Singlet-triplet energy gaps for diradicals from particle-particle random phase approximation.
Yang, Yang; Peng, Degao; Davidson, Ernest R; Yang, Weitao
2015-05-21
The particle-particle random phase approximation (pp-RPA) for calculating excitation energies has been applied to diradical systems. With pp-RPA, the two nonbonding electrons are treated in a subspace configuration interaction fashion while the remaining part is described by density functional theory (DFT). The vertical or adiabatic singlet-triplet energy gaps for a variety of categories of diradicals, including diatomic diradicals, carbene-like diradicals, disjoint diradicals, four-π-electron diradicals, and benzynes are calculated. Except for some excitations in four-π-electron diradicals, where four-electron correlation may play an important role, the singlet-triplet gaps are generally well predicted by pp-RPA. With a relatively low O(r(4)) scaling, the pp-RPA with DFT references outperforms spin-flip configuration interaction singles. It is similar to or better than the (variational) fractional-spin method. For small diradicals such as diatomic and carbene-like ones, the error of pp-RPA is slightly larger than noncollinear spin-flip time-dependent density functional theory (NC-SF-TDDFT) with LDA or PBE functional. However, for disjoint diradicals and benzynes, the pp-RPA performs much better and is comparable to NC-SF-TDDFT with long-range corrected ωPBEh functional and spin-flip configuration interaction singles with perturbative doubles (SF-CIS(D)). In particular, with a correct asymptotic behavior and being almost free from static correlation error, the pp-RPA with DFT references can well describe the challenging ground state and charge transfer excitations of disjoint diradicals in which almost all other DFT-based methods fail. Therefore, the pp-RPA could be a promising theoretical method for general diradical problems. PMID:25891638
NASA Astrophysics Data System (ADS)
Vitalis, K. M.; Kominis, I. K.
2014-09-01
Radical-ion pairs, fundamental for understanding photosynthesis and the avian magnetic compass, were recently shown to be biological open quantum systems. We here show that the coupling of the radical-pair spin degrees of freedom to its decohering vibrational reservoir leads to a shift of the radical-pair magnetic energy levels. The Lamb shift Hamiltonian is diagonal in the singlet-triplet basis, and results in a singlet-triplet energy splitting physically indistinguishable from an exchange interaction. This could have significant implications for understanding the energy level structure and the dynamics of photosynthetic reaction centers.
Lefrancois, Daniel; Rehn, Dirk R; Dreuw, Andreas
2016-08-28
For the calculation of adiabatic singlet-triplet gaps (STG) in diradicaloid systems the spin-flip (SF) variant of the algebraic diagrammatic construction (ADC) scheme for the polarization propagator in third order perturbation theory (SF-ADC(3)) has been applied. Due to the methodology of the SF approach the singlet and triplet states are treated on an equal footing since they are part of the same determinant subspace. This leads to a systematically more accurate description of, e.g., diradicaloid systems than with the corresponding non-SF single-reference methods. Furthermore, using analytical excited state gradients at ADC(3) level, geometry optimizations of the singlet and triplet states were performed leading to a fully consistent description of the systems, leading to only small errors in the calculated STGs ranging between 0.6 and 2.4 kcal/mol with respect to experimental references. PMID:27586899
Kim, Mounggon; Choi, Jeong Min; Lee, Jun Yeob
2016-08-21
Blue thermally activated delayed fluorescent (TADF) emitters having 1-carbazolylcarbazole based donor moieties were developed to resolve the low quantum efficiency and large singlet-triplet energy splitting issues of the linker free TADF emitters. Investigation of the 1-carbazolylcarbazole derived donors as the donor units of two blue TADF emitters in comparison with 3-carbazolylcarbazole demonstrated that the 1-carbazolylcarbazole based donors increased the triplet energy, decreased the singlet-triplet energy gap, blue-shifted the emission color, and enhanced the quantum efficiency of the blue TADF devices. PMID:27443818
Dias, Fernando B
2015-06-28
The kinetics of thermally activated delayed fluorescence (TADF) is investigated in dilute solutions of organic materials with application in blue light-emitting diodes (OLEDs). A method to accurately determine the energy barrier (ΔEa) and the rate of reverse intersystem crossing (kRisc) in TADF emitters is developed, and applied to investigate the triplet-harvesting mechanism in blue-emitting materials with large singlet-triplet energy gap (ΔEST). In these materials, triplet-triplet annihilation (TTA) is the dominant mechanism for triplet harvesting; however, above a threshold temperature TADF is able to compete with TTA and give enhanced delayed fluorescence. Evidence is obtained for the interplay between the TTA and the TADF mechanisms in these materials. PMID:25987577
Hait, Diptarka; Zhu, Tianyu; McMahon, David P; Van Voorhis, Troy
2016-07-12
Organic molecules with charge-transfer (CT) excited states are widely used in industry and are especially attractive as candidates for fabrication of energy efficient OLEDs, as they can harvest energy from nonradiative triplets by means of thermally activated delayed fluorescence (TADF). It is therefore useful to have computational protocols for accurate estimation of their electronic spectra in order to screen candidate molecules for OLED applications. However, it is difficult to predict the photophysical properties of TADF molecules with LR-TDDFT, as semilocal LR-TDDFT is incapable of accurately modeling CT states. Herein, we study absorption energies, emission energies, zero-zero transition energies, and singlet-triplet gaps of TADF molecules using a restricted open-shell Kohn-Sham (ROKS) approach instead and discover that ROKS calculations with semilocal hybrid functionals are in good agreement with experiments-unlike TDDFT, which significantly underestimates energy gaps. We also propose a cheap computational protocol for studying excited states with large CT character that is found to give good agreement with experimental results without having to perform any excited-state geometry optimizations. PMID:27267803
NASA Astrophysics Data System (ADS)
Tsibul'nikova, A. V.; Bryukhanov, V. V.; Slezhkin, V. A.
2015-04-01
The effect of the plasmon energy generated in Ag citrate hydrosol and ablated Au nanoparticles on the singlettriplet electron energy transfer between rhodamine 6G (R6G) and acriflavine (ACF) molecules incorporated into polyvinyl alcohol (PVA) films is studied. The increased efficiency of non-radiative energy transfer in the presence of Au nanoparticles and the increased lifetime of excited states of molecules are established.
Cioslowski, Jerzy; Strasburger, Krzysztof; Matito, Eduard
2014-07-28
For a wide range of confinement strengths ω, explicitly-correlated calculations afford approximate energies E(ω) of the ground and low-lying excited states of the four-electron harmonium atom that are within few μhartree of the exact values, the errors in the respective energy components being only slightly higher. This level of accuracy constitutes an improvement of several orders of magnitude over the previously published data, establishing a set of benchmarks for stringent calibration and testing of approximate electronic structure methods. Its usefulness is further enhanced by the construction of differentiable approximants that allow for accurate computation of E(ω) and its components for arbitrary values of ω. The diversity of the electronic states in question, which involve both single- and multideterminantal first-order wavefunctions, and the availability of the relevant natural spinorbitals and their occupation numbers make the present results particularly useful in research on approximate density-matrix functionals. The four-electron harmonium atom is found to possess the {sup 3}P{sub +} triplet ground state at strong confinements and the {sup 5}S{sub −} quintet ground state at the weak ones, the energy crossing occurring at ω ≈ 0.0240919.
Cioslowski, Jerzy; Strasburger, Krzysztof; Matito, Eduard
2014-07-28
For a wide range of confinement strengths ω, explicitly-correlated calculations afford approximate energies E(ω) of the ground and low-lying excited states of the four-electron harmonium atom that are within few μhartree of the exact values, the errors in the respective energy components being only slightly higher. This level of accuracy constitutes an improvement of several orders of magnitude over the previously published data, establishing a set of benchmarks for stringent calibration and testing of approximate electronic structure methods. Its usefulness is further enhanced by the construction of differentiable approximants that allow for accurate computation of E(ω) and its components for arbitrary values of ω. The diversity of the electronic states in question, which involve both single- and multideterminantal first-order wavefunctions, and the availability of the relevant natural spinorbitals and their occupation numbers make the present results particularly useful in research on approximate density-matrix functionals. The four-electron harmonium atom is found to possess the (3)P+ triplet ground state at strong confinements and the (5)S- quintet ground state at the weak ones, the energy crossing occurring at ω ≈ 0.0240919. PMID:25084902
NASA Astrophysics Data System (ADS)
Schinke, R.; McBane, G. C.
2010-01-01
The lowest five A1' states of ozone, involved in the photodissociation with UV light, are analyzed on the basis of multireference configuration interaction electronic structure calculations with emphasis on the various avoided crossings in different regions of coordinate space. Global diabatic potential energy surfaces are constructed for the lowest four states termed X, A, B, and R. In addition, the off-diagonal potentials that couple the initially excited state B with states R and A are constructed to reflect results from additional electronic structure calculations, including the calculation of nonadiabatic coupling matrix elements. The A/X and A/R couplings are also considered, although in a less ambitious manner. The photodissociation dynamics are studied by means of trajectory surface hopping (TSH) calculations with the branching ratio between the singlet, O(D1)+O2(Δ1g), and triplet, O(P3)+O2(Σ3g-), channels being the main focus. The semiclassical branching ratio agrees well with quantum mechanical results except for wavelengths close to the threshold of the singlet channel. The calculated O(D1) quantum yield is approximately 0.90-0.95 across the main part of the Hartley band, in good agreement with experimental data. TSH calculations including all four states show that transitions B→A are relatively unimportant and subsequent transitions A→X/R to the triplet channel are negligible.
NASA Astrophysics Data System (ADS)
Sharkey, Keeper L.; Bubin, Sergiy; Adamowicz, Ludwik
2014-11-01
Accurate variational nonrelativistic quantum-mechanical calculations are performed for the five lowest 1D and four lowest 3D states of the 9Be isotope of the beryllium atom. All-electron explicitly correlated Gaussian (ECG) functions are used in the calculations and their nonlinear parameters are optimized with the aid of the analytical energy gradient determined with respect to these parameters. The effect of the finite nuclear mass is directly included in the Hamiltonian used in the calculations. The singlet-triplet energy gaps between the corresponding 1D and 3D states, are reported.
Sun, Haitao; Zhong, Cheng; Brédas, Jean-Luc
2015-08-11
The thermally activated delayed fluorescence (TADF) mechanism has recently attracted significant interest in the field of organic light-emitting diodes (OLEDs). TADF relies on the presence of a very small energy gap between the lowest singlet and triplet excited states. Here, we demonstrate that time-dependent density functional theory in the Tamm-Dancoff approximation can be very successful in calculations of the lowest singlet and triplet excitation energies and the corresponding singlet-triplet gap when using nonempirically tuned range-separated functionals. Such functionals provide very good estimates in a series of 17 molecules used in TADF-based OLED devices with mean absolute deviations of 0.15 eV for the vertical singlet excitation energies and 0.09 eV [0.07 eV] for the adiabatic [vertical] singlet-triplet energy gaps as well as low relative errors and high correlation coefficients compared to the corresponding experimental values. They significantly outperform conventional functionals, a feature which is rationalized on the basis of the amount of exact-exchange included and the delocalization error. The present work provides a reliable theoretical tool for the prediction and development of novel TADF-based materials with low singlet-triplet energetic splittings. PMID:26574466
Singlet-triplet donor-quantum-dot qubit in silicon
NASA Astrophysics Data System (ADS)
Harvey-Collard, Patrick; Ten Eyck, Gregory A.; Wendt, Joel R.; Pluym, Tammy; Lilly, Michael P.; Carroll, Malcolm S.; Pioro-Ladrière, Michel
2015-03-01
Electron spins bound to phosphorus (P) donors in silicon (Si) are promising qubits due to their high fidelities, but donor-donor coupling is challenging. We propose an alternative two-electron singlet-triplet quantum-dot (QD) and donor (D) hybrid qubit. A QD is formed at a MOS 28-Si interface and is tunnel-coupled to implanted P. The proposed two-axis system is defined by the exchange and contact hyperfine interactions. We demonstrate that a few electron QD can be formed and tuned to interact with a donor. We investigate the spin filling of the QD-D system through charge-sensed (CS) magnetospectroscopy and identify spin-up loading consistent with a singlet-triplet splitting of ~100 μeV near a QD-D anti-crossing. We also demonstrate an enhanced CS readout contrast and time window due to the restricted relaxation path of the D through the QD. This work was performed, in part, at the Center for Integrated Nanotechnologies, an Office of Science User Facility operated for the U.S. Department of Energy (DOE) Office of Science. Sandia National Laboratories is a multi-program laboratory managed and operated by Sandia Corporation, a wholly owned subsidiary of Lockheed Martin Corporation, for the U.S. DOE's National Nuclear Security Administration under contract DE-AC04-94AL85000.
