled states in 112Cd populated in the 111Cd(d ⃗,p ) reaction

NASA Astrophysics Data System (ADS)

Jamieson, D. S.; Garrett, P. E.; Bildstein, V.; Demand, G. A.; Finlay, P.; Green, K. L.; Leach, K. G.; Phillips, A. A.; Sumithrarachchi, C. S.; Svensson, C. E.; Triambak, S.; Ball, G. C.; Faestermann, T.; Hertenberger, R.; Wirth, H.-F.

2014-11-01

States in 112Cd have been studied with the 111Cd(d ⃗,p ) 12Cd reaction using 22 MeV polarized deuterons. The protons from the reaction were momentum analyzed with a Q3D magnetic spectrograph, and spectra have been recorded with a position-sensitive detector located on the focal plane. Angular distributions of cross sections and analyzing powers have been constructed for the low-lying negative-parity states observed, including the 3-,4-, and 5- members of the previously assigned quadrupole-octupole quintuplet. The 5- member at 2373-keV possess the second largest spectroscopic strength observed, and is reassigned as having the s1/2⊗h11/2 two-quasineutron configuration as the dominate component of its wave function.

Steady-State Dynamic Behavior of a Flexible Rotor With Auxiliary Support From a Clearance Bearing

NASA Technical Reports Server (NTRS)

Xie, Huajun; Flowers, George T.; Feng, Li; Lawrence, Charles T.

1996-01-01

This paper investigates the steady-state responses of a rotor system supported by auxiliary bearings in which there is a clearance between the rotor and the inner race of the bearing. A simulation model based upon the rotor of a production jet engine is developed and its steady-state behavior is explored over a wide range of operating conditions for various parametric configurations. Specifically, the influence of rotor imbalance, clearance, support stiffness and damping is studied. Bifurcation diagrams are used as a tool to examine the dynamic behavior of this system as a function of the afore mentioned parameters. The harmonic balance method is also employed for synchronous response cases. The observed dynamical responses is discussed and some insights into the behavior of such systems are presented.

Energy, fine structure, hyperfine structure, and radiative transition rates of the high-lying multi-excited states for B-like neon

NASA Astrophysics Data System (ADS)

Zhang, Chun Mei; Chen, Chao; Sun, Yan; Gou, Bing Cong; Shao, Bin

2015-04-01

The Rayleigh-Ritz variational method with multiconfiguration interaction wave functions is used to obtain the energies of high-lying multi-excited quartet states 1 s 22 s2 pnl and 1 s 22 p 2 nl 4Pe,o ( n ≥ 2) in B-like neon, including the mass polarization and relativistic corrections. The fine structure and hyperfine structure of the excited quartet states for this system are investigated. Configuration structures of the high-lying multi-excited series are further identified by relativistic corrections and fine structure splittings. The transition rates and wavelengths are also calculated. Calculated wavelengths include the quantum electrodynamic effects. The results are compared with other theoretical and experimental data in the literature.

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

Vogel, Thomas; Perez, Danny

We recently introduced a novel replica-exchange scheme in which an individual replica can sample from states encountered by other replicas at any previous time by way of a global configuration database, enabling the fast propagation of relevant states through the whole ensemble of replicas. This mechanism depends on the knowledge of global thermodynamic functions which are measured during the simulation and not coupled to the heat bath temperatures driving the individual simulations. Therefore, this setup also allows for a continuous adaptation of the temperature set. In this paper, we will review the new scheme and demonstrate its capability. Furthermore, themore » method is particularly useful for the fast and reliable estimation of the microcanonical temperature T(U) or, equivalently, of the density of states g(U) over a wide range of energies.« less

Collective Yu-Shiba-Rusinov states in magnetic clusters at superconducting surfaces

NASA Astrophysics Data System (ADS)

Körber, Simon; Trauzettel, Björn; Kashuba, Oleksiy

2018-05-01

We study the properties of collective Yu-Shiba-Rusinov (YSR) states generated by multiple magnetic adatoms (clusters) placed on the surface of a superconductor. For magnetic clusters with equal distances between their constituents, we demonstrate the formation of effectively spin-unpolarized YSR states with subgap energies independent of the spin configuration of the magnetic impurities. We solve the problem analytically for arbitrary spin structure and analyze both spin-polarized (dispersive energy levels) and spin-unpolarized (pinned energy levels) solutions. While the energies of the spin-polarized solutions can be characterized solely by the net magnetic moment of the cluster, the wave functions of the spin-unpolarized solutions effectively decouple from it. This decoupling makes them stable against thermal fluctuation and detectable in scanning tunneling microscopy experiments.

Phenomenology of nonperturbative charm in the nucleon

DOE PAGES

Hobbs, T. J.; Londergan, J. T.; Melnitchouk, W.

2014-04-02

We perform a comprehensive analysis of the role of nonperturbative (or intrinsic) charm in the nucleon, generated through Fock state expansions of the nucleon wave function involving five-quark virtual states represented by charmed mesons and baryons. We consider contributions from a variety of charmed meson-baryon states and find surprisingly dominant effects from the D¯ *0 Λ c + configuration. We pay particular attention to the existence and persistence of high-x structure for intrinsic charm, and the x dependence of the c-c¯ asymmetry predicted in meson-baryon models. We discuss how studies of charmed baryons and mesons in hadronic reactions can bemore » used to constrain models, and outline future measurements that could further illuminate the intrinsic charm component of the nucleon.« less

Ab-initio calculations of the Ruddlesden Popper phases CaMnO3, CaO(CaMnO3) and CaO(CaMnO3)2

NASA Astrophysics Data System (ADS)

Cardoso, C.; Borges, R. P.; Gasche, T.; Godinho, M.

2008-01-01

The present work reports ab-initio density functional theory calculations for the Ruddlesden-Popper phase CaO(CaMnO3)n compounds. In order to study the evolution of the properties with the number of perovskite layers, a detailed analysis of the densities of states calculated for each compound and for several magnetic configurations was performed. The effect of distortions of the crystal structure on the magnetic ground state is also analysed and the exchange constants and transition temperatures are calculated for the three compounds using a mean field model. The calculated magnetic ground state structures and magnetic moments are in good agreement with experimental results and previous calculations.

Exploring optimal topology of thermal cloaks by CMA-ES

NASA Astrophysics Data System (ADS)

Fujii, Garuda; Akimoto, Youhei; Takahashi, Masayuki

2018-02-01

This paper presents topology optimization for thermal cloaks expressed by level-set functions and explored using the covariance matrix adaptation evolution strategy (CMA-ES). Designed optimal configurations provide superior performances in thermal cloaks for the steady-state thermal conduction and succeed in realizing thermal invisibility, despite the structures being simply composed of iron and aluminum and without inhomogeneities caused by employing metamaterials. To design thermal cloaks, a prescribed objective function is used to evaluate the difference between the temperature field controlled by a thermal cloak and when no thermal insulator is present. The CMA-ES involves searches for optimal sets of level-set functions as design variables that minimize a regularized fitness involving a perimeter constraint. Through topology optimization subject to structural symmetries about four axes, we obtain a concept design of a thermal cloak that functions in an isotropic heat flux.

Short-range density functional correlation within the restricted active space CI method

NASA Astrophysics Data System (ADS)

Casanova, David

2018-03-01

In the present work, I introduce a hybrid wave function-density functional theory electronic structure method based on the range separation of the electron-electron Coulomb operator in order to recover dynamic electron correlations missed in the restricted active space configuration interaction (RASCI) methodology. The working equations and the computational algorithm for the implementation of the new approach, i.e., RAS-srDFT, are presented, and the method is tested in the calculation of excitation energies of organic molecules. The good performance of the RASCI wave function in combination with different short-range exchange-correlation functionals in the computation of relative energies represents a quantitative improvement with respect to the RASCI results and paves the path for the development of RAS-srDFT as a promising scheme in the computation of the ground and excited states where nondynamic and dynamic electron correlations are important.

Structural propensities and entropy effects in peptide helix-coil transitions

NASA Astrophysics Data System (ADS)

Chemmama, Ilan E.; Pelea, Adam Colt; Bhandari, Yuba R.; Chapagain, Prem P.; Gerstman, Bernard S.

2012-09-01

The helix-coil transition in peptides is a critical structural transition leading to functioning proteins. Peptide chains have a large number of possible configurations that must be accounted for in statistical mechanical investigations. Using hydrogen bond and local helix propensity interaction terms, we develop a method for obtaining and incorporating the degeneracy factor that allows the exact calculation of the partition function for a peptide as a function of chain length. The partition function is used in calculations for engineered peptide chains of various lengths that allow comparison with a variety of different types of experimentally measured quantities, such as fraction of helicity as a function of both temperature and chain length, heat capacity, and denaturation studies. When experimental sensitivity in helicity measurements is properly accounted for in the calculations, the calculated curves fit well with the experimental curves. We determine values of interaction energies for comparison with known biochemical interactions, as well as quantify the difference in the number of configurations available to an amino acid in a random coil configuration compared to a helical configuration.

Non-Stationarity in the “Resting Brain’s” Modular Architecture

PubMed Central

Jones, David T.; Vemuri, Prashanthi; Murphy, Matthew C.; Gunter, Jeffrey L.; Senjem, Matthew L.; Machulda, Mary M.; Przybelski, Scott A.; Gregg, Brian E.; Kantarci, Kejal; Knopman, David S.; Boeve, Bradley F.; Petersen, Ronald C.; Jack, Clifford R.

2012-01-01

Task-free functional magnetic resonance imaging (TF-fMRI) has great potential for advancing the understanding and treatment of neurologic illness. However, as with all measures of neural activity, variability is a hallmark of intrinsic connectivity networks (ICNs) identified by TF-fMRI. This variability has hampered efforts to define a robust metric of connectivity suitable as a biomarker for neurologic illness. We hypothesized that some of this variability rather than representing noise in the measurement process, is related to a fundamental feature of connectivity within ICNs, which is their non-stationary nature. To test this hypothesis, we used a large (n = 892) population-based sample of older subjects to construct a well characterized atlas of 68 functional regions, which were categorized based on independent component analysis network of origin, anatomical locations, and a functional meta-analysis. These regions were then used to construct dynamic graphical representations of brain connectivity within a sliding time window for each subject. This allowed us to demonstrate the non-stationary nature of the brain’s modular organization and assign each region to a “meta-modular” group. Using this grouping, we then compared dwell time in strong sub-network configurations of the default mode network (DMN) between 28 subjects with Alzheimer’s dementia and 56 cognitively normal elderly subjects matched 1∶2 on age, gender, and education. We found that differences in connectivity we and others have previously observed in Alzheimer’s disease can be explained by differences in dwell time in DMN sub-network configurations, rather than steady state connectivity magnitude. DMN dwell time in specific modular configurations may also underlie the TF-fMRI findings that have been described in mild cognitive impairment and cognitively normal subjects who are at risk for Alzheimer’s dementia. PMID:22761880

Stimulus Configuration, Classical Conditioning, and Hippocampal Function.

ERIC Educational Resources Information Center

Schmajuk, Nestor A.; DiCarlo, James J.

1991-01-01

The participation of the hippocampus in classical conditioning is described in terms of a multilayer network portraying stimulus configuration. A model of hippocampal function is presented, and computer simulations are used to study neural activity in the various brain areas mapped according to the model. (SLD)

Approximate analytical solutions in the analysis of elastic structures of complex geometry

NASA Astrophysics Data System (ADS)

Goloskokov, Dmitriy P.; Matrosov, Alexander V.

2018-05-01

A method of analytical decomposition for analysis plane structures of a complex configuration is presented. For each part of the structure in the form of a rectangle all the components of the stress-strain state are constructed by the superposition method. The method is based on two solutions derived in the form of trigonometric series with unknown coefficients using the method of initial functions. The coefficients are determined from the system of linear algebraic equations obtained while satisfying the boundary conditions and the conditions for joining the structure parts. The components of the stress-strain state of a bent plate with holes are calculated using the analytical decomposition method.

Spin-polarized electron current from carbon-doped open armchair boron nitride nanotubes: Implication for nano-spintronic devices

NASA Astrophysics Data System (ADS)

Zhou, Gang; Duan, Wenhui

2007-03-01

Spin-polarized density functional calculations show that the substitutional doping of carbon (C) atom at the mouth changes the atomic and spin configurations of open armchair boron nitride nanotubes (BNNTs). The occupied/unoccupied deep gap states are observed with the significant spin-splitting. The structures and spin-polarized properties are basically stable under the considerable electric field, which is important for practical applications. The magnetization mechanism is attributed to the interactions of s, p states between the C and its neighboring B or N atoms. Ultimately, advantageous geometrical and electronic effects mean that C-doped open armchair BNNTs would have promising applications in nano-spintronic devices.

Independent polarisation control of multiple optical traps

PubMed Central

Preece, Daryl; Keen, Stephen; Botvinick, Elliot; Bowman, Richard; Padgett, Miles; Leach, Jonathan

2009-01-01

We present a system which uses a single spatial light modulator to control the spin angular momentum of multiple optical traps. These traps may be independently controlled both in terms of spatial location and in terms of their spin angular momentum content. The system relies on a spatial light modulator used in a “split-screen” configuration to generate beams of orthogonal polarisation states which are subsequently combined at a polarising beam splitter. Defining the phase difference between the beams with the spatial light modulator enables control of the polarisation state of the light. We demonstrate the functionality of the system by controlling the rotation and orientation of birefringent vaterite crystals within holographic optical tweezers. PMID:18825226

Theoretical study of the dipole moments of selected alkaline-earth halides

NASA Technical Reports Server (NTRS)

Langhoff, S. R.; Bauschlicher, C. W., Jr.; Partridge, H.; Ahlrichs, R.

1986-01-01

Ab initio calculations at the self-consistent-field (SCF), singles-plus-doubles configuration-interaction (SDCI), and coupled-pair functional (CPF) level, are reported for the dipole moments and dipole derivatives of the X2Sigma(+) ground states of BeF, BeCl, MgF, MgCl, CaF, CaCl, and SrF. For comparison, analogous calculations are performed for the X1Sigma(+) state of KCl. The CPF results are found to be in remarkably better agreement with experiment than are the SCF and SDCI results. Apparently higher excitations are required to properly describe the radial extent along the bond axis of the remaining valence electron on the alkaline-earth metal.