Quantum Monte Carlo study of the singlet-triplet transition in ethylene
El Akramine, Ouafae; Kollias, Alexander C.; Lester, Jr., William A.
2003-01-23
A theoretical study is reported of the transition between the ground state ({sup 1}A{sub g}) and the lowest triplet state (1{sup 3}B{sub 1u}) of ethylene based on the diffusion Monte Carlo (DMC) variant of the quantum Monte Carlo method. Using DMC trial functions constructed from Hartree-Fock, complete active space self-consistent field and multi-configuration self-consistent field wave functions, we have computed the atomization energy and the heat of formation of both states, and adiabatic and vertical energy differences between these states using both all-electron and effective core potential DMC. The ground state atomization energy and heat of formation are found to agree with experiment to within the error bounds of the computation and experiment. Predictions by DMC of the triplet state atomization energy and heat of formation are presented. The adiabatic singlet-triplet energy difference is found to differ by 5 kcal/mol from the value obtained in a recent photodissociation experiment.
Observation of mixed singlet-triplet Rb2 Rydberg molecules
NASA Astrophysics Data System (ADS)
Böttcher, F.; Gaj, A.; Westphal, K. M.; Schlagmüller, M.; Kleinbach, K. S.; Löw, R.; Liebisch, T. Cubel; Pfau, T.; Hofferberth, S.
2016-03-01
We present high-resolution spectroscopy of Rb2 ultralong-range Rydberg molecules bound by mixed singlet-triplet electron-neutral atom scattering. The mixing of the scattering channels is a consequence of the hyperfine interaction in the ground-state atom, as predicted recently by Anderson et al. [Phys. Rev. A 90, 062518 (2014), 10.1103/PhysRevA.90.062518]. Our experimental data enable the determination of the effective zero-energy singlet s -wave scattering length for Rb. We show that an external magnetic field can tune the contributions of the singlet and the triplet scattering channels and therefore the binding energies of the observed molecules. This mixing of molecular states via the magnetic field results in observed shifts of the molecular line which differ from the Zeeman shift of the asymptotic atomic states. Finally, we calculate molecular potentials using a full diagonalization approach including the p -wave contribution and all orders in the relative momentum k , and compare the obtained molecular binding energies to the experimental data.
Singlet-Triplet Gaps of Cobalt Nitrosyls: Insights from Tropocoronand Complexes.
Hopmann, Kathrin H; Conradie, Jeanet; Tangen, Espen; Tonzetich, Zachary J; Lippard, Stephen J; Ghosh, Abhik
2015-08-01
A density functional theory (DFT) study of {CoNO}(8) cobalt nitrosyl complexes containing the [n,n]tropocoronand ligand (TC-n,n) has revealed a sharp reduction of singlet-triplet gaps as the structures change from near-square-pyramidal (for n = 3) to trigonal-bipyramidal with an equatorial NO (for n = 5, 6). An experimental reinvestigation of [Co(TC-3,3)(NO)] has confirmed that it is not paramagnetic, as originally reported, but diamagnetic, like all other {CoNO}(8) complexes. Furthermore, DFT calculations indicate a substantial singlet-triplet gap of about half an eV or higher for this complex. At the other end of the series, low-energy, thermally accessible triplet states are predicted for [Co(TC-6,6)(NO)]. Enhanced triplet-state reactivity may well provide a partial explanation for the failure to isolate this compound as a stable species. PMID:26203786
Full Controllability of a Singlet-Triplet Qubit Coupled to a Nuclear Spin Qubit
NASA Astrophysics Data System (ADS)
Baczewski, Andrew D.; Gamble, John King; Jacobson, N. Tobias; Muller, Richard P.; Nielsen, Erik; Carr, Stephen M.; Carroll, Malcolm S.; Curry, Matthew; Harvey-Collard, Patrick; Jock, Ryan M.; Rudolph, Martin
Recent experimental developments indicate that it is possible to drive coherent singlet-triplet rotations in a MOS quantum dot coupled to a single nearby phosphorus donor through the electron-nucleus hyperfine interaction. With the addition of NMR, we propose that it is possible to achieve universal 2-qubit control spanning i.) an electronic singlet-triplet subspace of the dot, ii.) the spin-1/2 donor nucleus, and iii.) entangling operations between them. We will assess the practicality of such an approach given realistic experimental conditions and constraints, including a comparison of pulsed and RF control of the detuning between the donor and dot. Sandia National Laboratories is a multi-program laboratory managed and operated by Sandia Corporation, a wholly owned subsidiary of Lockheed Martin Corporation, for the U.S. Department of Energy's National Security Administration under Contract DE-AC04-94AL85000.
Tunable singlet-triplet splitting in a few-electron Si/SiGe quantum dot
NASA Astrophysics Data System (ADS)
Shi, Zhan; Simmons, Christie; Prance, Jonathan; Gamble, John; Friesen, Mark; Savage, Donald; Lagally, Max; Coppersmith, Susan; Eriksson, Mark
2012-02-01
The singlet-triplet energy splitting in a double quantum dot is an important parameter for singlet-triplet qubits, because it determines the energy gap for both initialization and readout. This splitting can also be used to perform gate operations in a newly proposed hybrid qubit [1]. We describe measurements in which we tune the singlet-triplet energy splitting by changing gate voltages on a Si/SiGe double quantum dot [2]. We argue that the energy is changed largely by lateral translation of the dot, which changes the local atomic structure that the electrons experience in the quantum dot, leading to variations in the valley-orbit coupling. We present calculations indicating the experimental results are consistent with the first excited state of the dot having non-zero valley-orbit coupling. [1] Z. Shi, et al., e-print: http://lanl.arxiv.org/abs/1110.6622. [2] Z. Shi, et al., e-print: http://lanl.arxiv.org/abs/1109.0511.
Zafra, José Luis; González Cano, Rafael C.; Ruiz Delgado, M. Carmen; López Navarrete, Juan T.; Casado, Juan
2014-02-07
A analysis of the electronic and molecular structures of new molecular materials based on zethrene is presented with particular attention to those systems having a central benzo-quinoidal core able to generate Kekulé biradicals whose stability is provided by the aromaticity recovery in this central unit. These Kekulé biradicals display singlet ground electronic states thanks to double spin polarization and have low-energy lying triplet excited states also featured by the aromaticity gain. Pro-aromatization is also the driving force for the stabilization of the ionized species. Moreover, the low energy lying singlet excited states also display a profound biradical fingerprint allowing to singlet exciton fission. These properties are discussed in the context of the size of the zethrene core and of its substitution. The work encompasses all known long zethrenes and makes use of a variety of experimental techniques, such as Raman, UV-Vis-NIR absorption, transient absorption, in situ spectroelectrochemistry and quantum chemical calculations. This study reveals how the insertion of suitable molecular modules (i.e., quinoidal) opens the door to new intriguing molecular properties exploitable in organic electronics.
NASA Astrophysics Data System (ADS)
Zafra, José Luis; González Cano, Rafael C.; Ruiz Delgado, M. Carmen; Sun, Zhe; Li, Yuan; López Navarrete, Juan T.; Wu, Jishan; Casado, Juan
2014-02-01
A analysis of the electronic and molecular structures of new molecular materials based on zethrene is presented with particular attention to those systems having a central benzo-quinoidal core able to generate Kekulé biradicals whose stability is provided by the aromaticity recovery in this central unit. These Kekulé biradicals display singlet ground electronic states thanks to double spin polarization and have low-energy lying triplet excited states also featured by the aromaticity gain. Pro-aromatization is also the driving force for the stabilization of the ionized species. Moreover, the low energy lying singlet excited states also display a profound biradical fingerprint allowing to singlet exciton fission. These properties are discussed in the context of the size of the zethrene core and of its substitution. The work encompasses all known long zethrenes and makes use of a variety of experimental techniques, such as Raman, UV-Vis-NIR absorption, transient absorption, in situ spectroelectrochemistry and quantum chemical calculations. This study reveals how the insertion of suitable molecular modules (i.e., quinoidal) opens the door to new intriguing molecular properties exploitable in organic electronics.
Moral, M; Muccioli, L; Son, W-J; Olivier, Y; Sancho-García, J C
2015-01-13
New materials for OLED applications with low singlet-triplet energy splitting have been recently synthesized in order to allow for the conversion of triplet into singlet excitons (emitting light) via a Thermally Activated Delayed Fluorescence (TADF) process, which involves excited-states with a non-negligible amount of Charge-Transfer (CT). The accurate modeling of these states with Time-Dependent Density Functional Theory (TD-DFT), the most used method so far because of the favorable trade-off between accuracy and computational cost, is however particularly challenging. We carefully address this issue here by considering materials with small (high) singlet-triplet gap acting as emitter (host) in OLEDs and by comparing the accuracy of TD-DFT and the corresponding Tamm-Dancoff Approximation (TDA), which is found to greatly reduce error bars with respect to experiments thanks to better estimates for the lowest singlet-triplet transition. Finally, we quantitatively correlate the singlet-triplet splitting values with the extent of CT, using for it a simple metric extracted from calculations with double-hybrid functionals, that might be applied in further molecular engineering studies. PMID:26574215
Phonon coupling in optical transitions for singlet-triplet pairs of bound excitons in semiconductors
NASA Astrophysics Data System (ADS)
Pistol, M. E.; Monemar, B.
1986-05-01
A model is presented for the observed strong difference in selection rules for coupling of phonons in the one-phonon sideband of optical spectra related to bound excitons in semiconductors. The present treatment is specialized to the case of a closely spaced pair of singlet-triplet character as the lowest electronic states, as is common for bound excitons associated with neutral complexes in materials like GaP and Si. The optical transition for the singlet bound-exciton state is found to couple strongly only to symmetric A1 modes. The triplet state has a similar coupling strength to A1 modes, but in addition strong contributions are found for replicas corresponding to high-density-of-states phonons TAX, LAX, and TOX. This can be explained by a treatment of particle-phonon coupling beyond the ordinary adiabatic approximation. A weak mixing between the singlet and triplet states is mediated by the phonon coupling, as described in first-order perturbation theory. The model derived in this work, for such phonon-induced mixing of closely spaced electronic states, is shown to explain the observed phonon coupling for several bound-exciton systems of singlet-triplet character in GaP. In addition, the observed oscillator strength of the forbidden triplet state may be explained as partly derived from phonon-induced mixing with the singlet state, which has a much larger oscillator strength.