Crafting ferromagnetism in Mn-doped MgO surfaces with p-type defects

PubMed Central

Panigrahi, Puspamitra; Araujo, C Moyses; Hussen, Tanveer; Ahuja, Rajeev

2014-01-01

We have employed first-principles calculations based on density functional theory (DFT) to investigate the underlying physics of unusual magnetism in Mn-doped MgO surface. We have studied two distinct scenarios. In the first one, two Mn atoms are substitutionally added to the surface, occupying the Mg sites. Both are stabilized in the Mn valence state carrying a local moment of 4.3 having a high-spin configuration. The magnetic interaction between the local moments display a very short-ranged characteristic, decaying very quickly with distance, and having antiferromagnetic ordering lower in energy. The energetics analysis also indicates that the Mn ions prefer to stay close to each other with an oxygen atom bridging the local interaction. In the second scenario, we started exploring the effect of native defects on the magnetism by crafting both Mg and O vacancies, which are p- and n-type defects, respectively. It is found that the electrons and holes affect the magnetic interaction between Mn ions in a totally different manner. The n-type defect leads to very similar magnetism, with the AFM configuration being energetically preferred. However, in the presence of Mg vacancy, the situation is quite different. The Mn atoms are further oxidized, giving rise to mixed Mn(d) ionic states. As a consequence, the Mn atoms couple ferromagnetically, when placed in the close configuration, and the obtained electronic structure is coherent with the double-exchange type of magnetic interaction. To guarantee the robustness of our results, we have benchmarked our calculations with three distinct theory levels, namely DFT-GGA, DFT-GGA+U and DFT-hybrid functionals. On the surface, the Mg vacancy displays lower formation energy occurring at higher concentrations. Therefore, our model systems can be the basis to explain a number of controversial results regarding transition metal doped oxides. PMID:27877684

Lithium-Ion Battery Failure: Effects of State of Charge and Packing Configuration

DTIC Science & Technology

2016-08-22

Naval Research Laboratory Washington, DC 20375-5320 NRL/MR/6180--16-9689 Lithium - Ion Battery Failure: Effects of State of Charge and Packing...PAGES 17. LIMITATION OF ABSTRACT Lithium - Ion Battery Failure: Effects of State of Charge and Packing Configuration Neil S. Spinner,* Katherine M. Hinnant...Steven G. Tuttle (202) 404-3419 Lithium - ion battery safety remains a significant concern, as battery failure leads to ejection of hazardous materials

Electronic excited states and relaxation dynamics in polymer heterojunction systems

NASA Astrophysics Data System (ADS)

Ramon, John Glenn Santos

The potential for using conducting polymers as the active material in optoelectronic devices has come to fruition in the past few years. Understanding the fundamental photophysics behind their operations points to the significant role played by the polymer interface in their performance. Current device architectures involve the use of bulk heterojunctions which intimately blend the donor and acceptor polymers to significantly increase not only their interfacial surface area but also the probability of exciton formation within the vicinity of the interface. In this dissertation, we detail the role played by the interface on the behavior and performance of bulk heterojunction systems. First, we explore the relation between the exciton binding energy to the band offset in determining device characteristics. As a general rule, when the exciton binding energy is greater than the band offset, the exciton remains the lowest energy excited state leading to efficient light-emitting properties. On the other hand, if the offset is greater than the binding energy, charge separation becomes favorable leading to better photovoltaic behavior. Here, we use a Wannier function, configuration interaction based approach to examine the essential excited states and predict the vibronic absorption and emission spectra of the PPV/BBL, TFB/F8BT and PFB/F8BT heterojunctions. Our results underscore the role of vibrational relaxation in the formation of charge-transfer states following photoexcitation. In addition, we look at the relaxation dynamics that occur upon photoexcitation. For this, we adopt the Marcus-Hush semiclassical method to account for lattice reorganization in the calculation of the interconversion rates in TFB/F8BT and PFB/F8BT. We find that, while a tightly bound charge-transfer state (exciplex) remains the lowest excited state, a regeneration pathway to the optically active lowest excitonic state in TFB/F8BT is possible via thermal repopulation from the exciplex. Finally, we examine the effect of the nanoscale interfacial morphology and solvation on the electronic excited states of TFB/F8BT. Here, we employ time-dependent density functional theory (TD-DFT) to investigate the relevant excited states of two stacking configurations. We show that the calculated states agree with the excited states responsible for the experimentally observed emission peaks and that these states are blue shifted relative to those of the isolated chain. Furthermore, slight lateral shifts in the stacking orientation not only shift the excited state energies; more importantly, they alter the nature of these states altogether. Lastly, we see that solvation greatly stabilizes the charge-transfer states.

Integrated tools for control-system analysis

NASA Technical Reports Server (NTRS)

Ostroff, Aaron J.; Proffitt, Melissa S.; Clark, David R.

1989-01-01

The basic functions embedded within a user friendly software package (MATRIXx) are used to provide a high level systems approach to the analysis of linear control systems. Various control system analysis configurations are assembled automatically to minimize the amount of work by the user. Interactive decision making is incorporated via menu options and at selected points, such as in the plotting section, by inputting data. There are five evaluations such as the singular value robustness test, singular value loop transfer frequency response, Bode frequency response, steady-state covariance analysis, and closed-loop eigenvalues. Another section describes time response simulations. A time response for random white noise disturbance is available. The configurations and key equations used for each type of analysis, the restrictions that apply, the type of data required, and an example problem are described. One approach for integrating the design and analysis tools is also presented.

A hybrid nanomemristor/transistor logic circuit capable of self-programming

PubMed Central

Borghetti, Julien; Li, Zhiyong; Straznicky, Joseph; Li, Xuema; Ohlberg, Douglas A. A.; Wu, Wei; Stewart, Duncan R.; Williams, R. Stanley

2009-01-01

Memristor crossbars were fabricated at 40 nm half-pitch, using nanoimprint lithography on the same substrate with Si metal-oxide-semiconductor field effect transistor (MOS FET) arrays to form fully integrated hybrid memory resistor (memristor)/transistor circuits. The digitally configured memristor crossbars were used to perform logic functions, to serve as a routing fabric for interconnecting the FETs and as the target for storing information. As an illustrative demonstration, the compound Boolean logic operation (A AND B) OR (C AND D) was performed with kilohertz frequency inputs, using resistor-based logic in a memristor crossbar with FET inverter/amplifier outputs. By routing the output signal of a logic operation back onto a target memristor inside the array, the crossbar was conditionally configured by setting the state of a nonvolatile switch. Such conditional programming illuminates the way for a variety of self-programmed logic arrays, and for electronic synaptic computing. PMID:19171903

A hybrid nanomemristor/transistor logic circuit capable of self-programming.

PubMed

Borghetti, Julien; Li, Zhiyong; Straznicky, Joseph; Li, Xuema; Ohlberg, Douglas A A; Wu, Wei; Stewart, Duncan R; Williams, R Stanley

2009-02-10

Memristor crossbars were fabricated at 40 nm half-pitch, using nanoimprint lithography on the same substrate with Si metal-oxide-semiconductor field effect transistor (MOS FET) arrays to form fully integrated hybrid memory resistor (memristor)/transistor circuits. The digitally configured memristor crossbars were used to perform logic functions, to serve as a routing fabric for interconnecting the FETs and as the target for storing information. As an illustrative demonstration, the compound Boolean logic operation (A AND B) OR (C AND D) was performed with kilohertz frequency inputs, using resistor-based logic in a memristor crossbar with FET inverter/amplifier outputs. By routing the output signal of a logic operation back onto a target memristor inside the array, the crossbar was conditionally configured by setting the state of a nonvolatile switch. Such conditional programming illuminates the way for a variety of self-programmed logic arrays, and for electronic synaptic computing.

Identifying the Assembly Configuration and Fluorescence Spectra of Nanoscale Zinc-Tetraphenylporphyrin Aggregates with Scanning Tunneling Microscopy

PubMed Central

Zhang, Xiao-Lei; Jiang, Jian-Wei; Liu, Yi-Ting; Lou, Shi-Tao; Gao, Chun-Lei; Jin, Qing-Yuan

2016-01-01

ZnTPP (Zinc-Tetraphenylporphyrin) is one of the most common nanostructured materials, having high stability and excellent optoelectronic properties. In this paper, the fluorescence features of self-assembled ZnTPP monomers and aggregates on Au(111) surface are investigated in detail on the nanometer scale with scanning tunneling microscopy (STM). The formation of ZnTPP dimers is found in thick layers of a layer-by-layer molecular assembly on Au substrate with its specific molecular arrangement well characterized. Tip-induced luminescence shows a red shift from tilted dimers comparing with the behavior from monomers, which can be attributed to the change of vibrational states due to the intermolecular interaction and the increasing dielectric effect. The nanoscale configuration dependence of electroluminescence is demonstrated to provide a powerful tool aiding the design of functional molecular photoelectric devices. PMID:26948654

Benchmarking Atomic Data for Astrophysics: Be-like Ions between B II and Ne VII

NASA Astrophysics Data System (ADS)

Wang, Kai; Chen, Zhan Bin; Zhang, Chun Yu; Si, Ran; Jönsson, Per; Hartman, Henrik; Gu, Ming Feng; Chen, Chong Yang; Yan, Jun

2018-02-01

Large-scale self-consistent multiconfiguration Dirac–Hartree–Fock and relativistic configuration interaction calculations are reported for the n≤slant 6 levels in Be-like ions from B II to Ne VII. Effects from electron correlation are taken into account by means of large expansions in terms of a basis of configuration state functions, and a complete and accurate data set of excitation energies; lifetimes; wavelengths; electric dipole, magnetic dipole, electric quadrupole, and magnetic quadrupole line strengths; transition rates; and oscillator strengths for these levels is provided for each ion. Comparisons are made with available experimental and theoretical results. The uncertainty of excitation energies is assessed to be 0.01% on average, which makes it possible to find and rule out misidentifications and aid new line identifications involving high-lying levels in astrophysical spectra. The complete data set is also useful for modeling and diagnosing astrophysical plasmas.

The universal scissor component: Optimization of a reconfigurable component for deployable scissor structures

NASA Astrophysics Data System (ADS)

Alegria Mira, Lara; Thrall, Ashley P.; De Temmerman, Niels

2016-02-01

Deployable scissor structures are well equipped for temporary and mobile applications since they are able to change their form and functionality. They are structural mechanisms that transform from a compact state to an expanded, fully deployed configuration. A barrier to the current design and reuse of scissor structures, however, is that they are traditionally designed for a single purpose. Alternatively, a universal scissor component (USC)-a generalized element which can achieve all traditional scissor types-introduces an opportunity for reuse in which the same component can be utilized for different configurations and spans. In this article, the USC is optimized for structural performance. First, an optimized length for the USC is determined based on a trade-off between component weight and structural performance (measured by deflections). Then, topology optimization, using the simulated annealing algorithm, is implemented to determine a minimum weight layout of beams within a single USC component.

Introducing the VRT gas turbine combustor

NASA Technical Reports Server (NTRS)

Melconian, Jerry O.; Mostafa, Abdu A.; Nguyen, Hung Lee

1990-01-01

An innovative annular combustor configuration is being developed for aircraft and other gas turbine engines. This design has the potential of permitting higher turbine inlet temperatures by reducing the pattern factor and providing a major reduction in NO(x) emission. The design concept is based on a Variable Residence Time (VRT) technique which allows large fuel particles adequate time to completely burn in the circumferentially mixed primary zone. High durability of the combustor is achieved by dual function use of the incoming air. The feasibility of the concept was demonstrated by water analogue tests and 3-D computer modeling. The computer model predicted a 50 percent reduction in pattern factor when compared to a state of the art conventional combustor. The VRT combustor uses only half the number of fuel nozzles of the conventional configuration. The results of the chemical kinetics model require further investigation, as the NO(x) predictions did not correlate with the available experimental and analytical data base.

Level structure of 154Ho

NASA Astrophysics Data System (ADS)

Moon, Chang-Bum; Komatsubara, Tetsuro; Furuno, Kohei

2013-10-01

The excited states of the odd-odd 154Ho nucleus have been studied by using in-beam γ-ray spectroscopy with the 141Pr (16O, 3n) 154Ho reaction at Elab=75 MeV. The beam was provided by the 12UD Pelletron accelerator at the University of Tsukuba. In this work, the complicated decay pattern of low energy transitions just above the T1/2=3.10 min isomer have been established. In addition, a number of new states and γ-ray transitions, especially those associated with energetically favored band termination, have been observed for the first time in 154Ho. A negative collective band and its signature partner built on the 11- level are interpreted as being based on the πh11/2⊗νi13/2 configuration. A positive band built on the 10+ level is based on the πh11/2⊗νh9/2 configuration while another positive band built on the 9+ level is being associated with the πh11/2⊗νf7/2 configuration. An energetically favored level Jπ=19- can be interpreted as being attributed to the πh11/2⊗νi13/2 configuration coupled to the 8+ state in neighboring core 152Dy, namely, a four-quasiparticle alignment based on the [πh11/2νi13/2]11-⊗[ν(h9/2f7/2)]8- configuration. Another energetically favored state at Jπ=27- is assigned the six-quasiparticle [π(h11/2)3]27/2-⊗[ν(f7/2h9/2i13/2)]27/2- configuration.

TWRS configuration management requirement source document

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

Vann, J.M.

The TWRS Configuration Management (CM) Requirement Source document prescribes CM as a basic product life-cycle function by which work and activities are conducted or accomplished. This document serves as the requirements basis for the TWRS CM program. The objective of the TWRS CM program is to establish consistency among requirements, physical/functional configuration, information, and documentation for TWRS and TWRS products, and to maintain this consistency throughout the life-cycle of TWRS and the product, particularly as changes are being made.

The insertion of human dynamics models in the flight control loops of V/STOL research aircraft. Appendix 2: The optimal control model of a pilot in V/STOL aircraft control loops

NASA Technical Reports Server (NTRS)

Zipf, Mark E.

1989-01-01

An overview is presented of research work focussed on the design and insertion of classical models of human pilot dynamics within the flight control loops of V/STOL aircraft. The pilots were designed and configured for use in integrated control system research and design. The models of human behavior that were considered are: McRuer-Krendel (a single variable transfer function model); and Optimal Control Model (a multi-variable approach based on optimal control and stochastic estimation theory). These models attempt to predict human control response characteristics when confronted with compensatory tracking and state regulation tasks. An overview, mathematical description, and discussion of predictive limitations of the pilot models is presented. Design strategies and closed loop insertion configurations are introduced and considered for various flight control scenarios. Models of aircraft dynamics (both transfer function and state space based) are developed and discussed for their use in pilot design and application. Pilot design and insertion are illustrated for various flight control objectives. Results of pilot insertion within the control loops of two V/STOL research aricraft (Sikorski Black Hawk UH-60A, McDonnell Douglas Harrier II AV-8B) are presented and compared against actual pilot flight data. Conclusions are reached on the ability of the pilot models to adequately predict human behavior when confronted with similar control objectives.

Pairing and (9/2)n configuration in nuclei in the 208Pb region

NASA Astrophysics Data System (ADS)

Stepanov, M.; Imasheva, L.; Ishkhanov, B.; Tretyakova, T.

2018-04-01

Excited states in low-energy spectra in nuclei near 208Pb are considered. The pure (j = 9/2)n configuration approximation with delta-force is used for ground state multiplet calculations. The multiplet splitting is determined by the pairing energy, which can be defined from the even-odd straggering of the nuclear masses. For the configurations with more than two valence nucleons, the seniority scheme is used. The results of the calculations agree with the experimental data for both stable and exotic nuclei within 0.06-6.16%. Due to simplicity and absence of the fitted parameters, the model can be easily applied for studies of nature of the excited states in a wide range of nuclei.

Density functional theory study of defects in unalloyed δ-Pu

DOE PAGES

Hernandez, S. C.; Freibert, F. J.; Wills, J. M.

2017-03-19

Using density functional theory, we explore in this paper various classical point and complex defects within the face-centered cubic unalloyed δ-plutonium matrix that are potentially induced from self-irradiation. For plutonium only defects, the most energetically stable defect is a distorted split-interstitial. Gallium, the δ-phase stabilizer, is thermodynamically stable as a substitutional defect, but becomes unstable when participating in a complex defect configuration. Finally, complex uranium defects may thermodynamically exist as uranium substitutional with neighboring plutonium interstitial and stabilization of uranium within the lattice is shown via partial density of states and charge density difference plots to be 5f hybridization betweenmore » uranium and plutonium.« less

Density functional theory study of defects in unalloyed δ-Pu

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

Hernandez, S. C.; Freibert, F. J.; Wills, J. M.

Using density functional theory, we explore in this paper various classical point and complex defects within the face-centered cubic unalloyed δ-plutonium matrix that are potentially induced from self-irradiation. For plutonium only defects, the most energetically stable defect is a distorted split-interstitial. Gallium, the δ-phase stabilizer, is thermodynamically stable as a substitutional defect, but becomes unstable when participating in a complex defect configuration. Finally, complex uranium defects may thermodynamically exist as uranium substitutional with neighboring plutonium interstitial and stabilization of uranium within the lattice is shown via partial density of states and charge density difference plots to be 5f hybridization betweenmore » uranium and plutonium.« less

Monte Carlo simulation of Hamaker nanospheres coated with dipolar particles

NASA Astrophysics Data System (ADS)

Meyra, Ariel G.; Zarragoicoechea, Guillermo J.; Kuz, Victor A.

2012-01-01

Parallel tempering Monte Carlo simulation is carried out in systems of N attractive Hamaker spheres dressed with n dipolar particles, able to move on the surface of the spheres. Different cluster configurations emerge for given values of the control parameters. Energy per sphere, pair distribution functions of spheres and dipoles as function of temperature, density, external electric field, and/or the angular orientation of dipoles are used to analyse the state of aggregation of the system. As a consequence of the non-central interaction, the model predicts complex structures like self-assembly of spheres by a double crown of dipoles. This interesting result could be of help in understanding some recent experiments in colloidal science and biology.

All-DNA finite-state automata with finite memory

PubMed Central

Wang, Zhen-Gang; Elbaz, Johann; Remacle, F.; Levine, R. D.; Willner, Itamar

2010-01-01

Biomolecular logic devices can be applied for sensing and nano-medicine. We built three DNA tweezers that are activated by the inputs H+/OH-; ; nucleic acid linker/complementary antilinker to yield a 16-states finite-state automaton. The outputs of the automata are the configuration of the respective tweezers (opened or closed) determined by observing fluorescence from a fluorophore/quencher pair at the end of the arms of the tweezers. The system exhibits a memory because each current state and output depend not only on the source configuration but also on past states and inputs. PMID:21135212

Latching micro optical switch

DOEpatents

Garcia, Ernest J; Polosky, Marc A

2013-05-21

An optical switch reliably maintains its on or off state even when subjected to environments where the switch is bumped or otherwise moved. In addition, the optical switch maintains its on or off state indefinitely without requiring external power. External power is used only to transition the switch from one state to the other. The optical switch is configured with a fixed optical fiber and a movable optical fiber. The movable optical fiber is guided by various actuators in conjunction with a latching mechanism that configure the switch in one position that corresponds to the on state and in another position that corresponds to the off state.

Heavy-flavored tetraquark states with the Q Q Q ¯ Q ¯ configuration

NASA Astrophysics Data System (ADS)

Wu, Jing; Liu, Yan-Rui; Chen, Kan; Liu, Xiang; Zhu, Shi-Lin

2018-05-01

In the framework of the color-magnetic interaction, we systematically investigate the mass spectrum of the tetraquark states composed of four heavy quarks with the Q Q Q ¯Q ¯ configuration in this work. We also show their strong decay patterns. Stable or narrow states in the b b b ¯c ¯ and b c b ¯c ¯ systems are found to be possible. We hope the studies shall be helpful to the experimental search for heavy-full exotic tetraquark states.

Many-electron aspects of molecular promotion in ion-atom collisions - Production of core-excited states of Li in Li/+/-He collisions

NASA Technical Reports Server (NTRS)

Elston, S. B.; Vane, C. R.; Schumann, S.

1979-01-01

Production of core-excited autoionizing states of neutral Li having configurations of the form 1snln(prime)l(prime) has been observed over the impact-energy range from 10-50 keV. Although the results for production of all such states is remarkably consistent with a quasi-molecular-excitation model proposed by Stolterfoht and Leithaeuser (1976), production of individual lines in the observed spectra exhibits collision-velocity dependencies indicative of considerably more complex processes, including processes which appear to be inherently two-electron in nature. Excitation functions are presented for (1s2s/2/)/2/S, 1s(2s2p/3/P)/2/P, 1s(2s2p/1/P)/2/P, and (1s2p/2/)/2/D core-excited state of Li and for total core excitation.

Comparative electronic structure of a lanthanide and actinide diatomic oxide: Nd versus U

NASA Astrophysics Data System (ADS)

Krauss, M.; Stevens, W. J.

2003-01-01

Using a modified version of the Alchemy electronic structure code and relativistic pseudopotentials, the electronic structure of the ground and low lying excited states of UO, NdO, and NdO + have been calculated at the Hartree-Fock (HF) and multiconfiguration self-consistent field (MCSCF) levels of theory. Including results from an earlier study of UO + this provides the information for a comparative analysis of a lanthanide and an actinide diatomic oxide. UO and NdO are both described formally as M +2 O -2 and the cations as M +3 O -2 , but the HF and MCSCF calculations show that these systems are considerably less ionic due to large charge back-transfer in the πorbitals. The electronic states putatively arise from the ligand field (oxygen anion) perturbed f 4 , sf 3 , df 3 , sdf 2 , or s 2 f 2 states of M +2 and f 3 , sf 2 or df 2 states of M +3 . Molecular orbital results show a substantial stabilization of the sf 3 or s 2 f 2 configurations relative to the f 4 or df 3 configurations that are the even or odd parity ground states in the M +2 free ion. The compact f and d orbitals are more destabilized by the anion field than the diffuse s orbital. The ground states of the neutral species are dominated by orbitals arising from the M +2 sf 3 term, and all the potential energy curves arising from this configuration are similar, which allows an estimate of the vibrational frequencies for UO and NdO of 862 cm -1 and 836 cm -1 , respectively. For NdO + and UO + the excitation energies for the Ωstates were calculated with a valence configuration interaction method using ab initio effective spin-orbit operators to couple the molecular orbital configurations. The results for NdO + are very comparable with the results for UO + , and show the vibrational and electronic states to be interleaved.

Concentration-dependent and configuration-dependent interactions of monovalent ions with an RNA tetraloop

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

Miner, Jacob Carlson; Garcia, Angel Enrique

Monovalent salt solutions have strongly coupled interactions with biopolymers, from large polyelectrolytes to small RNA oligomers. High salt concentrations have been known to induce transitions in the structure of RNA, producing non-canonical configurations and even driving RNA to precipitate out of solution. Using all-atom molecular dynamics simulations, we model a monovalent salt species (KCL) at high concentrations (0.1–3m) and calculate the equilibrium distributions of water and ions around a small tetraloop-forming RNA oligomer in a variety of structural arrangements: folded A-RNA (canonical) and Z-RNA (non-canonical) tetraloops and unfolded configurations. From these data, we calculate the ion preferential binding coefficients andmore » Donnan coefficients for the RNA oligomer as a function of concentration and structure. We find that cation accumulation is highest around non-canonical Z-RNA configurations at concentrations below 0.5m, while unfolded configurations accumulate the most co-ions in all concentrations. By contrast, canonical A-RNA structures consistently show the lowest accumulations for all ion species. Water distributions vary markedly with RNA configuration but show little dependency on KCL concentration. Based on Donnan coefficient calculations, the net charge of the solution at the surface of the RNA decreases linearly as a function of salt concentration and becomes net-neutral near 2.5–3m KCL for folded configurations, while unfolded configurations still show a positive solution charge. Our findings show that all-atom molecular dynamics can describe the equilibrium distributions of monovalent salt in the presence of small RNA oligomers at KCL concentrations where ion correlation effects become important. Furthermore, these results provide valuable insights into the distributions of water and ions near the RNA oligomer surface as a function of structural configuration.« less

Concentration-dependent and configuration-dependent interactions of monovalent ions with an RNA tetraloop

DOE PAGES

Miner, Jacob Carlson; Garcia, Angel Enrique

2018-05-29

Monovalent salt solutions have strongly coupled interactions with biopolymers, from large polyelectrolytes to small RNA oligomers. High salt concentrations have been known to induce transitions in the structure of RNA, producing non-canonical configurations and even driving RNA to precipitate out of solution. Using all-atom molecular dynamics simulations, we model a monovalent salt species (KCL) at high concentrations (0.1–3m) and calculate the equilibrium distributions of water and ions around a small tetraloop-forming RNA oligomer in a variety of structural arrangements: folded A-RNA (canonical) and Z-RNA (non-canonical) tetraloops and unfolded configurations. From these data, we calculate the ion preferential binding coefficients andmore » Donnan coefficients for the RNA oligomer as a function of concentration and structure. We find that cation accumulation is highest around non-canonical Z-RNA configurations at concentrations below 0.5m, while unfolded configurations accumulate the most co-ions in all concentrations. By contrast, canonical A-RNA structures consistently show the lowest accumulations for all ion species. Water distributions vary markedly with RNA configuration but show little dependency on KCL concentration. Based on Donnan coefficient calculations, the net charge of the solution at the surface of the RNA decreases linearly as a function of salt concentration and becomes net-neutral near 2.5–3m KCL for folded configurations, while unfolded configurations still show a positive solution charge. Our findings show that all-atom molecular dynamics can describe the equilibrium distributions of monovalent salt in the presence of small RNA oligomers at KCL concentrations where ion correlation effects become important. Furthermore, these results provide valuable insights into the distributions of water and ions near the RNA oligomer surface as a function of structural configuration.« less

Concentration-dependent and configuration-dependent interactions of monovalent ions with an RNA tetraloop

NASA Astrophysics Data System (ADS)

Miner, Jacob Carlson; García, Angel Enrique

2018-06-01

Monovalent salt solutions have strongly coupled interactions with biopolymers, from large polyelectrolytes to small RNA oligomers. High salt concentrations have been known to induce transitions in the structure of RNA, producing non-canonical configurations and even driving RNA to precipitate out of solution. Using all-atom molecular dynamics simulations, we model a monovalent salt species (KCL) at high concentrations (0.1-3m) and calculate the equilibrium distributions of water and ions around a small tetraloop-forming RNA oligomer in a variety of structural arrangements: folded A-RNA (canonical) and Z-RNA (non-canonical) tetraloops and unfolded configurations. From these data, we calculate the ion preferential binding coefficients and Donnan coefficients for the RNA oligomer as a function of concentration and structure. We find that cation accumulation is highest around non-canonical Z-RNA configurations at concentrations below 0.5m, while unfolded configurations accumulate the most co-ions in all concentrations. By contrast, canonical A-RNA structures consistently show the lowest accumulations for all ion species. Water distributions vary markedly with RNA configuration but show little dependency on KCL concentration. Based on Donnan coefficient calculations, the net charge of the solution at the surface of the RNA decreases linearly as a function of salt concentration and becomes net-neutral near 2.5-3m KCL for folded configurations, while unfolded configurations still show a positive solution charge. Our findings show that all-atom molecular dynamics can describe the equilibrium distributions of monovalent salt in the presence of small RNA oligomers at KCL concentrations where ion correlation effects become important. Furthermore, these results provide valuable insights into the distributions of water and ions near the RNA oligomer surface as a function of structural configuration.

Concentration-dependent and configuration-dependent interactions of monovalent ions with an RNA tetraloop.

PubMed

Miner, Jacob Carlson; García, Angel Enrique

2018-06-14

Monovalent salt solutions have strongly coupled interactions with biopolymers, from large polyelectrolytes to small RNA oligomers. High salt concentrations have been known to induce transitions in the structure of RNA, producing non-canonical configurations and even driving RNA to precipitate out of solution. Using all-atom molecular dynamics simulations, we model a monovalent salt species (KCL) at high concentrations (0.1-3m) and calculate the equilibrium distributions of water and ions around a small tetraloop-forming RNA oligomer in a variety of structural arrangements: folded A-RNA (canonical) and Z-RNA (non-canonical) tetraloops and unfolded configurations. From these data, we calculate the ion preferential binding coefficients and Donnan coefficients for the RNA oligomer as a function of concentration and structure. We find that cation accumulation is highest around non-canonical Z-RNA configurations at concentrations below 0.5m, while unfolded configurations accumulate the most co-ions in all concentrations. By contrast, canonical A-RNA structures consistently show the lowest accumulations for all ion species. Water distributions vary markedly with RNA configuration but show little dependency on KCL concentration. Based on Donnan coefficient calculations, the net charge of the solution at the surface of the RNA decreases linearly as a function of salt concentration and becomes net-neutral near 2.5-3m KCL for folded configurations, while unfolded configurations still show a positive solution charge. Our findings show that all-atom molecular dynamics can describe the equilibrium distributions of monovalent salt in the presence of small RNA oligomers at KCL concentrations where ion correlation effects become important. Furthermore, these results provide valuable insights into the distributions of water and ions near the RNA oligomer surface as a function of structural configuration.

Photodissociation of CS from Excited Rovibrational Levels

NASA Astrophysics Data System (ADS)

Pattillo, R. J.; Cieszewski, R.; Stancil, P. C.; Forrey, R. C.; Babb, J. F.; McCann, J. F.; McLaughlin, B. M.

2018-05-01

Accurate photodissociation cross sections have been computed for transitions from the X 1Σ+ ground electronic state of CS to six low-lying excited electronic states. New ab initio potential curves and transition dipole moment functions have been obtained for these computations using the multi-reference configuration interaction approach with the Davidson correction (MRCI+Q) and aug-cc-pV6Z basis sets. State-resolved cross sections have been computed for transitions from nearly the full range of rovibrational levels of the X 1Σ+ state and for photon wavelengths ranging from 500 Å to threshold. Destruction of CS via predissociation in highly excited electronic states originating from the rovibrational ground state is found to be unimportant. Photodissociation cross sections are presented for temperatures in the range between 1000 and 10,000 K, where a Boltzmann distribution of initial rovibrational levels is assumed. Applications of the current computations to various astrophysical environments are briefly discussed focusing on photodissociation rates due to the standard interstellar and blackbody radiation fields.

Fiber optic configurations for local area networks

NASA Technical Reports Server (NTRS)

Nassehi, M. M.; Tobagi, F. A.; Marhic, M. E.

1985-01-01

A number of fiber optic configurations for a new class of demand assignment multiple-access local area networks requiring a physical ordering among stations are proposed. In such networks, the data transmission and linear-ordering functions may be distinguished and be provided by separate data and control subnetworks. The configurations proposed for the data subnetwork are based on the linear, star, and tree topologies. To provide the linear-ordering function, the control subnetwork must always have a linear unidirectional bus structure. Due to the reciprocity and excess loss of optical couplers, the number of stations that can be accommodated on a linear fiber optic bus is severely limited. Two techniques are proposed to overcome this limitation. For each of the data and control subnetwork configurations, the maximum number of stations as a function of the power margin, for both reciprocal and nonreciprocal couplers, is computed.

Deactivation via ring opening: A quantum chemical study of the excited states of furan and comparison to thiophene

NASA Astrophysics Data System (ADS)

Gavrilov, Nemanja; Salzmann, Susanne; Marian, Christel M.

2008-06-01

Minimum nuclear arrangements of the ground and low-lying excited electronic states of furan were obtained by means of (time dependent) Kohn-Sham density functional theory. A combined density functional/multi-reference configuration interaction method (DFT/MRCI) was employed to compute the spectral properties at these points. Multiple minima were found on the first excited singlet (S 1) potential energy hypersurface with electronic structures S1, S2, S3 corresponding to the 1 1A 2 (π → 3s-Ryd), 1 1B 2 (π → π ∗), and 2 1A 1 (π → π ∗) states in the vertical absorption spectrum, respectively. In analogy to recently published studies in thiophene [S. Salzmann, M. Kleinschmidt, J. Tatchen, R. Weinkauf, C.M. Marian, Phys. Chem. Chem. Phys. 10 (2008) 380] a deactivation mechanism for electronically excited furan was detected that involves the opening of the pentacyclic ring. We found a nearly barrierless relaxation pathway from the Franck-Condon region along a C-O bond-breaking coordinate. Hereby the initially excited 1B 2 (π → π ∗) state undergoes a conical intersection with a 1B 1 (π → σ ∗) state. The system can return to the electronic ground state through a second conical intersection of the 1(π → σ ∗) state before the minimum of that B 1 state is reached.

Asymptotic forms for the energy of force-free magnetic field ion figurations of translational symmetry

NASA Technical Reports Server (NTRS)

Sturrock, P. A.; Antiochos, S. K.; Klinchuk, J. A.; Roumeliotis, G.