Singlet-Triplet Excitations in the Unconventional Spin-Peierls TiOBr Compound
NASA Astrophysics Data System (ADS)
Clancy, J. P.; Gaulin, B. D.; Adams, C. P.; Granroth, G. E.; Kolesnikov, A. I.; Sherline, T. E.; Chou, F. C.
2011-03-01
We have performed time-of-flight neutron scattering measurements on powder samples of the unconventional spin-Peierls compound TiOBr using the fine-resolution Fermi chopper spectrometer (SEQUOIA) at the Spallation Neutron Source at Oak Ridge National Laboratory. These measurements reveal two branches of magnetic excitations within the commensurate and incommensurate spin-Peierls phases, which we associate with n=1 and n=2 triplet excitations out of the singlet ground state. These results represent the first direct measurement of the singlet-triplet energy gap in TiOBr, which has a value of Eg=21.2±1.0meV.
Entanglement and Metrology with Singlet-Triplet Qubits
NASA Astrophysics Data System (ADS)
Shulman, Michael Dean
Electron spins confined in semiconductor quantum dots are emerging as a promising system to study quantum information science and to perform sensitive metrology. Their weak interaction with the environment leads to long coherence times and robust storage for quantum information, and the intrinsic tunability of semiconductors allows for controllable operations, initialization, and readout of their quantum state. These spin qubits are also promising candidates for the building block for a scalable quantum information processor due to their prospects for scalability and miniaturization. However, several obstacles limit the performance of quantum information experiments in these systems. For example, the weak coupling to the environment makes inter-qubit operations challenging, and a fluctuating nuclear magnetic field limits the performance of single-qubit operations. The focus of this thesis will be several experiments which address some of the outstanding problems in semiconductor spin qubits, in particular, singlet-triplet (S-T0) qubits. We use these qubits to probe both the electric field and magnetic field noise that limit the performance of these qubits. The magnetic noise bath is probed with high bandwidth and precision using novel techniques borrowed from the field of Hamiltonian learning, which are effective due to the rapid control and readout available in S-T 0 qubits. These findings allow us to effectively undo the undesired effects of the fluctuating nuclear magnetic field by tracking them in real-time, and we demonstrate a 30-fold improvement in the coherence time T2*. We probe the voltage noise environment of the qubit using coherent qubit oscillations, which is partially enabled by control of the nuclear magnetic field. We find that the voltage noise bath is frequency-dependent, even at frequencies as high as 1MHz, and it shows surprising and, as of yet, unexplained temperature dependence. We leverage this knowledge of the voltage noise environment, the
Magnetic resonance in a singlet-triplet Josephson junction
NASA Astrophysics Data System (ADS)
Elster, Lars; Houzet, Manuel; Meyer, Julia S.
2016-03-01
We study a singlet-triplet Josephson junction between a conventional s -wave superconductor and an unconventional px-wave superconductor. The Andreev spectrum of the junction yields a spontaneous magnetization in equilibrium. This allows manipulating the occupation of the Andreev levels using an ac Zeeman field. The induced Rabi oscillations manifest themselves as a resonance in the current-phase relation. For a circularly polarized magnetic field, we find a spin selection rule, yielding Rabi oscillations only in a certain interval of the superconducting phase difference.
Quantum dynamics study of singlet-triplet transitions in s-trans-1,3-butadiene
NASA Astrophysics Data System (ADS)
Nikoobakht, Behnam; Köppel, Horst
2016-05-01
The intersystem crossing dynamics of s-trans-1,3-butadiene in its lowest singlet and triplet states is studied theoretically, employing a fully quantal approach for the first time. The electronic states 21Ag, 11Bu, 13Bu and 13Ag, which interact vibronically and via the spin-orbit coupling are treated in the calculation, thus covering the lowest spin-forbidden electronic transitions. Up to five nuclear degrees of freedom, including out-of-plane dihedral angles are included in our investigation. The calculation of potential energy surfaces relies on the CASPT2 method, and the evaluation of spin-orbit coupling matrix elements using the full two-electron Breit-Pauli Hamiltonian is performed by utilizing the MRCI wavefunction. The latter dependence on the nuclear coordinates is included for the first time. An electronic population transfer on the sub-picosecond time scale due to intersystem crossing is obtained, a mechanism that can contribute to the singlet-triplet transitions in the electron energy loss spectrum of s-trans-1, 3-butadiene. It is found that the dependence of the spin-orbit coupling on the out-of-plane coordinates plays a dominant role in these singlet-triplet transitions. The amount of population transfer to the 13Ag and 13Bu states is roughly of the same order of magnitude.
All-electrical control of a singlet-triplet qubit coupled to a single nuclear spin
NASA Astrophysics Data System (ADS)
Jacobson, N. Tobias; Harvey-Collard, Patrick; Baczewski, Andrew; Gamble, John; Rudolph, Martin; Nielsen, Erik; Muller, Richard; Carroll, Malcolm
Donor nuclear spins in isotopically purified silicon have very long coherence times, suggesting that they may form high-quality quantum memories. We propose that coupling these nuclear spins to few-electron quantum dots could enable nuclear spin readout and two-qubit operations of the joint quantum dot and nuclear spin system without the need for electron spin resonance. As a step towards this goal, our group recently demonstrated coherent singlet/triplet electron spin rotations induced by the hyperfine interaction between electronic spin degrees of freedom and a single nuclear spin in isotopically purified silicon. In this talk, I will discuss the feasibility of universal all-electrical control of such a singlet/triplet electron spin qubit and explore the decoherence mechanisms that we expect to dominate. Finally, I will examine the relative merits of AC and pulsed DC gating schemes. Sandia is a multi-program laboratory managed and operated by Sandia Corporation, a wholly owned subsidiary of Lockheed Martin Corporation, for the US Department of Energy National Nuclear Security Administration under Contract No. DE-AC04- 94AL85000.
Is Nitrate Anion Photodissociation Mediated by Singlet-Triplet Absorption?
Svoboda, Ondřej; Slavíček, Petr
2014-06-01
Photolysis of the nitrate anion is involved in the oxidation processes in the hydrosphere, cryosphere, and stratosphere. While it is known that the nitrate photolysis in the long-wavelength region proceeds with a very low quantum yield, the mechanism of the photodissociation remains elusive. Here, we present the quantitative modeling of singlet-singlet and singlet-triplet absorption spectra in the atmospherically relevant region around 300 nm, and we argue that a spin-forbidden transition between the singlet ground state and the first triplet state contributes non-negligibly to the nitrate anion photolysis. We further propose that the nitrate anion excited into the first singlet excited state relaxes nonradiatively into its ground state. The full understanding of the nitrate anion photolysis can improve modeling of the asymmetric solvation in the atmospheric processes, e.g., photolysis on the surfaces of ice or snow. PMID:26273880
High-fidelity singlet-triplet S -T- qubits in inhomogeneous magnetic fields
NASA Astrophysics Data System (ADS)
Wong, Clement H.; Eriksson, M. A.; Coppersmith, S. N.; Friesen, Mark
2015-07-01
We propose an optimized set of quantum gates for a singlet-triplet qubit in a double quantum dot with two electrons utilizing the S -T- subspace. Qubit rotations are driven by the applied magnetic field and a field gradient provided by a micromagnet. We optimize the fidelity of this qubit as a function of the magnetic fields, taking advantage of "sweet spots" where the rotation frequencies are independent of the energy level detuning, providing protection against charge noise. We simulate gate operations and qubit rotations in the presence of quasistatic noise from charge and nuclear spins as well as leakage to nonqubit states. Our results show that, for silicon quantum dots, gate fidelities greater than 99 % should be realizable, for rotations about two nearly orthogonal axes.
Statistical equilibrium in cometary C2. IV - A 10 level model including singlet-triplet transitions
NASA Technical Reports Server (NTRS)
Krishna Swamy, K. S.; O'Dell, C. R.
1987-01-01
Resonance fluorescence theory was used to calculate the population distribution in the energy states of the C2 molecule in comets. Ten electronic states, each with 14 vibrational states, were used in the calculations. These new calculations differ from earlier work in terms of additional electronic levels and the role of singlet-triplet transitions between the b and X levels. Since transition moments are not known, calculations are made of observable flux ratios for an array of possible values. Comparison with existing observations indicates that the a-X transition is very important, and there is marginal indication that the b-X transition is present. Swan band sequence flux ratios at large heliocentric distance are needed, as are accurate Mulliken/Swan and Phillips/Ballik-Ramsay (1963) observations.
Filter function formalism beyond pure dephasing and non-Markovian noise in singlet-triplet qubits
NASA Astrophysics Data System (ADS)
Barnes, Edwin; Rudner, Mark S.; Martins, Frederico; Malinowski, Filip K.; Marcus, Charles M.; Kuemmeth, Ferdinand
2016-03-01
The filter function formalism quantitatively describes the dephasing of a qubit by a bath that causes Gaussian fluctuations in the qubit energies with an arbitrary noise power spectrum. Here, we extend this formalism to account for more general types of noise that couple to the qubit through terms that do not commute with the qubit's bare Hamiltonian. Our approach applies to any power spectrum that generates slow noise fluctuations in the qubit's evolution. We demonstrate our formalism in the case of singlet-triplet qubits subject to both quasistatic nuclear noise and 1 /ωα charge noise and find good agreement with recent experimental findings. This comparison shows the efficacy of our approach in describing real systems and additionally highlights the challenges with distinguishing different types of noise in free induction decay experiments.
Capacitively coupled singlet-triplet qubits in the double charge resonant regime
NASA Astrophysics Data System (ADS)
Srinivasa, V.; Taylor, J. M.
2015-12-01
We investigate a method for entangling two singlet-triplet qubits in adjacent double quantum dots via capacitive interactions. In contrast to prior work, here we focus on a regime with strong interactions between the qubits. The interplay of the interaction energy and simultaneous large detunings for both double dots gives rise to the "double charge resonant" regime, in which the unpolarized (1111) and fully polarized (0202) four-electron states in the absence of interqubit tunneling are near degeneracy, while being energetically well separated from the partially polarized (0211 and 1102) states. A rapid controlled-phase gate may be realized by combining time evolution in this regime in the presence of intraqubit tunneling and the interqubit Coulomb interaction with refocusing π pulses that swap the singly occupied singlet and triplet states of the two qubits via, e.g., magnetic gradients. We calculate the fidelity of this entangling gate, incorporating models for two types of noise—charge fluctuations in the single-qubit detunings and charge relaxation within the low-energy subspace via electron-phonon interaction—and identify parameter regimes that optimize the fidelity. The rates of phonon-induced decay for pairs of GaAs or Si double quantum dots vary with the sizes of the dipolar and quadrupolar contributions and are several orders of magnitude smaller for Si, leading to high theoretical gate fidelities for coupled singlet-triplet qubits in Si dots. We also consider the dependence of the capacitive coupling on the relative orientation of the double dots and find that a linear geometry provides the fastest potential gate.
Noise filtering of composite pulses for singlet-triplet qubits.