1994-01-01

It is known from computer calculations that if a force-free magnetic field configuration is stressed progressively by footpoint displacements, the configuration expands and approaches the open configuration with the same surface flux distribution and the energy of the field increases progressively. For configurations of translationalsymmetry, it has been found empirically that the energy tends asymptotically to a certain functional form. It is here shown that analysis of a simple model of the asymptotic form of force-free fields of translational symmetry leads to and therefore justifies this functional form. According to this model, the field evolves in a well-behaved manner with no indication of instability or loss of equilibrium.

The β decay of 34,35Mg and the structure of 34Al

NASA Astrophysics Data System (ADS)

Rajabali, Mustafa; Griffin Collaboration On Experiment S1367 Team

2016-09-01

Nuclei in the island of inversion, near the N = 20 shell closure, exhibit a fascinating behavior where the nuclear ground states show deformed configurations dominated by particle-hole excitations across the neutron shell gap. The 31-35Mg nuclei are in or at the border of this island displaying intruder ground-state configurations, while the 31-35Al isotopes are suggested to have mixed ground-state configurations of normal and intruder type and thus serve as a transition from intruder dominated Mg isotopes to the normal ground-state configuration in Si isotopes. An experiment was performed at the TRIUMF-ISAC-I facility with the goal of populating states in 33-35Al via the beta decay of 33-35Mg. Mg ions were produced, transported and implanted onto a moving Mylar tape at the center of the GRIFFIN spectrometer. Results obtained from the analysis of the 34,35Mg decay data from this experiment will be presented. This includes the half-lives of 34,35Mg and 34,35Al which clarify current conflicting information in the literature. This work is supported by Tennessee Technological University Research Office, the Canadian Founda- tion for Innovation, the National Research Council of Canada and the Natural Sciences and Engineering Research Council of Canada.

Electronic Structure of the Metastable Epitaxial Rock-Salt SnSe {111 } Topological Crystalline Insulator

NASA Astrophysics Data System (ADS)

Jin, Wencan; Vishwanath, Suresh; Liu, Jianpeng; Kong, Lingyuan; Lou, Rui; Dai, Zhongwei; Sadowski, Jerzy T.; Liu, Xinyu; Lien, Huai-Hsun; Chaney, Alexander; Han, Yimo; Cao, Michael; Ma, Junzhang; Qian, Tian; Wang, Shancai; Dobrowolska, Malgorzata; Furdyna, Jacek; Muller, David A.; Pohl, Karsten; Ding, Hong; Dadap, Jerry I.; Xing, Huili Grace; Osgood, Richard M.

2017-10-01

Topological crystalline insulators have been recently predicted and observed in rock-salt structure SnSe {111 } thin films. Previous studies have suggested that the Se-terminated surface of this thin film with hydrogen passivation has a reduced surface energy and is thus a preferred configuration. In this paper, synchrotron-based angle-resolved photoemission spectroscopy, along with density functional theory calculations, is used to demonstrate that a rock-salt SnSe {111 } thin film epitaxially grown on Bi2Se3 has a stable Sn-terminated surface. These observations are supported by low-energy electron diffraction (LEED) intensity-voltage measurements and dynamical LEED calculations, which further show that the Sn-terminated SnSe {111 } thin film has undergone a surface structural relaxation of the interlayer spacing between the Sn and Se atomic planes. In sharp contrast to the Se-terminated counterpart, the observed Dirac surface state in the Sn-terminated SnSe {111 } thin film is shown to yield a high Fermi velocity, 0.50 ×106 m /s , which suggests a potential mechanism of engineering the Dirac surface state of topological materials by tuning the surface configuration.

Electronic Structure of the Metastable Epitaxial Rock-Salt SnSe { 111 } Topological Crystalline Insulator

DOE PAGES

Jin, Wencan; Vishwanath, Suresh; Liu, Jianpeng; ...

2017-10-25

Topological crystalline insulators have been recently predicted and observed in rock-salt structure SnSe {111} thin films. Previous studies have suggested that the Se-terminated surface of this thin film with hydrogen passivation has a reduced surface energy and is thus a preferred configuration. In this paper, synchrotron-based angle-resolved photoemission spectroscopy, along with density functional theory calculations, is used to demonstrate that a rock-salt SnSe {111} thin film epitaxially grown on Bi 2Se 3 has a stable Sn-terminated surface. These observations are supported by low-energy electron diffraction (LEED) intensity-voltage measurements and dynamical LEED calculations, which further show that the Sn-terminated SnSe {111}more » thin film has undergone a surface structural relaxation of the interlayer spacing between the Sn and Se atomic planes. In sharp contrast to the Se-terminated counterpart, the observed Dirac surface state in the Sn-terminated SnSe {111} thin film is shown to yield a high Fermi velocity, 0.50 x 10 6 m/s, which suggests a potential mechanism of engineering the Dirac surface state of topological materials by tuning the surface configuration.« less

Central-Monitor Software Module

NASA Technical Reports Server (NTRS)

Bachelder, Aaron; Foster, Conrad

2005-01-01

One of the software modules of the emergency-vehicle traffic-light-preemption system of the two preceding articles performs numerous functions for the central monitoring subsystem. This module monitors the states of all units (vehicle transponders and intersection controllers): It provides real-time access to the phases of traffic and pedestrian lights, and maps the positions and states of all emergency vehicles. Most of this module is used for installation and configuration of units as they are added to the system. The module logs all activity in the system, thereby providing information that can be analyzed to minimize response times and optimize response strategies. The module can be used from any location within communication range of the system; with proper configuration, it can also be used via the Internet. It can be integrated into call-response centers, where it can be used for alerting emergency vehicles and managing their responses to specific incidents. A variety of utility subprograms provide access to any or all units for purposes of monitoring, testing, and modification. Included are "sniffer" utility subprograms that monitor incoming and outgoing data for accuracy and timeliness, and that quickly and autonomously shut off malfunctioning vehicle or intersection units.

Neutron knockout from 68,70Ni ground and isomeric states.

NASA Astrophysics Data System (ADS)

Recchia, F.; Weisshaar, D.; Gade, A.; Tostevin, J. A.; Janssens, R. V. F.; Albers, M.; Bader, V. M.; Baugher, T.; Bazin, D.; Berryman, J. S.; Brown, B. A.; Campbell, C. M.; Carpenter, M. P.; Chen, J.; Chiara, C. J.; Crawford, H. L.; Hoffman, C. R.; Kondev, F. G.; Korichi, A.; Langer, C.; Lauritsen, T.; Liddick, S. N.; Lunderberg, E.; Noji, S.; Prokop, C.; Stroberg, S. R.; Suchyta, S.; Wimmer, K.; Zhu, S.

2018-02-01

Neutron-rich isotopes are an important source of new information on nuclear physics. Specifically, the spin-isospin components in the nucleon-nucleon (NN) interaction, e.g., the proton-neutron tensor force, are expected to modify shell structure in exotic nuclei. These potential changes in the intrinsic shell structure are of fundamental interest. The study of the excitation energy of states corresponding to specific configurations in even-even isotopes, together with the single-particle character of the first excited states of odd-A, neutron-rich Ni isotopes, probes the evolution of the neutron orbitals around the Fermi surface as a function of the neutron number a step forward in the understanding of the region and the nature of the NN interaction at large N/Z ratios. In an experiment carried out at the National Superconducting Cyclotron Laboratory [1], new spectroscopic information was obtained for 68Ni and the distribution of single-particle strengths in 67,69Ni was characterized by means of single-neutron knockout from 68,70Ni secondary beams. The spectroscopic strengths, deduced from the measured partial cross sections to the individual states tagged by their de-exciting gamma rays, is used to identify and quantify configurations that involve neutron excitations across the N = 40 harmonic oscillator shell closure. The de-excitation γ rays were measured with the GRETINA tracking array [2]. The results challenge the validity of the most current shell-model Hamiltonians and effective interactions, highlighting shortcomings that cannot yet be explained. These results suggest that our understanding of the low-energy states in such nuclei is not complete and requires further investigation.

Crystal Growth Furnace - An overview of the system configuration and planned experiments on the First United States Microgravity Laboratory mission

NASA Technical Reports Server (NTRS)

Srinivas, R.; Schaefer, D. A.

1992-01-01

The Crystal Growth Furnace (CGF) system configuration for the First United States Microgravity Laboratory (USML-1) mission is reviewed, and the planned on-orbit experiments are briefly described. The CGF is configured to accommodate four scientific experiments involving crystal growth which are based on the classical Bridgman method and CVT method, including vapor transport crystal growth of mercury cadmium telluride; crystal growth of mercury zinc telluride by directional solidification; seeded Bridgman growth of zinc-doped cadmium telluride; and Bridgman growth of selenium-doped gallium arsenide.

Observed Ωc0 resonances as pentaquark states

NASA Astrophysics Data System (ADS)

An, C. S.; Chen, H.

2017-08-01

In the present work, we investigate the spectrum of several low-lying s s c q q ¯ pentaquark configurations employing the constituent quark model, within which the hyperfine interaction between quarks is taken to be mediated by Goldstone boson exchange. Our numerical results show that four s s c q q ¯ configurations with JP=1 /2- or JP=3 /2- lie at energies very close to the recently observed five Ωc0 states by the LHCb Collaboration; this indicates that the s s c q q ¯ pentaquark configurations may form sizable components of the observed Ωc0 resonances.

TWRS authorization basis configuration control summary

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

Mendoza, D.P.

This document was developed to define the Authorization Basis management functional requirements for configuration control, to evaluate the management control systems currently in place, and identify any additional controls that may be required until the TWRS [Tank Waste Remediation System] Configuration Management system is fully in place.

Chromophore Structure of Photochromic Fluorescent Protein Dronpa: Acid-Base Equilibrium of Two Cis Configurations.

PubMed

Higashino, Asuka; Mizuno, Misao; Mizutani, Yasuhisa

2016-04-07

Dronpa is a novel photochromic fluorescent protein that exhibits fast response to light. The present article is the first report of the resonance and preresonance Raman spectra of Dronpa. We used the intensity and frequency of Raman bands to determine the structure of the Dronpa chromophore in two thermally stable photochromic states. The acid-base equilibrium in one photochromic state was observed by spectroscopic pH titration. The Raman spectra revealed that the chromophore in this state shows a protonation/deprotonation transition with a pKa of 5.2 ± 0.3 and maintains the cis configuration. The observed resonance Raman bands showed that the other photochromic state of the chromophore is in a trans configuration. The results demonstrate that Raman bands selectively enhanced for the chromophore yield valuable information on the molecular structure of the chromophore in photochromic fluorescent proteins after careful elimination of the fluorescence background.

Magnetic and optical properties of carbon and silicon decorated free standing buckled germanene: A DFT approach

NASA Astrophysics Data System (ADS)

Dhar, Namrata; Jana, Debnarayan

2018-04-01

Ab initio magnetic and optical properties of group IV elements (carbon (C) and silicon (Si)) decorated free standing (FS) buckled germanene systems have been employed theoretically. Our study elucidates that, decoration of these elements in proper sites with suitable concentrations form dynamically stable configurations. Band structure is modified due to decoration of these atoms in Ge-nanosheet and pristine semi-metallic germanene undergoes to semiconductors with a finite amount of bandgap. Interestingly, this bandgap value meets closely the requirement of gap for field effect transistor (FET) applications. Moreover, significant magnetic moment is induced in non-magnetic germanene for C decorated structure and ground state in anti-ferromagnetic in nature for this structure. Along with magnetic property, optical properties like dielectric functions, optical absorption, electron energy loss spectra (EELS), refractive index and reflectivity of these systems have also been investigated. Maximum number of plasma frequencies appear for Si decorated configuration considering both parallel and perpendicular polarizations. In addition, birefringence characteristics of these configurations have also been studied as it is an important parameter in various applications of optical devices, liquid crystal displays, light modulators etc.

Potentialities of a new sigma(+)-sigma(-)laser configuration for radiative cooling and trapping

NASA Astrophysics Data System (ADS)

Dalibard, J.; Reynaud, S.; Cohen-Tannoudji, C.

1984-11-01

In the process of cooling and trapping neutral atoms, a new laser configuration is investigated which consists of two counterpropagating laser beams with orthogonal sigma(+) and sigma(-)polarizations. It is shown that such a configuration looks more promising than an ordinary standing wave (where the two counterpropagating waves have the same polarization), and this result is explained as being due to angular momentum conservation which prevents any coherent redistribution of photons between the two waves. The present conclusions are based on a quantitative calculation of the various parameters (potential depth, friction coefficient, diffusion coefficient) describing the mean value and the fluctuations of the radiative forces experienced, in such a laser configuration, by an atom with a J = 0 ground state and a J = 1 excited state.

Side-chain mobility in the folded state of Myoglobin

NASA Astrophysics Data System (ADS)

Lammert, Heiko; Onuchic, Jose

We study the accessibility of alternative side-chain rotamer configurations in the native state of Myoglobin, using an all-atom structure-based model. From long, unbiased simulation trajectories we determine occupancies of rotameric states and also estimate configurational and vibrational entropies. Direct sampling of the full native-state dynamics, enabled by the simple model, reveals facilitation of side-chain motions by backbone dynamics. Correlations between different dihedral angles are quantified and prove to be weak. We confirm global trends in the mobilities of side-chains, following burial and also the chemical character of residues. Surface residues loose little configurational entropy upon folding; side-chains contribute significantly to the entropy of the folded state. Mobilities of buried side-chains vary strongly with temperature. At ambient temperature, individual side-chains in the core of the protein gain substantial access to alternative rotamers, with occupancies that are likely observable experimentally. Finally, the dynamics of buried side-chains may be linked to the internal pockets, available to ligand gas molecules in Myoglobin.

On the Circulation Manifold for Two Adjacent Lifting Sections

NASA Technical Reports Server (NTRS)

Zannetti, Luca; Iollo, Angelo

1998-01-01

The circulation functional relative to two adjacent lifting sections is studied for two cases. In the first case we consider two adjacent circles. The circulation is computed as a function of the displacement of the secondary circle along the axis joining the two centers and of the angle of attack of the secondary circle, The gradient of such functional is computed by deriving a set of elliptic functions with respect both to their argument and to their Period. In the second case studied, we considered a wing-flap configuration. The circulation is computed by some implicit mappings, whose differentials with respect to the variation of the geometrical configuration in the physical space are found by divided differences. Configurations giving rise to local maxima and minima in the circulation manifold are presented.

First-principles study of configurational disorder in B4C using a superatom-special quasirandom structure method

NASA Astrophysics Data System (ADS)

Ektarawong, A.; Simak, S. I.; Hultman, L.; Birch, J.; Alling, B.

2014-07-01

Configurationally disordered crystalline boron carbide, with the composition B4C, is studied using first-principles calculations. We investigate both dilute and high concentrations of carbon-boron substitutional defects. For the latter purpose, we suggest a superatom's picture of the complex structure and combine it with a special quasirandom structure approach for disorder. In this way, we model a random distribution of high concentrations of the identified low-energy defects: (1) bipolar defects and (2) rotation of icosahedral carbon among the three polar-up sites. Additionally, the substitutional disorder of the icosahedral carbon at all six polar sites, as previously discussed in the literature, is also considered. Two configurational phase transitions from the ordered to the disordered configurations are predicted to take place upon an increase in temperature using a mean-field approximation for the entropy. The first transition, at 870 K, induces substitutional disorder of the icosahedral carbon atoms among the three polar-up sites; meanwhile the second transition, at 2325 K, reveals the random substitution of the icosahedral carbon atoms at all six polar sites coexisting with bipolar defects. Already the first transition removes the monoclinic distortion existing in the ordered ground-state configuration and restore the rhombohedral system (R3m). The restoration of inversion symmetry yielding the full rhombohedral symmetry (R3¯m ) on average, corresponding to what is reported in the literature, is achieved after the second transition. Investigating the effects of high pressure on the configurational stability of the disordered B4C phases reveals a tendency to stabilize the ordered ground-state configuration as the configurationally ordering/disordering transition temperature increases with pressure exerted on B4C. The electronic density of states, obtained from the disordered phases, indicates a sensitivity of the band gap to the degree of configurational disorder in B4C.

Lithium-Ion Battery Failure: Effects of State of Charge and Packing Configuration

DTIC Science & Technology

2016-08-22

and failure characteristics. Internal temperatures were obtained by designing and fabricating 18650 surrogate cells with embedded thermocouples which...Council Postdoctoral Associate Lithium-ion cell Lithium-ion battery fire Battery state of charge Packing configuration iii Contents 1.0 Background...and fabricating 18650 surrogate cells with embedded thermocouples which contained no active materials and were reused for multiple failure tests

Quantum-Mechanical Combinatorial Design of Solids having Target Properties

NASA Astrophysics Data System (ADS)

Zunger, Alex

2007-03-01

(1) One of the most striking aspects of solid state physics is the diversity of structural forms in which crystals appear in Nature. Not only are there many distinct crystal-types, but combinations of two or more crystalline materials (alloys) give rise to various local geometric atomic patters. The already rich repertoire of such forms has recently been significantly enhanced by the advent of artificial crystal growth techniques (MBE, STM- atom positioning, etc.) that can create desired structural forms, such as superlattices and impurity clusters even in defiance of the rules of equilibrium thermodynamics. (2) At the same time, the fields of chemistry of nanostructures and physics of structural phase-transitions have long revealed that different atomic configurations generally lead to different physical properties even without altering the chemical makeup. While the most widely - known illustration of such ``form controls function'' rule is the dramatically different color, conductivity and hardness of the allotropical forms of pure carbon (diamond,graphite, C60), the physics of semiconductor superstructures and nanostructures is full of striking examples of how optical, magnetic and transport properties depend sensitively on atomic configuration. (3) Yet, the history of material research has generally occurred via accidental discoveries of material structures having interesting physical property (semiconductivity, ferromagnetism; superconductivity etc.). This begs the question: can this discovery process be inverted, i.e. can we first articulate a desired target physical property, then search (within a class) for the configuration that has this property? (4) The number of potentially interesting atomic configurations exhibits a combinatorial explosion, so even fast synthesis or fast computations can not survey all. (5) This talk describes the recent steps made by solid state theory + computational physics to address this ``Inverse Design'' (Franceschetti & Zunger, Nature, 402, 60 (1999) problem. I will show how Genetic Algorithms, in combination with efficient (``Order N'') solutions to the Pseudopotential Schrodinger equation allow us to investigate astronomical spaces of atomic configurations in search of the structure with a target physical property. Only a small fraction of all (˜ 10**14 in our case) configurations need to be examined. Physical properties are either calculated on-the-fly (if it's easy), or first ``Cluster-Expanded'' (if the theory is difficult). I will illustrate this Inverse Band Structure approach for (a) Design of required band-gaps in semiconductor superlattices; (b) architecture of impurity --clusters with desired optical properties (PRL 97, 046401, 2006) (c) search for configuration of magnetic ions in semiconductors that maximize the ferromagnetic Curie temperature (PRL, 97, 047202, 2006).

Invariant polarimetric contrast parameters of coherent light.

PubMed

Réfrégier, Philippe; Goudail, François

2002-06-01

Many applications use an active coherent illumination and analyze the variation of the polarization state of optical signals. However, as a result of the use of coherent light, these signals are generally strongly perturbed with speckle noise. This is the case, for example, for active polarimetric imaging systems that are useful for enhancing contrast between different elements in a scene. We propose a rigorous definition of the minimal set of parameters that characterize the difference between two coherent and partially polarized states. Indeed, two states of partially polarized light are a priori defined by eight parameters, for example, their two Stokes vectors. We demonstrate that the processing performance for such signal processing tasks as detection, localization, or segmentation of spatial or temporal polarization variations is uniquely determined by two scalar functions of these eight parameters. These two scalar functions are the invariant parameters that define the polarimetric contrast between two polarized states of coherent light. Different polarization configurations with the same invariant contrast parameters will necessarily lead to the same performance for a given task, which is a desirable quality for a rigorous contrast measure. The definition of these polarimetric contrast parameters simplifies the analysis and the specification of processing techniques for coherent polarimetric signals.

Adsorption properties of AlN on Si(111) surface: A density functional study

NASA Astrophysics Data System (ADS)

Yuan, Yinmei; Zuo, Ran; Mao, Keke; Tang, Binlong; Zhang, Zhou; Liu, Jun; Zhong, Tingting

2018-04-01

In the process of preparing GaN on Si substrate by MOCVD, an AlN buffer layer is very important. In this study, we conducted density functional theory calculations on the adsorption of AlN molecule on Si(111)-(2 × 2) surface, with the AlN molecule located horizontally or vertically above Si(111) surface at different adsorption sites. The calculations revealed that the lowest adsorption energy was at the N-top-Al-bridge site in the horizontal configuration, with the narrowest band gap, indicating that it was the most preferential adsorption growth status of AlN. In the vertical configurations, N adatom was more reactive and convenient to form bonds with the topmost Si atoms than Al adatom. When the N-end of the AlN molecule was located downward, the hollow site was the preferred adsorption site; when the Al-end was located downward, the bridge site was the most energetically favorable. Moreover, we investigated some electronic properties such as partial density of states, electron density difference, Mulliken populations, etc., revealing the microscale mechanism for AlN adsorption on Si(111) surface and providing theoretical support for adjusting the processing parameters during AlN or GaN production.

A low-cost, portable, micro-controlled device for multi-channel LED visual stimulation.

PubMed

Pinto, Marcos Antonio da Silva; de Souza, John Kennedy Schettino; Baron, Jerome; Tierra-Criollo, Carlos Julio

2011-04-15

Light emitting diodes (LEDs) are extensively used as light sources to investigate visual and visually related function and dysfunction. Here, we describe the design of a compact, low-cost, stand-alone LED-based system that enables the configuration, storage and presentation of elaborate visual stimulation paradigms. The core functionality of this system is provided by a microcontroller whose ultra-low power consumption makes it well suited for long lasting battery applications. The effective use of hardware resources is managed by multi-layered architecture software that provides an intuitive and user-friendly interface. In the configuration mode, different stimulation sequences can be created and memorized for ten channels, independently. LED-driving current output can be set either as continuous or pulse modulated, up to 500 Hz, by duty cycle adjustments. In run mode, multiple-channel stimulus sequences are automatically applied according to the pre-programmed protocol. Steady state visual evoked potentials were successfully recorded in five subjects with no visible electromagnetic interferences from the stimulator, demonstrating the efficacy of combining our prototyped equipment with electrophysiological techniques. Finally, we discuss a number of possible improvements for future development of our project. Copyright © 2011 Elsevier B.V. All rights reserved.

Tuning the tunneling magnetoresistance by using fluorinated graphene in graphene based magnetic junctions

NASA Astrophysics Data System (ADS)

Meena, Shweta; Choudhary, Sudhanshu

2017-12-01

Spin polarized properties of fluorinated graphene as tunnel barrier with CrO2 as two HMF electrodes are studied using first principle methods based on density functional theory. Fluorinated graphene with different fluorine coverages is explored as tunnel barriers in magnetic tunnel junctions. Density functional computation for different fluorine coverages imply that with increase in fluorine coverages, there is increase in band gap (Eg) of graphene, Eg ˜ 3.466 e V was observed when graphene sheet is fluorine adsorbed on both-side with 100% coverage (CF). The results of CF graphene are compared with C4F (fluorination on one-side of graphene sheet with 25% coverage) and out-of-plane graphene based magnetic tunnel junctions. On comparison of the results it is observed that CF graphene based structure offers high TMR ˜100%, and the transport of carrier is through tunneling as there are no transmission states near Fermi level. This suggests that graphene sheet with both-side fluorination with 100% coverages acts as a perfect insulator and hence a better barrier to the carriers which is due to negligible spin down current (I ↓ ) in both Parallel Configuration (PC) and Antiparallel Configuration (APC).

Design and Implementation of a Parallel Multivariate Ensemble Kalman Filter for the Poseidon Ocean General Circulation Model

NASA Technical Reports Server (NTRS)

Keppenne, Christian L.; Rienecker, Michele M.; Koblinsky, Chester (Technical Monitor)

2001-01-01

A multivariate ensemble Kalman filter (MvEnKF) implemented on a massively parallel computer architecture has been implemented for the Poseidon ocean circulation model and tested with a Pacific Basin model configuration. There are about two million prognostic state-vector variables. Parallelism for the data assimilation step is achieved by regionalization of the background-error covariances that are calculated from the phase-space distribution of the ensemble. Each processing element (PE) collects elements of a matrix measurement functional from nearby PEs. To avoid the introduction of spurious long-range covariances associated with finite ensemble sizes, the background-error covariances are given compact support by means of a Hadamard (element by element) product with a three-dimensional canonical correlation function. The methodology and the MvEnKF configuration are discussed. It is shown that the regionalization of the background covariances; has a negligible impact on the quality of the analyses. The parallel algorithm is very efficient for large numbers of observations but does not scale well beyond 100 PEs at the current model resolution. On a platform with distributed memory, memory rather than speed is the limiting factor.

Seniority and orbital symmetry as tools for establishing a full configuration interaction hierarchy.

PubMed

Bytautas, Laimutis; Henderson, Thomas M; Jiménez-Hoyos, Carlos A; Ellis, Jason K; Scuseria, Gustavo E

2011-07-28

We explore the concept of seniority number (defined as the number of unpaired electrons in a determinant) when applied to the problem of electron correlation in atomic and molecular systems. Although seniority is a good quantum number only for certain model Hamiltonians (such as the pairing Hamiltonian), we show that it provides a useful partitioning of the electronic full configuration interaction (FCI) wave function into rapidly convergent Hilbert subspaces whose weight diminishes as its seniority number increases. The primary focus of this study is the adequate description of static correlation effects. The examples considered are the ground states of the helium, beryllium, and neon atoms, the symmetric dissociation of the N(2) and CO(2) molecules, as well as the symmetric dissociation of an H(8) hydrogen chain. It is found that the symmetry constraints that are normally placed on the spatial orbitals greatly affect the convergence rate of the FCI expansion. The energy relevance of the seniority zero sector (determinants with all paired electrons) increases dramatically if orbitals of broken spatial symmetry (as those commonly used for Hubbard Hamiltonian studies) are allowed in the wave function construction. © 2011 American Institute of Physics

Maximum-Entropy Inference with a Programmable Annealer

PubMed Central

Chancellor, Nicholas; Szoke, Szilard; Vinci, Walter; Aeppli, Gabriel; Warburton, Paul A.

2016-01-01

Optimisation problems typically involve finding the ground state (i.e. the minimum energy configuration) of a cost function with respect to many variables. If the variables are corrupted by noise then this maximises the likelihood that the solution is correct. The maximum entropy solution on the other hand takes the form of a Boltzmann distribution over the ground and excited states of the cost function to correct for noise. Here we use a programmable annealer for the information decoding problem which we simulate as a random Ising model in a field. We show experimentally that finite temperature maximum entropy decoding can give slightly better bit-error-rates than the maximum likelihood approach, confirming that useful information can be extracted from the excited states of the annealer. Furthermore we introduce a bit-by-bit analytical method which is agnostic to the specific application and use it to show that the annealer samples from a highly Boltzmann-like distribution. Machines of this kind are therefore candidates for use in a variety of machine learning applications which exploit maximum entropy inference, including language processing and image recognition. PMID:26936311

Transport phenomena in helical edge state interferometers: A Green's function approach

NASA Astrophysics Data System (ADS)

Rizzo, Bruno; Arrachea, Liliana; Moskalets, Michael

2013-10-01

We analyze the current and the shot noise of an electron interferometer made of the helical edge states of a two-dimensional topological insulator within the framework of nonequilibrium Green's functions formalism. We study, in detail, setups with a single and with two quantum point contacts inducing scattering between the different edge states. We consider processes preserving the spin as well as the effect of spin-flip scattering. In the case of a single quantum point contact, a simple test based on the shot-noise measurement is proposed to quantify the strength of the spin-flip scattering. In the case of two single point contacts with the additional ingredient of gate voltages applied within a finite-size region at the top and bottom edges of the sample, we identify two types of interference processes in the behavior of the currents and the noise. One such process is analogous to that taking place in a Fabry-Pérot interferometer, while the second one corresponds to a configuration similar to a Mach-Zehnder interferometer. In the helical interferometer, these two processes compete.

On the photoisomerization of 5-hydroxytropolone: An ab initio and nuclear wave function study

NASA Astrophysics Data System (ADS)

Paz, Juan J.; Moreno, Miquel; Lluch, José M.

1997-10-01

In this paper we perform ab initio calculations for the stable conformations and the transition states for the isomerization processes in 5-hydroxytropolone in both the ground (S0) and first excited (S1) singlet electronic states. The Hartree-Fock self-consistent field (SCF) level and a complete active space SCF (CASSCF) level for S0 are considered, whereas the configuration interaction all single excitation method (CIS) and the CASSCF levels are used to deal with the S1 state. Energies are reevaluated at all levels through perturbation theory up to second order: Møller-Plesset for the Hartree-Fock and CIS methods, and the CASPT2 method for CAS results. The ab initio results are then used to perform different monodimensional fits to the potential energy surfaces in order to analyze the wave functions for the nuclear motions in both electronic states. Our best results predict that for the S0 state two stable conformers, syn and anti, can exist in thermal equilibrium. In accordance with experimental expectations the syn isomer is the most stable. As for the S1 state, and again in accord with experimental spectroscopical data, the order of stability reverses, the anti being the most stable. A more interesting result is that analysis of the nuclear wave functions shows an important syn-anti mixing in the S1 state that does not appear in S0. This result explains the appearance of syn-anti and anti-syn crossover transitions observed in the electronic spectra of 5-hydroxytropolone so that syn-anti reaction may take place through photoisomerization.

Space station functional relationships analysis

NASA Technical Reports Server (NTRS)

Tullis, Thomas S.; Bied, Barbra R.

1988-01-01

A systems engineering process is developed to assist Space Station designers to understand the underlying operational system of the facility so that it can be physically arranged and configured to support crew productivity. The study analyzes the operational system proposed for the Space Station in terms of mission functions, crew activities, and functional relationships in order to develop a quantitative model for evaluation of interior layouts, configuration, and traffic analysis for any Station configuration. Development of the model involved identification of crew functions, required support equipment, criteria of assessing functional relationships, and tools for analyzing functional relationship matrices, as well as analyses of crew transition frequency, sequential dependencies, support equipment requirements, potential for noise interference, need for privacy, and overall compatability of functions. The model can be used for analyzing crew functions for the Initial Operating Capability of the Station and for detecting relationships among these functions. Note: This process (FRA) was used during Phase B design studies to test optional layouts of the Space Station habitat module. The process is now being automated as a computer model for use in layout testing of the Space Station laboratory modules during Phase C.

The use of multidimensional scaling for facilities layout - An application to the design of the Space Station

NASA Technical Reports Server (NTRS)

Tullis, Thomas S.; Bied Sperling, Barbra; Steinberg, A. L.

1986-01-01

Before an optimum layout of the facilities for the proposed Space Station can be designed, it is necessary to understand the functions that will be performed by the Space Station crew and the relationships among those functions. Five criteria for assessing functional relationships were identified. For each of these criteria, a matrix representing the degree of association of all pairs of functions was developed. The key to making inferences about the layout of the Space Station from these matrices was the use of multidimensional scaling (MDS). Applying MDS to these matrices resulted in spatial configurations of the crew functions in which smaller distances in the MDS configuration reflected closer associations. An MDS analysis of a composite matrix formed by combining the five individual matrices resulted in two dimensions that describe the configuration: a 'private-public' dimension and a 'group-individual' dimension. Seven specific recommendations for Space Station layout were derived from analyses of the MDS configurations. Although these techniques have been applied to the design of the Space Station, they can be applied to the design of any facility where people live or work.