Yang, Xu-Chen; Wang, Xin
2016-01-01
Semiconductor quantum dot spin qubits are promising candidates for quantum computing. In these systems, the dynamically corrected gates offer considerable reduction of gate errors and are therefore of great interest both theoretically and experimentally. They are, however, designed under the static-noise model and may be considered as low-frequency filters. In this work, we perform a comprehensive theoretical study of the response of a type of dynamically corrected gates, namely the supcode for singlet-triplet qubits, to realistic 1/f noises with frequency spectra 1/ω(α). Through randomized benchmarking, we have found that supcode offers improvement of the gate fidelity for α 1 and the improvement becomes exponentially more pronounced with the increase of the noise exponent in the range 1 α ≤ 3 studied. On the other hand, for small α, supcode will not offer any improvement. The δJ-supcode, specifically designed for systems where the nuclear noise is absent, is found to offer additional error reduction than the full supcode for charge noises. The computed filter transfer functions of the supcode gates are also presented. PMID:27383129
Noise filtering of composite pulses for singlet-triplet qubits
Yang, Xu-Chen; Wang, Xin
2016-01-01
Semiconductor quantum dot spin qubits are promising candidates for quantum computing. In these systems, the dynamically corrected gates offer considerable reduction of gate errors and are therefore of great interest both theoretically and experimentally. They are, however, designed under the static-noise model and may be considered as low-frequency filters. In this work, we perform a comprehensive theoretical study of the response of a type of dynamically corrected gates, namely the supcode for singlet-triplet qubits, to realistic 1/f noises with frequency spectra 1/ωα. Through randomized benchmarking, we have found that supcode offers improvement of the gate fidelity for α 1 and the improvement becomes exponentially more pronounced with the increase of the noise exponent in the range 1 α ≤ 3 studied. On the other hand, for small α, supcode will not offer any improvement. The δJ-supcode, specifically designed for systems where the nuclear noise is absent, is found to offer additional error reduction than the full supcode for charge noises. The computed filter transfer functions of the supcode gates are also presented. PMID:27383129
Noise filtering of composite pulses for singlet-triplet qubits
NASA Astrophysics Data System (ADS)
Wang, Xin; Yang, Xu-Chen
Dynamically corrected gates are useful measures to combat decoherence in spin qubit systems. They are, however, mostly designed assuming the static-noise model and may thus be considered low-frequency noise filters. In this talk we carefully examine the applicability of a particular type of dynamically corrected gates, namely the
Singlet-triplet annihilation in single LHCII complexes.
Gruber, J Michael; Chmeliov, Jevgenij; Krüger, Tjaart P J; Valkunas, Leonas; van Grondelle, Rienk
2015-08-14
In light harvesting complex II (LHCII) of higher plants and green algae, carotenoids (Cars) have an important function to quench chlorophyll (Chl) triplet states and therefore avoid the production of harmful singlet oxygen. The resulting Car triplet states lead to a non-linear self-quenching mechanism called singlet-triplet (S-T) annihilation that strongly depends on the excitation density. In this work we investigated the fluorescence decay kinetics of single immobilized LHCIIs at room temperature and found a two-exponential decay with a slow (3.5 ns) and a fast (35 ps) component. The relative amplitude fraction of the fast component increases with increasing excitation intensity, and the resulting decrease in the fluorescence quantum yield suggests annihilation effects. Modulation of the excitation pattern by means of an acousto-optic modulator (AOM) furthermore allowed us to resolve the time-dependent accumulation and decay rate (∼7 μs) of the quenching species. Inspired by singlet-singlet (S-S) annihilation studies, we developed a stochastic model and then successfully applied it to describe and explain all the experimentally observed steady-state and time-dependent kinetics. That allowed us to distinctively identify the quenching mechanism as S-T annihilation. Quantitative fitting resulted in a conclusive set of parameters validating our interpretation of the experimental results. The obtained stochastic model can be generalized to describe S-T annihilation in small molecular aggregates where the equilibration time of excitations is much faster than the annihilation-free singlet excited state lifetime. PMID:26156159
The Predicted Spectrum and Singlet-Triplet Interaction of the Hypermetallic Molecule SrOSr
NASA Astrophysics Data System (ADS)
Ostojić, B.; Jensen, Per; Schwerdtfeger, P.; Bunker, P. R.
2013-10-01
In accordance with previous studies in our group on Be, Mg, and Ca hypermetallic oxides, we find that SrOSr has a linear X-1Σg+ ground electronic state and a very low lying first excited -3Σu+ triplet electronic state. No gas-phase spectrum of this molecule has been assigned yet, and to encourage and assist in its discovery we present a complete ab initio simulation, with absolute intensities, of the infrared absorption spectrum for both electronic states. The three-dimensional potential energy surfaces and the electric dipole moment surfaces of the X-1Σg+ and -3Σu+ electronic states are calculated using a multireference configuration interaction (MRCISD) approach in combination with internally contracted multireference perturbation theory (RS2C) based on complete active space self-consistent field (CASSCF) wave functions applying a Sadlej pVTZ basis set for both O and Sr and the Stuttgart relativistic small-core effective core potential for Sr. The infrared spectra are simulated using the MORBID program system. We also calculate vertical excitation energies and transition moments for several excited singlet and triplet electronic states in order to predict the positions and intensities of the most prominent singlet and triplet electronic absorption bands. Finally, for this heavy molecule, we calculate the singlet-triplet interaction matrix elements between close-lying vibronic levels of the X- and - electronic states and find them to be very small.
NASA Astrophysics Data System (ADS)
Wolfe, Michael; Kestner, Jason
Electrons confined in lateral quantum dots are promising candidates for scalable quantum bits. Particularly, singlet-triplet qubits can entangle electrostatically and offer long coherence times due to their weak interactions with the environment. However, fast two-qubit operations are challenging. We examine the dynamics of singlet triplet qubits capacitively coupled to a classical transmission line resonator driven near resonance. We numerically simulate the dynamics of the von Neumann entanglement entropy and investigate parameters of the coupling element that optimizes the operation time for the qubit.
Das, Soumyajit; Wu, Jishan
2015-12-01
Recent developments of open-shell singlet diradicaloids motivated the search for stable singlet-triplet bistable nonalternant polycyclic hydrocarbons. During the synthesis of this type of molecule, such as the dibenzo-cyclohepta[def]fluorene 3, an unexpected azulene-to-naphthalene rearrangement was observed at room temperature, which resulted in new nonalternant hydrocarbons 8a/8b with a closed-shell singlet ground state. These studies provided insight into the unique chemistry of azulene and challenges for the synthesis of singlet-triplet bistable polycyclic hydrocarbons. PMID:26569547
Singlet-Triplet Excitations in the Unconventional Spin-Peierls System TiOBr
NASA Astrophysics Data System (ADS)
Clancy, J. P.; Gaulin, B. D.; Adams, C. P.; Granroth, G. E.; Kolesnikov, A. I.; Sherline, T. E.; Chou, F. C.
2011-03-01
TiOBr belongs to a select group of quasi-one-dimensional materials which undergo a spin-Peierls (SP) phase transition and develop a dimerized singlet ground state at low temperatures. However, unlike conventional SP systems, TiOBr exhibits not one, but two successive phase transitions upon cooling: a continuous transition into an incommensurate SP state at TC 2 ~ 48 K, followed by a discontinuous transition into a commensurate SP state at TC 1 ~ 27 K. We have performed time-of-flight neutron scattering measurements on powder samples of TiOBr using the fine-resolution Fermi chopper spectrometer (SEQUOIA) at the Spallation Neutron Source. These measurements reveal two branches of magnetic excitations within the commensurate and incommensurate SP phases, which we associate with n = 1 and n = 2 triplet excitations out of the singlet ground state. This study represents the first direct measure of the singlet-triplet energy gap in TiOBr, which we have determined to be Eg = 21.2 +/- 1.0 meV.
Interlaced Dynamical Decoupling and Coherent Operation of a Singlet-Triplet Qubit
NASA Astrophysics Data System (ADS)
Barthel, C.; Medford, J.; Marcus, C. M.; Hanson, M. P.; Gossard, A. C.
2010-12-01
We experimentally demonstrate coherence recovery of singlet-triplet superpositions by interlacing qubit rotations between Carr-Purcell (CP) echo sequences. We then compare the performance of Hahn, CP, concatenated dynamical decoupling (CDD), and Uhrig dynamical decoupling for singlet recovery. In the present case, where gate noise and drift combined with spatially varying hyperfine coupling contribute significantly to dephasing, and pulses have limited bandwidth, CP and CDD yield comparable results, with T2˜80μs.
Singlet-triplet electron spin qubit in Si/SiGe double quantum dot
NASA Astrophysics Data System (ADS)
Wu, Xian
In this thesis, we study the electronic properties of devices made from Si/SiGe heterostructures and demonstrate universal control of a two-electron spin qubit in a double quantum dot. First, we introduce the basic concepts of a quantum bit (qubit), which is the fundamental building block of a quantum computer. We choose to use electron spin states in a solid state device as the hardware for implementing a qubit. The solid state device is made in a Si/SiGe heterostructure, in which a two dimensional electron gas (2DEG) forms at the interface of a Si layer and a SiGe layer at cryogenic temperatures. Metal gates are patterned on top of the heterostrucutres to confine electrons in the two lateral directions. We characterize the material by fabricating Hall bars and performing magnetotransport measurements on those Hall bars to extract the carrier density and mobility of the 2DEG formed in each material. We study the surface effects of modulation doped heterostructures on the 2DEG formed underneath and demonstrate that the quality of the surface affects the property of the buried 2DEG in a Si/SiGe heterostructure. In a double quantum dot, the spin singlet state and the spin-zero triplet state of two electrons can be used as the qubit basis states. The energy difference between singlet and triplet states induces rotations about the Z axis in the Bloch sphere. The difference in magnetic field DeltaB between the two sides of the double dot, arising from the coupling to the nuclear spins in the host material, drives singlet-triplet state rotation about the X axis in the Blochsphere. X rotation is poor because this nuclear Delta B is unstable. We fabricate a Si/SiGe double quantum dot with an integrated micromagnet, which generates a larger and more stable Delta B to improve X rotation. Using this DeltaB, we demonstrate coherent rotation of the qubit's Bloch vector about two different axes of the Bloch sphere. The inhomogeneous spin coherence time T 2* is determined. We
Collisionally-Mediated Singlet-Triplet Crossing in ˜{a}1A1 CH_2 Revisited: (010) Coupling
NASA Astrophysics Data System (ADS)
Le, Anh T.; Hall, Gregory; Sears, Trevor
2014-06-01
Methylene, CH2, possesses a ground ˜{X}3B1 ground electronic state and an excited ˜{a}1A1 state only 3150cm-1 higher in energy. The collision-induced singlet-triplet crossing in the gaseous mixtures is important in determining overall reaction rates and chemical behavior. Accidental near-degeneracies between rotational levels of the singlet state and the vibrationally excited triplet state result in a few gateway rotational levels that mediate collision-induced intersystem crossing. The mixed states can be recognized and quantified by deperturbation, knowing the zero-order singlet and triplet energy levels. Hyperfine structure can be used as alternative indicator of singlet-triplet mixing. Non-zero mixing will induce hyperfine splittings intermediate between the unresolved hyperfine structure of pure singlet and the resolvable (≈50MHz) splittings of pure triplet, arising from the (I\\cdotS) interaction in the ortho states, where nuclear spin I=1. Collision-induced intersystem crossing rates from the (010) state are comparable to those for (000), yet the identities and characters of the presumed gateway states are unknown. A new spectrometer is under construction to investigate triplet mixing rotational levels of ˜{a}1A1(010) by sub-Doppler measurements of perturbation-induced hyperfine splittings. Their observation will permit the identification of gateway states and quantification of the degree of triplet contamination of the singlet wavefunction. Progress in the measurements and the analysis of rotational energy transfer in (010) will be reported. Acknowledgments: Work at Brookhaven National Laboratory was carried out under Contract No. DE-AC02-98CH10886 with the U.S. Department of Energy and supported by its Office of Basic Energy Sciences, Division of Chemical Sciences, Geosciences and Biosciences. C.-H. Chang, G. E. Hall, T. J. Sears, J. Chem. Phys 133, 144310(2010) G. E. Hall, A. V. Komissarov, and T. J. Sears, J. Phys. Chem. A 108 7922-7927 (2004)
Fault-tolerant quantum computation for singlet-triplet qubits with leakage errors
NASA Astrophysics Data System (ADS)
Mehl, Sebastian; Bluhm, Hendrik; DiVincenzo, David P.