Higher Intelligence Is Associated with Less Task-Related Brain Network Reconfiguration

PubMed Central

Cole, Michael W.

2016-01-01

The human brain is able to exceed modern computers on multiple computational demands (e.g., language, planning) using a small fraction of the energy. The mystery of how the brain can be so efficient is compounded by recent evidence that all brain regions are constantly active as they interact in so-called resting-state networks (RSNs). To investigate the brain's ability to process complex cognitive demands efficiently, we compared functional connectivity (FC) during rest and multiple highly distinct tasks. We found previously that RSNs are present during a wide variety of tasks and that tasks only minimally modify FC patterns throughout the brain. Here, we tested the hypothesis that, although subtle, these task-evoked FC updates from rest nonetheless contribute strongly to behavioral performance. One might expect that larger changes in FC reflect optimization of networks for the task at hand, improving behavioral performance. Alternatively, smaller changes in FC could reflect optimization for efficient (i.e., small) network updates, reducing processing demands to improve behavioral performance. We found across three task domains that high-performing individuals exhibited more efficient brain connectivity updates in the form of smaller changes in functional network architecture between rest and task. These smaller changes suggest that individuals with an optimized intrinsic network configuration for domain-general task performance experience more efficient network updates generally. Confirming this, network update efficiency correlated with general intelligence. The brain's reconfiguration efficiency therefore appears to be a key feature contributing to both its network dynamics and general cognitive ability. SIGNIFICANCE STATEMENT The brain's network configuration varies based on current task demands. For example, functional brain connections are organized in one way when one is resting quietly but in another way if one is asked to make a decision. We found that the efficiency of these updates in brain network organization is positively related to general intelligence, the ability to perform a wide variety of cognitively challenging tasks well. Specifically, we found that brain network configuration at rest was already closer to a wide variety of task configurations in intelligent individuals. This suggests that the ability to modify network connectivity efficiently when task demands change is a hallmark of high intelligence. PMID:27535904

Valence ionized states of iron pentacarbonyl and eta5-cyclopentadienyl cobalt dicarbonyl studied by symmetry-adapted cluster-configuration interaction calculation and collision-energy resolved Penning ionization electron spectroscopy.

PubMed

Fukuda, Ryoichi; Ehara, Masahiro; Nakatsuji, Hiroshi; Kishimoto, Naoki; Ohno, Koichi

2010-02-28

Valence ionized states of iron pentacarbonyl Fe(CO)(5) and eta(5)-cyclopentadienyl cobalt dicarbonyl Co(eta(5)-C(5)H(5))(CO)(2) have been studied by ultraviolet photoelectron spectroscopy, two-dimensional Penning ionization electron spectroscopy (2D-PIES), and symmetry-adapted cluster-configuration interaction calculations. Theory provided reliable assignments for the complex ionization spectra of these molecules, which have metal-carbonyl bonds. Theoretical ionization energies agreed well with experimental observations and the calculated wave functions could explain the relative intensities of PIES spectra. The collision-energy dependence of partial ionization cross sections (CEDPICS) was obtained by 2D-PIES. To interpret these CEDPICS, the interaction potentials between the molecules and a Li atom were examined in several coordinates by calculations. The relation between the slope of the CEDPICS and the electronic structure of the ionized states, such as molecular symmetry and the spatial distribution of ionizing orbitals, was analyzed. In Fe(CO)(5), an attractive interaction was obtained for the equatorial CO, while the interaction for the axial CO direction was repulsive. For Co(eta(5)-C(5)H(5))(CO)(2), the interaction potential in the direction of both Co-C-O and Co-Cp ring was attractive. These anisotropic interactions and ionizing orbital distributions consistently explain the relative slopes of the CEDPICS.

Critical dynamic approach to stationary states in complex systems

NASA Astrophysics Data System (ADS)

Rozenfeld, A. F.; Laneri, K.; Albano, E. V.

2007-04-01

A dynamic scaling Ansatz for the approach to stationary states in complex systems is proposed and tested by means of extensive simulations applied to both the Bak-Sneppen (BS) model, which exhibits robust Self-Organised Critical (SOC) behaviour, and the Game of Life (GOL) of J. Conway, whose critical behaviour is under debate. Considering the dynamic scaling behaviour of the density of sites (ρ(t)), it is shown that i) by starting the dynamic measurements with configurations such that ρ(t=0) →0, one observes an initial increase of the density with exponents θ= 0.12(2) and θ= 0.11(2) for the BS and GOL models, respectively; ii) by using initial configurations with ρ(t=0) →1, the density decays with exponents δ= 0.47(2) and δ= 0.28(2) for the BS and GOL models, respectively. It is also shown that the temporal autocorrelation decays with exponents Ca = 0.35(2) (Ca = 0.35(5)) for the BS (GOL) model. By using these dynamically determined critical exponents and suitable scaling relationships, we also obtain the dynamic exponents z = 2.10(5) (z = 2.10(5)) for the BS (GOL) model. Based on this evidence we conclude that the dynamic approach to stationary states of the investigated models can be described by suitable power-law functions of time with well-defined exponents.

Motor planning under temporal uncertainty is suboptimal when the gain function is asymmetric

PubMed Central

Ota, Keiji; Shinya, Masahiro; Kudo, Kazutoshi

2015-01-01

For optimal action planning, the gain/loss associated with actions and the variability in motor output should both be considered. A number of studies make conflicting claims about the optimality of human action planning but cannot be reconciled due to their use of different movements and gain/loss functions. The disagreement is possibly because of differences in the experimental design and differences in the energetic cost of participant motor effort. We used a coincident timing task, which requires decision making with constant energetic cost, to test the optimality of participant's timing strategies under four configurations of the gain function. We compared participant strategies to an optimal timing strategy calculated from a Bayesian model that maximizes the expected gain. We found suboptimal timing strategies under two configurations of the gain function characterized by asymmetry, in which higher gain is associated with higher risk of zero gain. Participants showed a risk-seeking strategy by responding closer than optimal to the time of onset/offset of zero gain. Meanwhile, there was good agreement of the model with actual performance under two configurations of the gain function characterized by symmetry. Our findings show that human ability to make decisions that must reflect uncertainty in one's own motor output has limits that depend on the configuration of the gain function. PMID:26236227

Resonant two-photon ionization spectroscopy of jet-cooled UN: determination of the ground state.

PubMed

Matthew, Daniel J; Morse, Michael D

2013-05-14

The optical transitions of supersonically cooled uranium nitride (UN) have been investigated in the range from 19,200 to 23,900 cm(-1) using resonant two-photon ionization spectroscopy. A large number of bands have been observed, of which seven have been rotationally resolved and analyzed. All are found to arise from the same state, which is presumably the ground state of the molecule. From the analysis of the bands, the ground state has Ω = 3.5, with a bond length of 1.7650(12) Å. Comparisons to the known isovalent molecules are made, and the variations in ground state configuration are explained in terms of the configurational reordering that occurs with changes in the nuclear and ligand charges. It is concluded that the UN molecule is best considered as a U(3+)N(3-) species in which the closed shell nitride ligand interacts with a U(3+) ion. The ground state of the molecule derives from a U(3+) ion in its 7s(1)5f 2) atomic configuration.

Accelerating the Convergence of Replica Exchange Simulations Using Gibbs Sampling and Adaptive Temperature Sets

DOE PAGES

Vogel, Thomas; Perez, Danny

2015-08-28

We recently introduced a novel replica-exchange scheme in which an individual replica can sample from states encountered by other replicas at any previous time by way of a global configuration database, enabling the fast propagation of relevant states through the whole ensemble of replicas. This mechanism depends on the knowledge of global thermodynamic functions which are measured during the simulation and not coupled to the heat bath temperatures driving the individual simulations. Therefore, this setup also allows for a continuous adaptation of the temperature set. In this paper, we will review the new scheme and demonstrate its capability. Furthermore, themore » method is particularly useful for the fast and reliable estimation of the microcanonical temperature T(U) or, equivalently, of the density of states g(U) over a wide range of energies.« less

Applications and requirements for real-time simulators in ground-test facilities

NASA Technical Reports Server (NTRS)

Arpasi, Dale J.; Blech, Richard A.

1986-01-01

This report relates simulator functions and capabilities to the operation of ground test facilities, in general. The potential benefits of having a simulator are described to aid in the selection of desired applications for a specific facility. Configuration options for integrating a simulator into the facility control system are discussed, and a logical approach to configuration selection based on desired applications is presented. The functional and data path requirements to support selected applications and configurations are defined. Finally, practical considerations for implementation (i.e., available hardware and costs) are discussed.

Transcranial direct current stimulation in mild cognitive impairment: Behavioral effects and neural mechanisms.

PubMed

Meinzer, Marcus; Lindenberg, Robert; Phan, Mai Thy; Ulm, Lena; Volk, Carina; Flöel, Agnes

2015-09-01

The long preclinical phase of Alzheimer's disease provides opportunities for potential disease-modifying interventions in prodromal stages such as mild cognitive impairment (MCI). Anodal transcranial direct current stimulation (anodal-tDCS), with its potential to enhance neuroplasticity, may allow improving cognition in MCI. In a double-blind, cross-over, sham-controlled study, anodal-tDCS was administered to the left inferior frontal cortex during task-related and resting-state functional magnetic resonance imaging (fMRI) to assess its impact on cognition and brain functions in MCI. During sham stimulation, MCI patients produced fewer correct semantic-word-retrieval responses than matched healthy controls, which was associated with hyperactivity in bilateral prefrontal regions. Anodal-tDCS significantly improved performance to the level of controls, reduced task-related prefrontal hyperactivity and resulted in "normalization" of abnormal network configuration during resting-state fMRI. Anodal-tDCS exerts beneficial effects on cognition and brain functions in MCI, thereby providing a framework to test whether repeated stimulation sessions may yield sustained reversal of cognitive deficits. Copyright © 2015 The Alzheimer's Association. Published by Elsevier Inc. All rights reserved.

The calculated rovibronic spectrum of scandium hydride, ScH

NASA Astrophysics Data System (ADS)

Lodi, Lorenzo; Yurchenko, Sergei N.; Tennyson, Jonathan

2015-07-01

The electronic structure of six low-lying electronic states of scandium hydride, X 1Σ+, a 3Δ, b 3Π, A 1Δ, c 3Σ+ and B 1Π, is studied using multi-reference configuration interaction as a function of bond length. Diagonal and off-diagonal dipole moment, spin-orbit coupling and electronic angular momentum curves are also computed. The results are benchmarked against experimental measurements and calculations on atomic scandium. The resulting curves are used to compute a line list of molecular rovibronic transitions for 45ScH.

Soil Electromagnetic Properties and Metal Detector Performance: Theory and Measurement

DTIC Science & Technology

2008-11-17

configuration on 51 a uniform conductive half-space are predicted by the following relation reported by Oldenburg (1978) S(r, z) = s(r1, z)− s(r2, z)− s(r3...where γQ denotes an instrument-specific scaling factor. In complete analogy with sensitivity functions described for quadrapole electrode ar- rays ...www.bartington.com/media/aedd335c/om0408%20MS2%20v46.pdf Billings, S.D., Pasion, L.R. and Oldenburg , D.W., 2003, Characterizing magnetic soils: state of the art and

iCI: Iterative CI toward full CI.

PubMed

Liu, Wenjian; Hoffmann, Mark R

2016-03-08

It is shown both theoretically and numerically that the minimal multireference configuration interaction (CI) approach [Liu, W.; Hoffmann, M. R. Theor. Chem. Acc. 2014, 133, 1481] converges quickly and monotonically from above to full CI by updating the primary, external, and secondary states that describe the respective static, dynamic, and again static components of correlation iteratively, even when starting with a rather poor description of a strongly correlated system. In short, the iterative CI (iCI) is a very effective means toward highly correlated wave functions and, ultimately, full CI.

Ovonic type switching in tin selenide thin films

NASA Technical Reports Server (NTRS)

Baxter, C. R.; Mclennan, W. D.

1975-01-01

Amorphous tin selenide thin films which possess Ovonic type switching properties are fabricated using vacuum deposition techniques. The devices are fabricated in a planar configuration and consist of amorphous tin selenide deposited over silver contacts. Results obtained indicate that Ovonic type memory switching does occur in these films with the energy density required for switching from a high impedance to a low impedance state being dependent on the spacing between the electrodes of the device. There is also a strong implication that the switching is a function of the magnitude of the applied voltage pulse.

Hydrogen atom abstraction from aldehydes - OH + H2CO and O + H2CO

NASA Technical Reports Server (NTRS)

Dupuis, M.; Lester, W. A., Jr.

1984-01-01

The essential features of the potential energy surfaces governing hydrogen abstraction from formaldehyde by oxygen atom and hydroxyl radical have been characterized with ab inito multiconfiguration Hartree-Fock (MCHF) and configuration interaction (CI) wave functions. The results are consistent with a very small activation energy for the OH + H2CO reaction, and an activation energy of a few kcal/mol for the O + H2CO reaction. In the transition state structure of both systems, the attacking oxygen atom is nearly collinear with the attacked CH bond.

A new configurational bias scheme for sampling supramolecular structures

NASA Astrophysics Data System (ADS)

De Gernier, Robin; Curk, Tine; Dubacheva, Galina V.; Richter, Ralf P.; Mognetti, Bortolo M.

2014-12-01

We present a new simulation scheme which allows an efficient sampling of reconfigurable supramolecular structures made of polymeric constructs functionalized by reactive binding sites. The algorithm is based on the configurational bias scheme of Siepmann and Frenkel and is powered by the possibility of changing the topology of the supramolecular network by a non-local Monte Carlo algorithm. Such a plan is accomplished by a multi-scale modelling that merges coarse-grained simulations, describing the typical polymer conformations, with experimental results accounting for free energy terms involved in the reactions of the active sites. We test the new algorithm for a system of DNA coated colloids for which we compute the hybridisation free energy cost associated to the binding of tethered single stranded DNAs terminated by short sequences of complementary nucleotides. In order to demonstrate the versatility of our method, we also consider polymers functionalized by receptors that bind a surface decorated by ligands. In particular, we compute the density of states of adsorbed polymers as a function of the number of ligand-receptor complexes formed. Such a quantity can be used to study the conformational properties of adsorbed polymers useful when engineering adsorption with tailored properties. We successfully compare the results with the predictions of a mean field theory. We believe that the proposed method will be a useful tool to investigate supramolecular structures resulting from direct interactions between functionalized polymers for which efficient numerical methodologies of investigation are still lacking.

Droplets on liquid surfaces: Dual equilibrium states and their energy barrier

NASA Astrophysics Data System (ADS)

Shabani, Roxana; Kumar, Ranganathan; Cho, Hyoung J.

2013-05-01

Floating aqueous droplets were formed at oil-air interface, and two stable configurations of (i) non-coalescent droplet and (ii) cap/bead droplet were observed. General solutions for energy and force analysis were obtained for both configurations and were shown to be in good agreement with the experimental observations. The energy barrier obtained for transition from configuration (i) to configuration (ii) was correlated to the droplet release height and the probability of non-coalescent droplet formation.

The Full Story of the Electron Configurations of the Transition Elements

ERIC Educational Resources Information Center

Schwarz, W. H. Eugen

2010-01-01

The dominant electronic valence configurations of atoms in chemical substances of a transition element of group "G" in period "n" is ("n" - 1)d[superscript "G"]"n"s[superscript 0]. Transition-metal chemistry is d orbital chemistry. In contrast, the ground states of free, unbound atoms derive, in most cases, from configurations ("n" -…

An Analysis of Naval Aviation Configuration Status Accounting.