2015-02-01
We describe and analyze leakage errors of singlet-triplet qubits. Even though leakage errors are a natural problem for spin qubits encoded using quantum dot arrays, they have obtained little attention in previous studies. We describe the realization of leakage correction protocols that can be implemented together with the quantum error correction protocol of the surface code. Furthermore we construct explicit leakage reduction units that need, in the ideal setup, as few as three manipulation steps. Our study shows that leakage errors can be corrected without the need of measurements and at the cost of only a few additional ancilla qubits and gate operations compared to standard quantum error correction codes.
NASA Astrophysics Data System (ADS)
Thorsmølle, V. K.; Averitt, R. D.; Demsar, J.; Smith, D. L.; Tretiak, S.; Martin, R. L.; Chi, X.; Crone, B. K.; Ramirez, A. P.; Taylor, A. J.
2009-01-01
We present a comparative study of ultrafast photoconversion dynamics in tetracene (Tc) and pentacene (Pc) single crystals and Pc films using optical pump-probe spectroscopy. Photoinduced absorption in Tc and Pc crystals is activated and temperature-independent, respectively, demonstrating dominant singlet-triplet exciton fission. In Pc films (as well as C60-doped films) this decay channel is suppressed by electron trapping. These results demonstrate the central role of crystallinity and purity in photogeneration processes and will constrain the design of future photovoltaic devices.
Thorsmølle, V K; Averitt, R D; Demsar, J; Smith, D L; Tretiak, S; Martin, R L; Chi, X; Crone, B K; Ramirez, A P; Taylor, A J
2009-01-01
We present a comparative study of ultrafast photoconversion dynamics in tetracene (Tc) and pentacene (Pc) single crystals and Pc films using optical pump-probe spectroscopy. Photoinduced absorption in Tc and Pc crystals is activated and temperature-independent, respectively, demonstrating dominant singlet-triplet exciton fission. In Pc films (as well as C60-doped films) this decay channel is suppressed by electron trapping. These results demonstrate the central role of crystallinity and purity in photogeneration processes and will constrain the design of future photovoltaic devices. PMID:19257238
Cotton, F.A.; Eglin, J.L.; Bo Hong; James, C.A. )
1993-05-12
A series of quadruply bonded dimolybdenum and ditungsten compounds M[sub 2]X[sub 4](PP)[sub 2] (M = Mo, W; PP = bidentate phosphine ligands; X = Cl, Br, I) with internal rotational angles [chi] varying from 0.0 to 69.4[degrees] have been studied. Their [sup 31]P[l brace][sup 1]H[r brace] NMR spectra are characterized by their temperature-dependent shifts and line widths that broaden with increasing temperature. A nonlinear, least-squares fit of this temperature dependence of the paramagnetic shifts for their NMR signals allows the evaluation of the singlet-triplet energy separation ([minus]2J), the diamagnetic shift (H[sub dia]), and the electron-nucleus hyperfine coupling constant (A). The singlet-triplet energy separations for all the compounds investigated are found to be in the range 1200-3000 cm[sup [minus]1]. It is now clearly established that the ground state remains [sup 1]A[sub 1g] ([delta][sup 2]) even at [chi] = 45[degrees], where [sup 3]A[sub 2u] ([delta][delta]*) lies 1230 cm[sup [minus]1] above it. The [delta]-bond energy and electronic [delta]-barrier can also be experimentally estimated as 13.8[+-]0.5 kcal mol[sup [minus]1] and 10.3[+-]0.5 kcal mol[sup [minus]1], respectively. 32 refs., 3 figs., 1 tab.
Dynamically corrected gates for singlet-triplet spin qubits with control-dependent errors
NASA Astrophysics Data System (ADS)
Jacobson, N. Tobias; Witzel, Wayne M.; Nielsen, Erik; Carroll, Malcolm S.
2013-03-01
Magnetic field inhomogeneity due to random polarization of quasi-static local magnetic impurities is a major source of environmentally induced error for singlet-triplet double quantum dot (DQD) spin qubits. Moreover, for singlet-triplet qubits this error may depend on the applied controls. This effect is significant when a static magnetic field gradient is applied to enable full qubit control. Through a configuration interaction analysis, we observe that the dependence of the field inhomogeneity-induced error on the DQD bias voltage can vary systematically as a function of the controls for certain experimentally relevant operating regimes. To account for this effect, we have developed a straightforward prescription for adapting dynamically corrected gate sequences that assume control-independent errors into sequences that compensate for systematic control-dependent errors. We show that accounting for such errors may lead to a substantial increase in gate fidelities. Sandia National Laboratories is a multi-program laboratory managed and operated by Sandia Corporation, a wholly owned subsidiary of Lockheed Martin Corporation, for the U.S. DOE's National Nuclear Security Administration under contract DE-AC04-94AL85000.
House, M G; Kobayashi, T; Weber, B; Hile, S J; Watson, T F; van der Heijden, J; Rogge, S; Simmons, M Y
2015-01-01
Spin states of the electrons and nuclei of phosphorus donors in silicon are strong candidates for quantum information processing applications given their excellent coherence times. Designing a scalable donor-based quantum computer will require both knowledge of the relationship between device geometry and electron tunnel couplings, and a spin readout strategy that uses minimal physical space in the device. Here we use radio frequency reflectometry to measure singlet-triplet states of a few-donor Si:P double quantum dot and demonstrate that the exchange energy can be tuned by at least two orders of magnitude, from 20 μeV to 8 meV. We measure dot-lead tunnel rates by analysis of the reflected signal and show that they change from 100 MHz to 22 GHz as the number of electrons on a quantum dot is increased from 1 to 4. These techniques present an approach for characterizing, operating and engineering scalable qubit devices based on donors in silicon. PMID:26548556
NASA Astrophysics Data System (ADS)
House, M. G.; Kobayashi, T.; Weber, B.; Hile, S. J.; Watson, T. F.; van der Heijden, J.; Rogge, S.; Simmons, M. Y.
2015-11-01
Spin states of the electrons and nuclei of phosphorus donors in silicon are strong candidates for quantum information processing applications given their excellent coherence times. Designing a scalable donor-based quantum computer will require both knowledge of the relationship between device geometry and electron tunnel couplings, and a spin readout strategy that uses minimal physical space in the device. Here we use radio frequency reflectometry to measure singlet-triplet states of a few-donor Si:P double quantum dot and demonstrate that the exchange energy can be tuned by at least two orders of magnitude, from 20 μeV to 8 meV. We measure dot-lead tunnel rates by analysis of the reflected signal and show that they change from 100 MHz to 22 GHz as the number of electrons on a quantum dot is increased from 1 to 4. These techniques present an approach for characterizing, operating and engineering scalable qubit devices based on donors in silicon.
Ibeji, Collins U; Ghosh, Debashree
2015-04-21
Over the last few years people have been interested in the process of singlet fission, owing to its relevance to solar cell technology. The energetics of singlet fission is intimately related to singlet-triplet (ST) gaps and energies of singlet excited states. However, accurate calculations of ST gaps in polyacenes are complicated due to near degeneracies in the π orbitals, and therefore, have been quite challenging. The spin-flip equation-of-motion coupled-cluster (SF-EOM-CC) and its perturbative approximation have been shown to correctly treat situations involving electronic degeneracies and near degeneracies. In this work, we use various spin-flip methods to benchmark the ST gaps of small polyacenes and show that the error in the ST gaps with respect to the experiment is small and does not increase appreciably with the system size. The diradical and polyradical character of the polyacene ground states increase with the system size. However, for the small polyacenes the open-shell character of the ground state is still small enough to be treated using single reference methods. PMID:25779893
Excitonic singlet-triplet ratios in molecular and polymeric organic materials
NASA Astrophysics Data System (ADS)
Baldo, Marc; Agashe, Shashank; Forrest, Stephen
2002-03-01
A simple technique is described for the determination of the internal efficiency and excitonic singlet-triplet formation statistics of electroluminescent organic thin films. The internal efficiency is measured by optically exciting a luminescent film within an electroluminescent device under reverse bias. This gives minimum singlet fractions of (0.20+/-0.03) and (0.19+/-0.04) for tris(8-hydroxyquinoline) aluminum (Alq3) and poly[2-methoxy-5-(2-ethylhexyloxy)-1,4-phenylenevinylene] (MEH-PPV), respectively. These results are discussed in terms of the current understanding of exciton formation within organic materials. We also present measurements of the out-coupling fraction, or the fraction of photons emitted in the forward direction, as a function of the position of the emitting layer within a microcavity.
The holographic recording in photopolymer by excitation forbidden singlet-triplet transitions
NASA Astrophysics Data System (ADS)
Shelkovnikov, V. V.; Pen, E. F.; Russkich, V. V.; Vasiliev, E. V.; Kovalevsky, V. I.
2006-05-01
The possibility and features of the holographic recording by excitation of the forbidden singlet-triplet transitions are considered in the report. The experimental demonstration of the hologram recording on forbidden transition is carried out in thick photopolymer material sensitized by Erithrozine dye. The single hologram with diffraction efficiency DE=50% and 16 angle multiplexing hologram were recorded by irradiation of the low intensity He-Ne laser (632 nm) at high concentration of the sensitizing dye and at high optical density in allowed absorption band of dye. The growth of DE of transition hologram depending on the Kr+(647 nm) laser irradiation intensity of was studied. The observed linear dependence of the maximal rate of DE growth on the intensity of recording irradiation was explained by two steps-two photon excitation (T I<--S 0, T II<--T I) of the dye in the photopolymer samples.
Tam, Nguyen Minh; Hang, Tran Dieu; Pham, Hung Tan; Nguyen, Huyen Thi; Pham-Ho, My Phuong; Denis, Pablo A; Nguyen, Minh Tho
2015-04-30
We revisit the singlet-triplet energy gap (ΔE(ST)) of silicon trimer and evaluate the gaps of its derivatives by attachment of a cation (H(+), Li(+), Na(+), and K(+)) using the wavefunction-based methods including the composite G4, coupled-cluster theory CCSD(T)/CBS, CCSDT and CCSDTQ, and CASSCF/CASPT2 (for Si3) computations. Both (1)A1 and (3)A2' states of Si3 are determined to be degenerate. An intersystem crossing between both states appears to be possible at a point having an apex bond angle of around α = 68 ± 2° which is 16 ± 4 kJ/mol above the ground state. The proton, Li(+) and Na(+) cations tend to favor the low-spin state, whereas the K(+) cation favors the high-spin state. However, they do not modify significantly the ΔE(ST). The proton affinity of silicon trimer is determined as PA(Si3) = 830 ± 4 kJ/mol at 298 K. The metal cation affinities are also predicted to be LiCA(Si3) = 108 ± 8 kJ/mol, NaCA(Si3) = 79 ± 8 kJ/mol and KCA(Si3) = 44 ± 8 kJ/mol. The chemical bonding is probed using the electron localization function, and ring current analyses show that the singlet three-membered ring Si3 is, at most, nonaromatic. Attachment of the proton and Li(+) cation renders it anti-aromatic. PMID:25694392
Cascading Proximity Effect and Singlet-Triplet Mixing in Rotating Magnetization Junctions
NASA Astrophysics Data System (ADS)
Bill, Andreas; Baker, Thomas E.; Richie-Halford, Adam
2015-03-01
The proximity of a superconductor to an inhomogeneous magnetic material induces singlet and triplet pair correlations in the hybrid structure. The amount of each component and their presence deep in the magnetic material strongly depends on the magnetic inhomogeneity. We present a comparative study of pair correlations in a diffusive magnetic Josephson junction involving a multilayer with misaligned magnetization, a cosine-type helical structure and a more flexible and realistic domain wall of an exchange spring. Using the cascading effect we demonstrate that the three systems induce qualitatively different mixtures of correlations. In particular, we show that misaligned and continuously rotating magnetizations do not display the same physical state. Analyzing the Gor'kov functions we find that so-called short range singlet correlations can be found deep in the magnetic material and compete with triplet correlations giving rise to the so-called singlet-triplet 0 - π transition. We gratefully acknowledge support from the National Science Foundation (DMR-1309341). TEB graciously thanks the support of the UC Irvine Achievement Rewards for College Scientists Fellowship.
Nonequilibrium dynamics of a singlet-triplet Anderson impurity near the quantum phase transition
NASA Astrophysics Data System (ADS)
Roura Bas, P.; Aligia, A. A.
2010-01-01
We study the singlet-triplet Anderson model (STAM) in which a configuration with a doublet is hybridized with another containing a singlet and a triplet, as a minimal model to describe two-level quantum dots coupled to two metallic leads in effectively a one-channel fashion. The model has a quantum phase transition which separates regions of a doublet and a singlet ground state. The limits of integer valence of the STAM (which include a model similar to the underscreened spin-1 Kondo model) are derived and used to predict the behavior of the conductance through the system on both sides of the transition, where it jumps abruptly. At a special quantum critical line, the STAM can be mapped to an infinite- U ordinary Anderson model (OAM) plus a free spin 1/2. We use this mapping to obtain the spectral densities of the STAM as a function of those of the OAM at the transition. Using the non-crossing approximation (NCA), we calculate the spectral densities and conductance through the system as a function of temperature and bias voltage, and determine the changes that take place at the quantum phase transition. The separation of the spectral density into a singlet and a triplet part allows us to shed light on the underlying physics and to explain a shoulder observed recently in the zero bias conductance as a function of temperature in transport measurements through a single fullerene molecule (Roch et al 2008 Nature 453 633). The structure with three peaks observed in nonequilibrium transport in these experiments is also explained.
NASA Astrophysics Data System (ADS)
Wang, Xin; Barnes, Edwin; Kestner, Jason P.; Bishop, Lev S.; Das Sarma, Sankar
2013-03-01
We generalize our SUPCODE pulse sequences for singlet-triplet qubits to correct errors from imperfect control. This yields gates that are simultaneously corrected for both charge noise and magnetic field gradient fluctuations, addressing the two dominant T2* processes. By using this more efficient version of SUPCODE, we are able to introduce this capability while also substantially reducing the overall pulse time compared to the previous sequence. We show that our sequence remains realistic under experimental constraints such as finite bandwidth. This work is supported by LPS-NSA-CMTC, IARPA-MQCO and CNAM.
NASA Astrophysics Data System (ADS)
Kestner, Jason; Barnes, Edwin; Wang, Xin; Bishop, Lev; Das Sarma, Sankar
2013-03-01
We use previously described single-qubit SUPCODE pulses on both intra-qubit and inter-qubit exchange couplings, integrated with existing strategies such as BB1, to theoretically construct a CNOT gate that is robust against both charge noise and magnetic field gradient fluctuations. We show how this allows scalable, high-fidelity implementation of arbitrary multi-qubit operations using singlet-triplet spin qubits in the presence of experimentally realistic noise. This work is supported by LPS-NSA-CMTC, IARPA-MQCO and CNAM.
Minaev, B.F.
1999-09-09
The molecular absorption spectra of hypochlorous, hypobromous, and hypoiodous acids have been studied by multiconfiguration self-consistent field (MCSCF) calculations with linear and quadratic response techniques. The complete form of the spin-orbit coupling (SOC) operator is accounted. The singlet-triplet transition to the lowest triplet state {sup 3}A{double{underscore}prime} {l{underscore}arrow} X{sup 1}A{prime} is shown to be responsible for the weak long-wavelength tail absorption and photodissociation in these molecules. The transition is polarized along the O-X bond (X = Cl, Br, I) and has an oscillator strength equal 6 x 10{sup {minus}6}, 8 x 10{sup {minus}5}, and 2 x 10{sup {minus}4} for hypochlorous, hypobromous, and hypoiodous acids, respectively. The second singlet-triplet transition {sup 3}A{prime} {l{underscore}arrow} X{sup 1}A{prime} comes to the region of the first singlet-singlet {sup 1}A{double{underscore}prime} {l{underscore}arrow} X{sup 1}A{prime} absorption and contributes significantly to the total cross-section at wavelengths {lambda} {approx} 300--320 nm (X = Cl), {lambda} {approx} 340--360 nm (X = Br), and {lambda} {approx} 400 nm (X = I). In the last case the singlet-triplet transition {sup 3}A{prime} {l{underscore}arrow} X{sup 1}A{prime} produces predominant contribution to HOI absorption in the visible region. All states are dissociative, so the singlet-triplet absorption contributes to the yield of photolysis in the important near-UV and visible region close to the intense solar actinic flux. Contributions to the removal mechanisms for atmospheric HOCl, HOBr, and HOI species are shortly discussed. The minor loss process of ozone in troposphere because of the HOI reservoir sink is getting evident on the ground of this calculations. The importance of SOC accounting for atmospheric photochemistry problems is stressed.
Chen, Ting; Zheng, Lei; Yuan, Jie; An, Zhongfu; Chen, Runfeng; Tao, Ye; Li, Huanhuan; Xie, Xiaoji; Huang, Wei
2015-01-01
Developing organic optoelectronic materials with desired photophysical properties has always been at the forefront of organic electronics. The variation of singlet-triplet splitting (ΔEST) can provide useful means in modulating organic excitons for diversified photophysical phenomena, but controlling ΔEST in a desired manner within a large tuning scope remains a daunting challenge. Here, we demonstrate a convenient and quantitative approach to relate ΔEST to the frontier orbital overlap and separation distance via a set of newly developed parameters using natural transition orbital analysis to consider whole pictures of electron transitions for both the lowest singlet (S1) and triplet (T1) excited states. These critical parameters revealed that both separated S1 and T1 states leads to ultralow ΔEST; separated S1 and overlapped T1 states results in small ΔEST; and both overlapped S1 and T1 states induces large ΔEST. Importantly, we realized a widely-tuned ΔEST in a range from ultralow (0.0003 eV) to extra-large (1.47 eV) via a subtle symmetric control of triazine molecules, based on time-dependent density functional theory calculations combined with experimental explorations. These findings provide keen insights into ΔEST control for feasible excited state tuning, offering valuable guidelines for the construction of molecules with desired optoelectronic properties. PMID:26161684
Communication: DMRG-SCF study of the singlet, triplet, and quintet states of oxo-Mn(Salen)
Wouters, Sebastian Van Speybroeck, Veronique; Van Neck, Dimitri; Bogaerts, Thomas; Van Der Voort, Pascal
2014-06-28
We use CHEMPS2, our free open-source spin-adapted implementation of the density matrix renormalization group (DMRG) [S. Wouters, W. Poelmans, P. W. Ayers, and D. Van Neck, Comput. Phys. Commun. 185, 1501 (2014)], to study the lowest singlet, triplet, and quintet states of the oxo-Mn(Salen) complex. We describe how an initial approximate DMRG calculation in a large active space around the Fermi level can be used to obtain a good set of starting orbitals for subsequent complete-active-space or DMRG self-consistent field calculations. This procedure mitigates the need for a localization procedure, followed by a manual selection of the active space. Per multiplicity, the same active space of 28 electrons in 22 orbitals (28e, 22o) is obtained with the 6-31G{sup *}, cc-pVDZ, and ANO-RCC-VDZP basis sets (the latter with DKH2 scalar relativistic corrections). Our calculations provide new insight into the electronic structure of the quintet.
Bleiziffer, Patrick Schmidtel, Daniel; Görling, Andreas
2014-11-28
The occurrence of instabilities, in particular singlet-triplet and singlet-singlet instabilities, in the exact-exchange (EXX) Kohn-Sham method is investigated. Hessian matrices of the EXX electronic energy with respect to the expansion coefficients of the EXX effective Kohn-Sham potential in an auxiliary basis set are derived. The eigenvalues of these Hessian matrices determine whether or not instabilities are present. Similar as in the corresponding Hartree-Fock case instabilities in the EXX method are related to symmetry breaking of the Hamiltonian operator for the EXX orbitals. In the EXX methods symmetry breaking can easily be visualized by displaying the local multiplicative exchange potential. Examples (N{sub 2}, O{sub 2}, and the polyyne C{sub 10}H{sub 2}) for instabilities and symmetry breaking are discussed. The relation of the stability conditions for EXX methods to approaches calculating the Kohn-Sham correlation energy via the adiabatic-connection fluctuation-dissipation (ACFD) theorem is discussed. The existence or nonexistence of singlet-singlet instabilities in an EXX calculation is shown to indicate whether or not the frequency-integration in the evaluation of the correlation energy is singular in the EXX-ACFD method. This method calculates the Kohn-Sham correlation energy through the ACFD theorem theorem employing besides the Coulomb kernel also the full frequency-dependent exchange kernel and yields highly accurate electronic energies. For the case of singular frequency-integrands in the EXX-ACFD method a regularization is suggested. Finally, we present examples of molecular systems for which the self-consistent field procedure of the EXX as well as the Hartree-Fock method can converge to more than one local minimum depending on the initial conditions.
NASA Astrophysics Data System (ADS)
Bittner, Eric R.; Burghardt, Irene; Friend, Richard H.
2009-02-01
Time-dependent density functional theory (TD-DFT) is used to examine the effect of stacking in a model semiconducting polymer hetrojunction system consisting of two co-facially stacked oligomers. We find that the excited electronic states are highly sensitive to the alignment of the monomer units of the two chains. In the system we examined, the exchange energy is nearly identical to both the and band off-set at the heterojunction and to the exciton binding energy. Our results indicate that the triplet excitonic states are nearly degenerate with the singlet exciplex states opening the possibility for the interconversion of singlet and triplet electronic states at the heterojunction interface via spin-orbit coupling localized on the heteroatoms. Using Russell-Saunders theory, we estimate this interconversion rate to be approximately 700-800 ps, roughly a 5-10-fold increase compared to isolated organic polymer chains.