DTIC Science & Technology

1983-12-01

Audit Service Report T30211, Multilocation Audit of Configuration Management of Aeronautical Equipment, 17 August 1982. 18. United States General... Audit and Review .......... 27 III. CONFIGURATION MANAGEMENT STATUS ACCOUNTING WITHIN THE DEPARTMENT OF DEFENSE ........................... 29 A. DOD...included published ar- ticles written by both military and private industry managers, technical papers delivered at symposia and conferences, Naval Audit

Healing Through States of Consciousness: Animal Sacrifice and Christian Prayer Among the Kachin in Southwest China.

PubMed

Zhang, Wenyi

2016-01-01

Healing rituals can be understood in terms of configurations of two states of consciousness-a culturally elaborated everyday waking consciousness, and an enhanced and culturally elaborated state of consciousness. Two healing rituals performed by the ethnic Kachin in Southwest China differentiate these two states of consciousness in their theories of life and death. The first ritual, animal sacrifice, employs the ordinary consciousness, including will and expectation, of participants through the enhanced state of consciousness of the ritual officiant. The second, Christian prayer, utilizes the enhanced consciousness of Christian Congregation to achieve psychic transformation. These two rituals maneuver different configurations of the two states of consciousness in achieving healing efficacy.

Molecular Electronic Terms and Molecular Orbital Configurations.

ERIC Educational Resources Information Center

Mazo, R. M.

1990-01-01

Discussed are the molecular electronic terms which can arise from a given electronic configuration. Considered are simple cases, molecular states, direct products, closed shells, and open shells. Two examples are provided. (CW)

The Renner effect in triatomic molecules with application to CH+, MgNC and NH2.

PubMed

Jensen, Per; Odaka, Tina Erica; Kraemer, W P; Hirano, Tsuneo; Bunker, P R

2002-03-01

We have developed a computational procedure, based on the variational method, for the calculation of the rovibronic energies of a triatomic molecule in an electronic state that become degenerate at the linear nuclear configuration. In such an electronic state the coupling caused by the electronic orbital angular momentum is very significant and it is called the Renner effect. We include it, and the effect of spin-orbit coupling, in our program. We have developed the procedure to the point where spectral line intensities can be calculated so that absorption and emission spectra can be simulated. In order to gain insight into the nature of the eigenfunctions, we have introduced and calculated the overall bending probability density function f(p) of the states. By projecting the eigenfunctions onto the Born-Oppenheimer basis, we have determined the probability density functions f+(rho) and f-(rho) associated with the individual Born-Oppenheimer states phi(-)elec and phi(+)elec. At a given temperature the Boltzmann averaged value of the f(p) over all the eigenstates gives the bending probability distribution function F(rho), and this can be related to the result of a Coulomb Explosion Imaging (CEI) experiment. We review our work and apply it to the molecules CH2+, MgNC and NH2, all of which are of astrophysical interest.

Rogue waves driven by polarization instabilities in a long ring fiber oscillator

NASA Astrophysics Data System (ADS)

Kolpakov, S. A.; Kbashi, Hani; Sergeyev, Sergey

2017-05-01

We present an experimental and theoretical results of a study of a complex nonlinear polarization dynamics in a passively self-mode-locked erbium-doped fiber oscillator implemented in a ring configuration and operating near lasing threshold. The theoretical model consists of seven coupled non-linear equations and takes into account both orthogonal states of polarizations in the fiber. The experiment confirmed the existence of seven eigenfrequencies, predicted by the model due to polarization instability near lasing threshold. By adjusting the state of polarization of the pump and in-cavity birefringence we changed some eigenfrequencies from being different (non-degenerate state) to matching (degenerate state). The non-degenerate states of oscillator lead to the L-shaped probability distribution function and true rogue wave regime with a positive dominant Lyapunov exponent value between 1.4 and 2.6. Small detuning from partially degenerate case also leads to L-shaped probability distribution function with the tail trespassing eight standard deviations threshold, giving periodic patterns of pulses along with positive dominant Lyapunov exponent of a filtered signal between 0.6 and 3.2. The partial degeneration, in turn, guides to quasi-symmetric distribution and the value of dominant Lyapunov exponent of 42 which is a typical value for systems with a source of the strongly nonhomogeneous external noise.

Design and implementation of a programming circuit in radiation-hardened FPGA

NASA Astrophysics Data System (ADS)

Lihua, Wu; Xiaowei, Han; Yan, Zhao; Zhongli, Liu; Fang, Yu; Chen, Stanley L.

2011-08-01

We present a novel programming circuit used in our radiation-hardened field programmable gate array (FPGA) chip. This circuit provides the ability to write user-defined configuration data into an FPGA and then read it back. The proposed circuit adopts the direct-access programming point scheme instead of the typical long token shift register chain. It not only saves area but also provides more flexible configuration operations. By configuring the proposed partial configuration control register, our smallest configuration section can be conveniently configured as a single data and a flexible partial configuration can be easily implemented. The hierarchical simulation scheme, optimization of the critical path and the elaborate layout plan make this circuit work well. Also, the radiation hardened by design programming point is introduced. This circuit has been implemented in a static random access memory (SRAM)-based FPGA fabricated by a 0.5 μm partial-depletion silicon-on-insulator CMOS process. The function test results of the fabricated chip indicate that this programming circuit successfully realizes the desired functions in the configuration and read-back. Moreover, the radiation test results indicate that the programming circuit has total dose tolerance of 1 × 105 rad(Si), dose rate survivability of 1.5 × 1011 rad(Si)/s and neutron fluence immunity of 1 × 1014 n/cm2.

Electrochemical thermodynamic measurement system

DOEpatents

Reynier, Yvan [Meylan, FR; Yazami, Rachid [Los Angeles, CA; Fultz, Brent T [Pasadena, CA

2009-09-29

The present invention provides systems and methods for accurately characterizing thermodynamic and materials properties of electrodes and electrochemical energy storage and conversion systems. Systems and methods of the present invention are configured for simultaneously collecting a suite of measurements characterizing a plurality of interconnected electrochemical and thermodynamic parameters relating to the electrode reaction state of advancement, voltage and temperature. Enhanced sensitivity provided by the present methods and systems combined with measurement conditions that reflect thermodynamically stabilized electrode conditions allow very accurate measurement of thermodynamic parameters, including state functions such as the Gibbs free energy, enthalpy and entropy of electrode/electrochemical cell reactions, that enable prediction of important performance attributes of electrode materials and electrochemical systems, such as the energy, power density, current rate and the cycle life of an electrochemical cell.

Stable heavy pentaquarks in constituent models

NASA Astrophysics Data System (ADS)

Richard, J.-M.; Valcarce, A.; Vijande, J.

2017-11-01

It is shown that standard constituent quark models produce (c bar cqqq) hidden-charm pentaquarks, where c denotes the charmed quark and q a light quark, which lie below the lowest threshold for spontaneous dissociation and thus are stable in the limit where the internal c bar c annihilation is neglected. The binding is a cooperative effect of the chromoelectric and chromomagnetic components of the interaction, and it disappears in the static limit with a pure chromoelectric potential. Their wave function contains color sextet and color octet configurations for the subsystems and can hardly be reduced to a molecular state made of two interacting hadrons. These pentaquark states could be searched for in the experiments having discovered or confirmed the hidden-charm meson and baryon resonances.

First-principles study on ferromagnetism in double perovskite Sr2AlTaO6 doped with Cu or Zn at B sites

NASA Astrophysics Data System (ADS)

Li, Y. D.; Wang, C. C.; Guo, Y. M.; Yu, Y.; Lu, Q. L.; Huang, S. G.; Li, Q. J.; Wang, H.; Cheng, R. L.; Liu, C. S.

2018-05-01

The possibilities of ferromagnetism induced by nonmagnetic dopants (Cu, Zn) in double perovskite Sr2AlTaO6 at B sites are investigated by density functional theory. Calculations reveal that substitutions at Ta-site tend to form high spin electronic configurations and could induce ferromagnetism which can be attributed to the hole-mediated p- d hybridization between Cu (or Zn) eg states and the neighboring O 2p states. The dopants preferably substitute at Al-site and adopt low spin electronic structures. Due to the smaller hole concentration and weaker covalent intensity, Sr2AlTaO6 with dopants at Al-site exhibits p-type metallic semiconductors without spin polarization.

Design review of fluid film bearing testers

NASA Technical Reports Server (NTRS)

Scharrer, Joseph K.

1993-01-01

The designs of three existing testers (Hybrid Bearing Tester, OTV Bearing Tester, and Long Life Bearing Tester) owned by NASA were reviewed for their capability to serve as a multi-purpose cryogenic fluid film bearing tester. The primary tester function is the validation of analytical predictions for fluid film bearing steady state and dynamic performance. Evaluation criteria were established for test bearing configurations, test fluids, instrumentation, and test objectives. Each tester was evaluated with respect to these criteria. A determination was made of design improvements which would allow the testers to meet the stated criteria. The cost and time required to make the design changes were estimated. A recommendation based on the results of this study was made to proceed with the Hybrid Bearing Tester.

Aeroelastic Tailoring of Transport Aircraft Wings: State-of-the-Art and Potential Enabling Technologies

NASA Technical Reports Server (NTRS)

Jutte, Christine; Stanford, Bret K.

2014-01-01

This paper provides a brief overview of the state-of-the-art for aeroelastic tailoring of subsonic transport aircraft and offers additional resources on related research efforts. Emphasis is placed on aircraft having straight or aft swept wings. The literature covers computational synthesis tools developed for aeroelastic tailoring and numerous design studies focused on discovering new methods for passive aeroelastic control. Several new structural and material technologies are presented as potential enablers of aeroelastic tailoring, including selectively reinforced materials, functionally graded materials, fiber tow steered composite laminates, and various nonconventional structural designs. In addition, smart materials and structures whose properties or configurations change in response to external stimuli are presented as potential active approaches to aeroelastic tailoring.

Hierarchical auto-configuration addressing in mobile ad hoc networks (HAAM)

NASA Astrophysics Data System (ADS)

Ram Srikumar, P.; Sumathy, S.

2017-11-01

Addressing plays a vital role in networking to identify devices uniquely. A device must be assigned with a unique address in order to participate in the data communication in any network. Different protocols defining different types of addressing are proposed in literature. Address auto-configuration is a key requirement for self organizing networks. Existing auto-configuration based addressing protocols require broadcasting probes to all the nodes in the network before assigning a proper address to a new node. This needs further broadcasts to reflect the status of the acquired address in the network. Such methods incur high communication overheads due to repetitive flooding. To address this overhead, a new partially stateful address allocation scheme, namely Hierarchical Auto-configuration Addressing (HAAM) scheme is extended and proposed. Hierarchical addressing basically reduces latency and overhead caused during address configuration. Partially stateful addressing algorithm assigns addresses without the need for flooding and global state awareness, which in turn reduces the communication overhead and space complexity respectively. Nodes are assigned addresses hierarchically to maintain the graph of the network as a spanning tree which helps in effectively avoiding the broadcast storm problem. Proposed algorithm for HAAM handles network splits and merges efficiently in large scale mobile ad hoc networks incurring low communication overheads.

Spectroscopic and structural investigation for the ground and excited states of CaNa+ molecular ion

NASA Astrophysics Data System (ADS)

Jellali, Soulef; Habli, Héla; Mejrissi, Leila; Hamdi, Rafika; Oujia, Brahim; Xavier Gadéa, Florent

2018-04-01

In the current theoretical study, we investigated several electronic states correlated with the {Ca+Na+} and {Ca++Na} asymptotic limits of different symmetries (Σ+, Π, Δ). Our calculations were based on ab intio method using semi-empirical pseudo-potential theory of both cores Na+ and Ca2+ and Full Configuration Interaction (FCI). Hence, we computed the adiabatic potential energy curves (PECs) and vibrational levels of the ground state along with several higher states of (CaNa)+ molecular ion. From these curves, we extracted all related spectroscopic parameters (De, D0, Te, Re, Be, ωe and ωeχe). Dipolar properties of (CaNa)+ such as Permanent and Transition Dipole Moments (PDM, TDM) were determined and analyzed. Numerous Avoided Crossings (ACs) were detected in PECs and their reflections were clearly observed in PDM and TDM functions. The strong interactions could lead to significant charge or excitation transfer for atom-ion collisions in the diverse charge or excited states.

1. BLOWER (EXTERIOR CONFIGURATION). Hot Springs National Park Bathhouse ...

Library of Congress Historic Buildings Survey, Historic Engineering Record, Historic Landscapes Survey

1. BLOWER (EXTERIOR CONFIGURATION). - Hot Springs National Park Bathhouse Row, Maurice Bathhouse: Mechanical & Piping Systems, State Highway 7, 1 mile north of U.S. Highway 70, Hot Springs, Garland County, AR

GI-conf: A configuration tool for the GI-cat distributed catalog

NASA Astrophysics Data System (ADS)

Papeschi, F.; Boldrini, E.; Bigagli, L.; Mazzetti, P.

2009-04-01

In this work we present a configuration tool for the GI-cat. In an Service-Oriented Architecture (SOA) framework, GI-cat implements a distributed catalog service providing advanced capabilities, such as: caching, brokering and mediation functionalities. GI-cat applies a distributed approach, being able to distribute queries to the remote service providers of interest in an asynchronous style, and notifies the status of the queries to the caller implementing an incremental feedback mechanism. Today, GI-cat functionalities are made available through two standard catalog interfaces: the OGC CSW ISO and CSW Core Application Profiles. However, two other interfaces are under testing: the CIM and the EO Extension Packages of the CSW ebRIM Application Profile. GI-cat is able to interface a multiplicity of discovery and access services serving heterogeneous Earth and Space Sciences resources. They include international standards like the OGC Web Services -i.e. OGC CSW, WCS, WFS and WMS, as well as interoperability arrangements (i.e. community standards) such as: UNIDATA THREDDS/OPeNDAP, SeaDataNet CDI (Common Data Index), GBIF (Global Biodiversity Information Facility) services, and SibESS-C infrastructure services. GI-conf implements user-friendly configuration tool for GI-cat. This is a GUI application that employs a visual and very simple approach to configure both the GI-cat publishing and distribution capabilities, in a dynamic way. The tool allows to set one or more GI-cat configurations. Each configuration consists of: a) the catalog standards interfaces published by GI-cat; b) the resources (i.e. services/servers) to be accessed and mediated -i.e. federated. Simple icons are used for interfaces and resources, implementing a user-friendly visual approach. The main GI-conf functionalities are: • Interfaces and federated resources management: user can set which interfaces must be published; besides, she/he can add a new resource, update or remove an already federated resource. • Multiple configuration management: multiple GI-cat configurations can be defined; every configuration identifies a set of published interfaces and a set of federated resources. Configurations can be edited, added, removed, exported, and even imported. • HTML report creation: an HTML report can be created, showing the current active GI-cat configuration, including the resources that are being federated and the published interface endpoints. The configuration tool is shipped with GI-cat and can be used to configure the service after its installation is completed.

Programmable superpositions of Ising configurations

NASA Astrophysics Data System (ADS)

Sieberer, Lukas M.; Lechner, Wolfgang

2018-05-01

We present a framework to prepare superpositions of bit strings, i.e., many-body spin configurations, with deterministic programmable probabilities. The spin configurations are encoded in the degenerate ground states of the lattice-gauge representation of an all-to-all connected Ising spin glass. The ground-state manifold is invariant under variations of the gauge degrees of freedom, which take the form of four-body parity constraints. Our framework makes use of these degrees of freedom by individually tuning them to dynamically prepare programmable superpositions. The dynamics combines an adiabatic protocol with controlled diabatic transitions. We derive an effective model that allows one to determine the control parameters efficiently even for large system sizes.

Transverse versus longitudinal tripolar configuration for selective stimulation with multipolar cuff electrodes.