Adiabatic many-body state preparation and information transfer in quantum dot arrays
NASA Astrophysics Data System (ADS)
Farooq, Umer; Bayat, Abolfazl; Mancini, Stefano; Bose, Sougato
2015-04-01
Quantum simulation of many-body systems are one of the most interesting tasks of quantum technology. Among them is the preparation of a many-body system in its ground state when the vanishing energy gap makes the cooling mechanisms ineffective. Adiabatic theorem, as an alternative to cooling, can be exploited for driving the many-body system to its ground state. In this paper, we study two most common disorders in quantum dot arrays, namely exchange coupling fluctuations and hyperfine interaction, in adiabatic preparation of ground state in such systems. We show that the adiabatic ground-state preparation is highly robust against those disorder effects making it a good analog simulator. Moreover, we also study the adiabatic quantum information transfer, using singlet-triplet states, across a spin chain. In contrast to ground-state preparation the transfer mechanism is highly affected by disorder and in particular, the hyperfine interaction is very destructive for the performance. This suggests that for communication tasks across such arrays adiabatic evolution is not as effective and quantum quenches could be preferable.
NASA Astrophysics Data System (ADS)
Liu, Hui; Liu, Jinjun; Shah, Hemant M.; Alphenaar, Bruce W.
2012-06-01
Fullerene derivatives such as [6,6]-phenyl-C61-butyric acid methyl ester (PC60BM) and [6,6]-phenyl-C71-butyric acid methyl ester (PC70BM) are promising electron acceptors for use in efficient organic solar cells. Capacitive photocurrent spectra of both PC60BM and PC70BM in conjunction with indium tin oxide (ITO) reveal peaks with wavelengths longer than the S_1 ←S_0 transitions. The energies of low-lying triplet states of both molecules calculated using the ZINDO/S method agree with the experimentally observed transition frequencies. An excitation mechanism that involves collisions between the photoinduced free electrons in ITO and the organic molecules on the interface is proposed to explain the experimental observation. Tests on other organic solar cells are in process. Possibilities of improving the conversion efficiency of organic solar cells utilizing this mechanism will be discussed. Hemant M. Shah and Bruce W. Alphenaar, unpublished result.
Locating Minimum Energy Crossing Points Using Eom-Cc Methods
NASA Astrophysics Data System (ADS)
Epifanovsky, E.; Krylov, A. I.
2009-06-01
Non-adiabatic and spin-forbidden processes involve transitions between electronic states through potential energy surface (PES) crossings. They are often found in atmospheric and combustion chemistry, photochemistry and photobiology. To describe the kinetics of such processes, a version of transition state theory can be applied. Locating the minimum energy crossing point of the PESs is the first step of characterizing a spin-forbidden reaction. The point corresponds to the transition state of the process. This work presents a computational procedure for minimizing singlet-triplet crossings of PESs, which is applied to a benchmark series of methylene-related radicals, formaldehyde, and oxybenzene, an intermediate in atmospheric formation of phenol. The intersection minimum in the studied methylene-related radicals is located very close to the excited state minimum, singlet for CH_2 and triplet for CHF and CF_2. The crossing in oxybenzene is found along the CO wagging coordinate. In the case of para-benzyne, which has a singlet-triplet adiabatic excitation energy of less than 0.2 eV, the crossing minimum is unexpectedly located 0.65 eV above the ground state equilibrium energy and corresponds to a distorted ring geometry.
Non-adiabatic perturbations in Ricci dark energy model
Karwan, Khamphee; Thitapura, Thiti E-mail: nanodsci2523@hotmail.com
2012-01-01
We show that the non-adiabatic perturbations between Ricci dark energy and matter can grow both on superhorizon and subhorizon scales, and these non-adiabatic perturbations on subhorizon scales can lead to instability in this dark energy model. The rapidly growing non-adiabatic modes on subhorizon scales always occur when the equation of state parameter of dark energy starts to drop towards -1 near the end of matter era, except that the parameter α of Ricci dark energy equals to 1/2. In the case where α = 1/2, the rapidly growing non-adiabatic modes disappear when the perturbations in dark energy and matter are adiabatic initially. However, an adiabaticity between dark energy and matter perturbations at early time implies a non-adiabaticity between matter and radiation, this can influence the ordinary Sachs-Wolfe (OSW) effect. Since the amount of Ricci dark energy is not small during matter domination, the integrated Sachs-Wolfe (ISW) effect is greatly modified by density perturbations of dark energy, leading to a wrong shape of CMB power spectrum. The instability in Ricci dark energy is difficult to be alleviated if the effects of coupling between baryon and photon on dark energy perturbations are included.
Quantum adiabatic evolution with energy degeneracy levels
NASA Astrophysics Data System (ADS)
Zhang, Qi
2016-01-01
A classical-kind phase-space formalism is developed to address the tiny intrinsic dynamical deviation from what is predicted by Wilczek-Zee theorem during quantum adiabatic evolution on degeneracy levels. In this formalism, the Hilbert space and the aggregate of degenerate eigenstates become the classical-kind phase space and a high-dimensional subspace in the phase space, respectively. Compared with the previous analogous study by a different method, the current result is qualitatively different in that the first-order deviation derived here is always perpendicular to the degeneracy subspace. A tripod-scheme Hamiltonian with two degenerate dark states is employed to illustrate the adiabatic deviation with degeneracy levels.
Kim, S.K.
1993-05-01
The rotational distributions of CO products from the dissociation of ketene at photolysis energies 10 cm{sup {minus}1} below, 56, 110, 200, 325, 425, 1,107, 1,435, 1,720, and 2,500 cm{sup {minus}1} above the singlet threshold, are measured in a supersonic free jet of ketene. The CO(v{double_prime} = 0) rotational distributions at 56, 110, 200, 325, and 425 cm{sup {minus}1} are bimodal. The peaks at low J`s, which are due to CO from the singlet channel, show that the product rotational distribution of CO product from ketene dissociation on the singlet surface is well described by phase space theory (PST). For CO(v{double_prime} = 0) rotational distributions at higher excess energies, the singlet and triplet contributions are not clearly resolved, and the singlet/triplet branching ratios are estimated by assuming that PST accurately predicts the CO rotational distribution from the singlet channel and that the distribution from the triplet channel changes little from that at 10 cm{sup {minus}1} below the singlet threshold. At 2,500 cm{sup {minus}1} excess energy, the CO(v{double_prime} = 1) rotational distribution is obtained, and the ratio of CO(v{double_prime} = 1) to CO(v{double_prime} = 0) products for the singlet channel is close to the variational RRKM calculation, 0.038, and the separate statistical ensembles (SSE) prediction, 0.041, but much greater than the PST prediction, 0.016. Rate constants for the dissociation of ketene (CH{sub 2}CO) and deuterated ketene (CD{sub 2}CO) have been measured at the threshold for the production of the CH(D){sub 2} and CO. Sharp peaks observed in photofragment excitation (PHOFEX) spectra probing CO (v = 0, J = 2) product are identified with the C-C-O bending mode of the transition state. RRKM calculations are carried out for two limiting cases for the dynamics of K-mixing in highly vibrationally excited reactant states.
Adiabatic corrections to density functional theory energies and wave functions.
Mohallem, José R; Coura, Thiago de O; Diniz, Leonardo G; de Castro, Gustavo; Assafrão, Denise; Heine, Thomas
2008-09-25
The adiabatic finite-nuclear-mass-correction (FNMC) to the electronic energies and wave functions of atoms and molecules is formulated for density-functional theory and implemented in the deMon code. The approach is tested for a series of local and gradient corrected density functionals, using MP2 results and diagonal-Born-Oppenheimer corrections from the literature for comparison. In the evaluation of absolute energy corrections of nonorganic molecules the LDA PZ81 functional works surprisingly better than the others. For organic molecules the GGA BLYP functional has the best performance. FNMC with GGA functionals, mainly BLYP, show a good performance in the evaluation of relative corrections, except for nonorganic molecules containing H atoms. The PW86 functional stands out with the best evaluation of the barrier of linearity of H2O and the isotopic dipole moment of HDO. In general, DFT functionals display an accuracy superior than the common belief and because the corrections are based on a change of the electronic kinetic energy they are here ranked in a new appropriate way. The approach is applied to obtain the adiabatic correction for full atomization of alcanes C(n)H(2n+2), n = 4-10. The barrier of 1 mHartree is approached for adiabatic corrections, justifying its insertion into DFT. PMID:18537228
Rinnenthal; Gericke
1999-11-01
A completely resolved spectrum of the strongly forbidden NH (a(1)Delta --> X(3)Sigma(-)) transition is observed. The NH radicals in the excited a(1)Delta state are exclusively generated in a Nd:YAG laser photolysis of hydrazoic acid at a wavelength of 266 nm. The NH (a(1)Delta --> X(3)Sigma(-)) intercombination transition around 794 nm is used to produce NH (X(3)Sigma(-)) applying the stimulated emission pumping technique. The ground state radicals are detected by laser-induced fluorescence (LIF). The energy splitting between the NH (X(3)Sigma(-), v = 0, J = 1, N = 0) state and the NH (a(1)Delta, v = 0, J = 2) state is determined with an accuracy of 0.1 cm(-1) to DeltaE = 12 687.8(65) cm(-1). In addition, the radiative lifetime tau of the NH (a(1)Delta --> X(3)Sigma(-)) transition was estimated by a determination of the saturation intensity to be tau approximately 12.5 s. Copyright 1999 Academic Press. PMID:10527786
Leitl, Markus J; Krylova, Valentina A; Djurovich, Peter I; Thompson, Mark E; Yersin, Hartmut
2014-11-12
Photophysical properties of two highly emissive three-coordinate Cu(I) complexes, (IPr)Cu(py2-BMe2) (1) and (Bzl-3,5Me)Cu(py2-BMe2) (2), with two different N-heterocyclic (NHC) ligands were investigated in detail (IPr = 1,3-bis(2,6-diisopropylphenyl)imidazol-2-ylidene; Bzl-3,5Me = 1,3-bis(3,5-dimethylphenyl)-1H-benzo[d]imidazol-2-ylidene; py2-BMe2 = di(2-pyridyl)dimethylborate). The compounds exhibit remarkably high emission quantum yields of more than 70% in the powder phase. Despite similar chemical structures of both complexes, only compound 1 exhibits thermally activated delayed blue fluorescence (TADF), whereas compound 2 shows a pure, yellow phosphorescence. This behavior is related to the torsion angles between the two ligands. Changing this angle has a huge impact on the energy splitting between the first excited singlet state S1 and triplet state T1 and therefore on the TADF properties. In addition, it was found that, in both compounds, spin-orbit coupling (SOC) is particularly effective compared to other Cu(I) complexes. This is reflected in short emission decay times of the triplet states of only 34 μs (1) and 21 μs (2), respectively, as well as in the zero-field splittings of the triplet states amounting to 4 cm(-1) (0.5 meV) for 1 and 5 cm(-1) (0.6 meV) for 2. Accordingly, at ambient temperature, compound 1 exhibits two radiative decay paths which are thermally equilibrated: one via the S1 state as TADF path (62%) and one via the T1 state as phosphorescence path (38%). Thus, if this material is applied in an organic light-emitting diode, the generated excitons are harvested mainly in the singlet state, but to a significant portion also in the triplet state. This novel mechanism based on two separate radiative decay paths reduces the overall emission decay time distinctly. PMID:25260042
Delcey, Mickaël G.; Freitag, Leon; González, Leticia; Pedersen, Thomas Bondo; Aquilante, Francesco; Lindh, Roland
2014-05-07
We present a formulation of analytical energy gradients at the complete active space self-consistent field (CASSCF) level of theory employing density fitting (DF) techniques to enable efficient geometry optimizations of large systems. As an example, the ground and lowest triplet state geometries of a ruthenium nitrosyl complex are computed at the DF-CASSCF level of theory and compared with structures obtained from density functional theory (DFT) using the B3LYP, BP86, and M06L functionals. The average deviation of all bond lengths compared to the crystal structure is 0.042 Å at the DF-CASSCF level of theory, which is slightly larger but still comparable with the deviations obtained by the tested DFT functionals, e.g., 0.032 Å with M06L. Specifically, the root-mean-square deviation between the DF-CASSCF and best DFT coordinates, delivered by BP86, is only 0.08 Å for S{sub 0} and 0.11 Å for T{sub 1}, indicating that the geometries are very similar. While keeping the mean energy gradient errors below 0.25%, the DF technique results in a 13-fold speedup compared to the conventional CASSCF geometry optimization algorithm. Additionally, we assess the singlet-triplet energy vertical and adiabatic differences with multiconfigurational second-order perturbation theory (CASPT2) using the DF-CASSCF and DFT optimized geometries. It is found that the vertical CASPT2 energies are relatively similar regardless of the geometry employed whereas the adiabatic singlet-triplet gaps are more sensitive to the chosen triplet geometry.