PubMed

Nielsen, Thomas N; Kurstjens, G A Mathijs; Struijk, Johannes J

2011-04-01

The ability to stimulate subareas of a nerve selectively is highly desirable, since it has the potential of simplifying surgery to implanting one cuff on a large nerve instead of many cuffs on smaller nerves or muscles, or alternatively can improve function where surgical access to the smaller nerves is limited. In this paper, stimulation was performed with a four-channel multipolar cuff electrode implanted on the sciatic nerve of nine rabbits to compare the extensively researched longitudinal tripolar configuration with the transverse tripolar configuration, which has received less interest. The performance of these configurations was evaluated in terms of selectivity in recruitment of the three branches of the sciatic nerve. The results showed that the transverse configuration was able to selectively activate the sciatic nerve branches to a functionally relevant level in more cases than the longitudinal configuration (20/27 versus 11/27 branches) and overall achieved a higher mean selectivity [0.79 ± 0.13 versus 0.61 ± 0.09 (mean ± standard deviation)]. The transverse configuration was most successful at recruiting the small cutaneous and medium-sized peroneal branches, and less successful at recruiting the large tibial nerve.

Transfer Function Control for Biometric Monitoring System

NASA Technical Reports Server (NTRS)

Chmiel, Alan J. (Inventor); Grodinsky, Carlos M. (Inventor); Humphreys, Bradley T. (Inventor)

2015-01-01

A modular apparatus for acquiring biometric data may include circuitry operative to receive an input signal indicative of a biometric condition, the circuitry being configured to process the input signal according to a transfer function thereof and to provide a corresponding processed input signal. A controller is configured to provide at least one control signal to the circuitry to programmatically modify the transfer function of the modular system to facilitate acquisition of the biometric data.

Spherical space Bessel-Legendre-Fourier localized modes solver for electromagnetic waves.

PubMed

Alzahrani, Mohammed A; Gauthier, Robert C

2015-10-05

Maxwell's vector wave equations are solved for dielectric configurations that match the symmetry of a spherical computational domain. The electric or magnetic field components and the inverse of the dielectric profile are series expansion defined using basis functions composed of the lowest order spherical Bessel function, polar angle single index dependant Legendre polynomials and azimuthal complex exponential (BLF). The series expressions and non-traditional form of the basis functions result in an eigenvalue matrix formulation of Maxwell's equations that are relatively compact and accurately solvable on a desktop PC. The BLF matrix returns the frequencies and field profiles for steady states modes. The key steps leading to the matrix populating expressions are provided. The validity of the numerical technique is confirmed by comparing the results of computations to those published using complementary techniques.

Measurement of the longitudinal, transverse, and longitudinal-transverse structure functions in the {sup 2}H({ital e},{ital e}{prime}{ital p}){ital n} reaction

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

Jordan, D.; McIlvain, T.; Alarcon, R.

1996-03-01

We have separated the longitudinal ({ital f}{sub 00}), transverse ({ital f}{sub 11}), and longitudinal-transverse interference ({ital f}{sub 01}) structure functions in the {sup 2}H({ital e},{ital e}{prime}{ital p}){ital n} reaction at {ital q}{searrow}{parallel}{approx_equal} 400 MeV/{ital c} and {omega}{approx_equal}110 MeV. A nonrelativistic calculation which includes effects due to final state interactions, meson exchange currents, and isobar configurations agrees with the measured {ital f}{sub 11} and {ital f}{sub 01} but overpredicts {ital f}{sub 00} by 25{percent} (2{sigma}). The data are also compared to the results of previous structure function measurements. {copyright} {ital 1996 The American Physical Society.}

Multiconfiguration pair-density functional theory investigation of the electronic spectrum of MnO4-

NASA Astrophysics Data System (ADS)

Sharma, Prachi; Truhlar, Donald G.; Gagliardi, Laura

2018-03-01

The electronic spectrum of permanganate ions contains various highly multiconfigurational ligand-to-metal charge transfer states and is notorious for being one of the most challenging systems to be treated by quantum-chemical methods. Here we studied the lowest nine vertical excitation energies using restricted active space second-order perturbation theory (RASPT2) and multiconfiguration pair-density functional theory (MC-PDFT) to test and compare these two theories in computing such a challenging spectrum. The results are compared to literature data, including time-dependent density functional theory, completely renormalized equation-of-motion couple-cluster theory with single and double excitations, symmetry-adapted-cluster configuration interaction, and experimental spectra in the gas phase and solution. Our results show that MC-PDFT accurately predicts the spectrum at a significantly reduced cost as compared to RASPT2.

Multiconfiguration pair-density functional theory investigation of the electronic spectrum of MnO4.

PubMed

Sharma, Prachi; Truhlar, Donald G; Gagliardi, Laura

2018-03-28

The electronic spectrum of permanganate ions contains various highly multiconfigurational ligand-to-metal charge transfer states and is notorious for being one of the most challenging systems to be treated by quantum-chemical methods. Here we studied the lowest nine vertical excitation energies using restricted active space second-order perturbation theory (RASPT2) and multiconfiguration pair-density functional theory (MC-PDFT) to test and compare these two theories in computing such a challenging spectrum. The results are compared to literature data, including time-dependent density functional theory, completely renormalized equation-of-motion couple-cluster theory with single and double excitations, symmetry-adapted-cluster configuration interaction, and experimental spectra in the gas phase and solution. Our results show that MC-PDFT accurately predicts the spectrum at a significantly reduced cost as compared to RASPT2.

Comparative evaluation of image quality among different detector configurations using area detector computed tomography.

PubMed

Miura, Yohei; Ichikawa, Katsuhiro; Fujimura, Ichiro; Hara, Takanori; Hoshino, Takashi; Niwa, Shinji; Funahashi, Masao

2018-03-01

The 320-detector row computed tomography (CT) system, i.e., the area detector CT (ADCT), can perform helical scanning with detector configurations of 4-, 16-, 32-, 64-, 80-, 100-, and 160-detector rows for routine CT examinations. This phantom study aimed to compare the quality of images obtained using helical scan mode with different detector configurations. The image quality was measured using modulation transfer function (MTF) and noise power spectrum (NPS). The system performance function (SP), based on the pre-whitening theorem, was calculated as MTF 2 /NPS, and compared between configurations. Five detector configurations, i.e., 0.5 × 16 mm (16 row), 0.5 × 64 mm (64 row), 0.5 × 80 mm (80 row), 0.5 × 100 mm (100 row), and 0.5 × 160 mm (160 row), were compared using a constant volume CT dose index (CTDI vol ) of 25 mGy, simulating the scan of an adult abdomen, and with a constant effective mAs value. The MTF was measured using the wire method, and the NPS was measured from images of a 20-cm diameter phantom with uniform content. The SP of 80-row configuration was the best, for the constant CTDI vol , followed by the 64-, 160-, 16-, and 100-row configurations. The decrease in the rate of the 100- and 160-row configurations from the 80-row configuration was approximately 30%. For the constant effective mAs, the SPs of the 100-row and 160-row configurations were significantly lower, compared with the other three detector configurations. The 80- and 64-row configurations were adequate in cases that required dose efficiency rather than scan speed.

Mixed configuration ground state in iron(II) phthalocyanine

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

Fernández-Rodríguez, Javier; Toby, Brian; van Veenendaal, Michel

2015-06-01

We calculate the angular dependence of the x-ray linear and circular dichroism at the L2,3 edges of α-Fe(II) Phthalocyanine (FePc) thin films using a ligand-field model with full configuration interaction. We find the best agreement with the experimental spectra for a mixed ground state of 3E (a2 e3b1 ) and 3B (a1 e4b1 ) g 1g g 2g 2g 1g g 2g with the two configurations coupled by the spin-orbit interaction. The 3Eg(b) and 3B2g states have easy-axis and easy-plane anisotropies, respectively. Our model accounts for an easy-plane magnetic anisotropy and the measured magnitudes of the in-plane orbital and spinmore » moments. The proximity in energy of the two configurations allows a switching of the magnetic anisotropy from easy plane to easy axis with a small change in the crystal field, as recently observed for FePc adsorbed on an oxidized Cu surface. We also discuss the possibility of a quintet ground state (5A1g is 250 meV above the ground state) with planar anisotropy by manipulation of the Fe-C bond length by depositing the complex on a substrate that is subjected to a mechanical strain.« less

Fluctuations When Driving Between Nonequilibrium Steady States

NASA Astrophysics Data System (ADS)

Riechers, Paul M.; Crutchfield, James P.

2017-08-01

Maintained by environmental fluxes, biological systems are thermodynamic processes that operate far from equilibrium without detailed-balanced dynamics. Yet, they often exhibit well defined nonequilibrium steady states (NESSs). More importantly, critical thermodynamic functionality arises directly from transitions among their NESSs, driven by environmental switching. Here, we identify the constraints on excess heat and dissipated work necessary to control a system that is kept far from equilibrium by background, uncontrolled "housekeeping" forces. We do this by extending the Crooks fluctuation theorem to transitions among NESSs, without invoking an unphysical dual dynamics. This and corresponding integral fluctuation theorems determine how much work must be expended when controlling systems maintained far from equilibrium. This generalizes thermodynamic feedback control theory, showing that Maxwellian Demons can leverage mesoscopic-state information to take advantage of the excess energetics in NESS transitions. We also generalize an approach recently used to determine the work dissipated when driving between functionally relevant configurations of an active energy-consuming complex system. Altogether, these results highlight universal thermodynamic laws that apply to the accessible degrees of freedom within the effective dynamic at any emergent level of hierarchical organization. By way of illustration, we analyze a voltage-gated sodium ion channel whose molecular conformational dynamics play a critical functional role in propagating action potentials in mammalian neuronal membranes.

Ultrafast responses of two V-shaped compounds with a reverse conjugated structural configuration: an investigation of the reason for the enhanced two-photon absorption cross-section

NASA Astrophysics Data System (ADS)

Wang, Yaochuan; Jiang, Yihua; Liu, Dajun; Wang, Yizhuo; Wang, Guiqiu; Hua, Jianli

2018-06-01

To study the effect of the conjugated structural configuration on the two-photon absorption (TPA) properties of V-shaped compounds, two 1,3,5-triazine-based compounds with the same electron donor (D) and acceptor (A) connected in a reverse-conjugated structural configuration ( T02: D-π-A-π-D; R02: A-π-D-π-A) were systematically investigated using steady-state and transient absorption spectroscopy, open-aperture Z-scan measurements, and two-photon fluorescence measurements. The TPA cross-section of compound R02 connected in a A-π-D-π-A-conjugated structural configuration with triphenylamine as the central core was 203 GM, which showed a 2.3-fold enhancement compared with compound T02 connected in a reverse D-π-A-π-D-conjugated structural configuration (90 GM, with 1,3,5-triazine as the central core). This result indicates that the conjugated structural configuration plays an important role in the TPA properties. A two-color pump-probe experiment was used to investigate the effect of the conjugated structural configuration on the excited state and intra-molecular charge transfer (ICT) properties of these V-shaped compounds. The formation and relaxation lifetimes of the ICT state were determined. The results indicate that the electron-donating/accepting strength of the central group, which serves as a communal group for two D-π-A subunits, was confirmed to be a key role to the overall effect of the ICT for V-shaped compounds. These ultrafast dynamic results are in agreement with the TPA properties.

Theoretical investigation of existence of meta-stability in iron and cobalt clusters

NASA Astrophysics Data System (ADS)

Berry, Habte Dulla; Zhang, Qinfang; Wang, Baolin

2018-03-01

Nowadays considerable attention has been given for researches on magnetic properties of transition metal clusters (specifically FeN and CoN). This is because these clusters offer big hopes for the possibility of presenting significant magnetic anisotropy energy which is critical for technological applications. This study intends to find out the causes for the existence of the two states (ground and meta-stable) in Iron and Cobalt clusters. The study also explains the role of valence electrons for the existence of magnetism in the two states by using the concept of ionization potential, electron dipole polarizabilities, chemical hardness and softness of the clusters. Assuming that, when all itinerant electrons are at s-level and also at the d-level (ns = n andns → 0.) the ground state and meta-stable state energies with distinct energy minima are (Egs = l / 2 n +εc n - 2μB hn andEms =εd n - gμB hn) respectively. The findings also showed that polarizability of small cluster of the specified elements are increased compared with the bulk value, which means that there is an effective increase in the cluster radius due to the spilling out of the electronic charge. Furthermore, it is obvious that 4s electrons are more delocalized than the 3d electrons so that they spill out more than the 3d electrons. This leads to the conclusion that 4s electrons are primarily responsible for the enhanced polarizabilities and for shell structure effects. This indicates that polarizability at the meta-stable state is less than that of the ground state i.e. the meta-stable state loses its s electron. Therefore the two minima represent a ground state of configuration 3 d↑5 3 d↓ 2 + δ 4s 2 - δ with energy Egs and meta-stable state of configuration 3 d↑5 3 d↓ 3 + δ 4s 1 - δ with energy Ems for Co clusters and a ground state configuration 3 d↑5 3 d↓ 1 + δ 4s 2 - δ with energy Egs an meta-stable state of configuration 3 d↑5 3 d↓ 2 + δ 4s 1 - δ with energy Ems for Fe clusters. Hence, the existence of the two states (meta-stable & ground state) is due to the large disproportion in electronic configurations of the two clusters at their respective states. Furthermore, the chemical hardness and softness of the clusters also provide evidence for the existence of stability of the two states depending on the cluster size.

Electron transport in doped fullerene molecular junctions

NASA Astrophysics Data System (ADS)

Kaur, Milanpreet; Sawhney, Ravinder Singh; Engles, Derick

The effect of doping on the electron transport of molecular junctions is analyzed in this paper. The doped fullerene molecules are stringed to two semi-infinite gold electrodes and analyzed at equilibrium and nonequilibrium conditions of these device configurations. The contemplation is done using nonequilibrium Green’s function (NEGF)-density functional theory (DFT) to evaluate its density of states (DOS), transmission coefficient, molecular orbitals, electron density, charge transfer, current, and conductance. We conclude from the elucidated results that Au-C16Li4-Au and Au-C16Ne4-Au devices behave as an ordinary p-n junction diode and a Zener diode, respectively. Moreover, these doped fullerene molecules do not lose their metallic nature when sandwiched between the pair of gold electrodes.

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

Batista, Antonio J. N.; Santos, Bruno; Fernandes, Ana

The data acquisition and control instrumentation cubicles room of the ITER tokamak will be irradiated with neutrons during the fusion reactor operation. A Virtex-6 FPGA from Xilinx (XC6VLX365T-1FFG1156C) is used on the ATCA-IO-PROCESSOR board, included in the ITER Catalog of I and C products - Fast Controllers. The Virtex-6 is a re-programmable logic device where the configuration is stored in Static RAM (SRAM), functional data stored in dedicated Block RAM (BRAM) and functional state logic in Flip-Flops. Single Event Upsets (SEU) due to the ionizing radiation of neutrons causes soft errors, unintended changes (bit-flips) to the values stored in statemore » elements of the FPGA. The SEU monitoring and soft errors repairing, when possible, were explored in this work. An FPGA built-in Soft Error Mitigation (SEM) controller detects and corrects soft errors in the FPGA configuration memory. Novel SEU sensors with Error Correction Code (ECC) detect and repair the BRAM memories. Proper management of SEU can increase reliability and availability of control instrumentation hardware for nuclear applications. The results of the tests performed using the SEM controller and the BRAM SEU sensors are presented for a Virtex-6 FPGA (XC6VLX240T-1FFG1156C) when irradiated with neutrons from the Portuguese Research Reactor (RPI), a 1 MW nuclear fission reactor operated by IST in the neighborhood of Lisbon. Results show that the proposed SEU mitigation technique is able to repair the majority of the detected SEU errors in the configuration and BRAM memories. (authors)« less