Delcey, Mickaël G; Freitag, Leon; Pedersen, Thomas Bondo; Aquilante, Francesco; Lindh, Roland; González, Leticia
2014-05-01
We present a formulation of analytical energy gradients at the complete active space self-consistent field (CASSCF) level of theory employing density fitting (DF) techniques to enable efficient geometry optimizations of large systems. As an example, the ground and lowest triplet state geometries of a ruthenium nitrosyl complex are computed at the DF-CASSCF level of theory and compared with structures obtained from density functional theory (DFT) using the B3LYP, BP86, and M06L functionals. The average deviation of all bond lengths compared to the crystal structure is 0.042 Å at the DF-CASSCF level of theory, which is slightly larger but still comparable with the deviations obtained by the tested DFT functionals, e.g., 0.032 Å with M06L. Specifically, the root-mean-square deviation between the DF-CASSCF and best DFT coordinates, delivered by BP86, is only 0.08 Å for S0 and 0.11 Å for T1, indicating that the geometries are very similar. While keeping the mean energy gradient errors below 0.25%, the DF technique results in a 13-fold speedup compared to the conventional CASSCF geometry optimization algorithm. Additionally, we assess the singlet-triplet energy vertical and adiabatic differences with multiconfigurational second-order perturbation theory (CASPT2) using the DF-CASSCF and DFT optimized geometries. It is found that the vertical CASPT2 energies are relatively similar regardless of the geometry employed whereas the adiabatic singlet-triplet gaps are more sensitive to the chosen triplet geometry. PMID:24811621
NASA Astrophysics Data System (ADS)
Delcey, Mickaël G.; Freitag, Leon; Pedersen, Thomas Bondo; Aquilante, Francesco; Lindh, Roland; González, Leticia
2014-05-01
We present a formulation of analytical energy gradients at the complete active space self-consistent field (CASSCF) level of theory employing density fitting (DF) techniques to enable efficient geometry optimizations of large systems. As an example, the ground and lowest triplet state geometries of a ruthenium nitrosyl complex are computed at the DF-CASSCF level of theory and compared with structures obtained from density functional theory (DFT) using the B3LYP, BP86, and M06L functionals. The average deviation of all bond lengths compared to the crystal structure is 0.042 Å at the DF-CASSCF level of theory, which is slightly larger but still comparable with the deviations obtained by the tested DFT functionals, e.g., 0.032 Å with M06L. Specifically, the root-mean-square deviation between the DF-CASSCF and best DFT coordinates, delivered by BP86, is only 0.08 Å for S0 and 0.11 Å for T1, indicating that the geometries are very similar. While keeping the mean energy gradient errors below 0.25%, the DF technique results in a 13-fold speedup compared to the conventional CASSCF geometry optimization algorithm. Additionally, we assess the singlet-triplet energy vertical and adiabatic differences with multiconfigurational second-order perturbation theory (CASPT2) using the DF-CASSCF and DFT optimized geometries. It is found that the vertical CASPT2 energies are relatively similar regardless of the geometry employed whereas the adiabatic singlet-triplet gaps are more sensitive to the chosen triplet geometry.
Adiabatic principles in atom-diatom collisional energy transfer
Hovingh, W.J.
1993-01-01
This work describes the application of numerical methods to the solution of the time dependent Schroedinger equation for non-reactive atom-diatom collisions in which only one of the degrees of freedom has been removed. The basic method involves expanding the wave function in a basis set in two of the diatomic coordinates in a body-fixed frame (with respect to the triatomic complex) and defining the coefficients in that expansion as functions on a grid in the collision coordinate. The wave function is then propagated in time using a split operator method. The bulk of this work is devoted to the application of this formalism to the study of internal rotational predissociation in NeHF, in which quasibound states of the triatom predissociate through the transfer of energy from rotation of the diatom into translational energy in the atom-diatom separation coordinate. The author analyzes the computed time dependent wave functions to calculate the lifetimes for several quasibound states; these are in agreement with time independent quantum calculations using the same potential. Moreover, the time dependent behavior of the wave functions themselves sheds light on the dynamics of the predissociation processes. Finally, the partial cross sections of the products in those processes is determined with multiple exit channels. These show strong selectivity in the orbital angular momentum of the outgoing fragments, which the author explains with an adiabatic channel interpretation of the wave function's dynamics. The author also suggests that the same formalism might profitably be used to investigate the quantum dynamics of [open quotes]quasiresonant vibration-rotation transfer[close quotes], in which remarkably strong propensity rules in certain inelastic atom-diatom collision arise from classical adiabatic invariance theory.
Singularity of the time-energy uncertainty in adiabatic perturbation and cycloids on a Bloch sphere.
Oh, Sangchul; Hu, Xuedong; Nori, Franco; Kais, Sabre
2016-01-01
Adiabatic perturbation is shown to be singular from the exact solution of a spin-1/2 particle in a uniformly rotating magnetic field. Due to a non-adiabatic effect, its quantum trajectory on a Bloch sphere is a cycloid traced by a circle rolling along an adiabatic path. As the magnetic field rotates more and more slowly, the time-energy uncertainty, proportional to the length of the quantum trajectory, calculated by the exact solution is entirely different from the one obtained by the adiabatic path traced by the instantaneous eigenstate. However, the non-adiabatic Aharonov-Anandan geometric phase, measured by the area enclosed by the exact path, approaches smoothly the adiabatic Berry phase, proportional to the area enclosed by the adiabatic path. The singular limit of the time-energy uncertainty and the regular limit of the geometric phase are associated with the arc length and arc area of the cycloid on a Bloch sphere, respectively. Prolate and curtate cycloids are also traced by different initial states outside and inside of the rolling circle, respectively. The axis trajectory of the rolling circle, parallel to the adiabatic path, is shown to be an example of transitionless driving. The non-adiabatic resonance is visualized by the number of cycloid arcs. PMID:26916031
Singularity of the time-energy uncertainty in adiabatic perturbation and cycloids on a Bloch sphere
Oh, Sangchul; Hu, Xuedong; Nori, Franco; Kais, Sabre
2016-01-01
Adiabatic perturbation is shown to be singular from the exact solution of a spin-1/2 particle in a uniformly rotating magnetic field. Due to a non-adiabatic effect, its quantum trajectory on a Bloch sphere is a cycloid traced by a circle rolling along an adiabatic path. As the magnetic field rotates more and more slowly, the time-energy uncertainty, proportional to the length of the quantum trajectory, calculated by the exact solution is entirely different from the one obtained by the adiabatic path traced by the instantaneous eigenstate. However, the non-adiabatic Aharonov- Anandan geometric phase, measured by the area enclosed by the exact path, approaches smoothly the adiabatic Berry phase, proportional to the area enclosed by the adiabatic path. The singular limit of the time-energy uncertainty and the regular limit of the geometric phase are associated with the arc length and arc area of the cycloid on a Bloch sphere, respectively. Prolate and curtate cycloids are also traced by different initial states outside and inside of the rolling circle, respectively. The axis trajectory of the rolling circle, parallel to the adiabatic path, is shown to be an example of transitionless driving. The non-adiabatic resonance is visualized by the number of cycloid arcs. PMID:26916031
Energy-Efficient and Secure S-Box circuit using Symmetric Pass Gate Adiabatic Logic
Kumar, Dinesh; Mohammad, Azhar; Singh, Vijay; Perumalla, Kalyan S
2016-01-01
Differential Power Analysis (DPA) attack is considered to be a main threat while designing cryptographic processors. In cryptographic algorithms like DES and AES, S-Box is used to indeterminate the relationship between the keys and the cipher texts. However, S-box is prone to DPA attack due to its high power consumption. In this paper, we are implementing an energy-efficient 8-bit S-Box circuit using our proposed Symmetric Pass Gate Adiabatic Logic (SPGAL). SPGAL is energy-efficient as compared to the existing DPAresistant adiabatic and non-adiabatic logic families. SPGAL is energy-efficient due to reduction of non-adiabatic loss during the evaluate phase of the outputs. Further, the S-Box circuit implemented using SPGAL is resistant to DPA attacks. The results are verified through SPICE simulations in 180nm technology. SPICE simulations show that the SPGAL based S-Box circuit saves upto 92% and 67% of energy as compared to the conventional CMOS and Secured Quasi-Adiabatic Logic (SQAL) based S-Box circuit. From the simulation results, it is evident that the SPGAL based circuits are energy-efficient as compared to the existing DPAresistant adiabatic and non-adiabatic logic families. In nutshell, SPGAL based gates can be used to build secure hardware for lowpower portable electronic devices and Internet-of-Things (IoT) based electronic devices.
Olankitwanit, Arnon; Pink, Maren; Rajca, Suchada; Rajca, Andrzej
2014-10-08
We describe synthesis and characterization of a derivative of aza-m-xylylene, diradical 2, that is persistent in solution at room temperature with the half-life measured in minutes (~80–250 s) and in which the triplet ground state is below the lowest singlet state by >10 kcal mol⁻¹. The triplet ground states and ΔE_{ST} of 2 in glassy solvent matrix are determined by a new approach based on statistical analyses of their EPR spectra. Characterization and analysis of the analogous diradical 1 are carried out for comparison. Statistical analyses of their EPR spectra reliably provide improved lower bounds for ΔE_{ST} (from >0.4 to >0.6 kcal mol⁻¹) and are compatible with a wide range of relative contents of diradical vs monoradical, including samples in which the diradical and monoradical are minor and major components, respectively. This demonstrates a new powerful method for the determination of the triplet ground states and ΔE_{ST} applicable to moderately pure diradicals in matrices.
Knowles, Kathryn E; Nelson, Heidi D; Kilburn, Troy B; Gamelin, Daniel R
2015-10-14
The electronic and magnetic properties of the luminescent excited states of colloidal Cu(+):CdSe, Cu(+):InP, and CuInS2 nanocrystals were investigated using variable-temperature photoluminescence (PL) and magnetic circularly polarized luminescence (MCPL) spectroscopies. The nanocrystal electronic structures were also investigated by absorption and magnetic circular dichroism (MCD) spectroscopies. By every spectroscopic measure, the luminescent excited states of all three materials are essentially indistinguishable. All three materials show very similar broad PL line widths and large Stokes shifts. All three materials also show similar temperature dependence of their PL lifetimes and MCPL polarization ratios. Analysis shows that this temperature dependence reflects Boltzmann population distributions between luminescent singlet and triplet excited states with average singlet-triplet splittings of ∼1 meV in each material. These similarities lead to the conclusion that the PL mechanism in CuInS2 NCs is fundamentally different from that of bulk CuInS2 and instead is the same as that in Cu(+)-doped NCs, which are known to luminesce via charge-transfer recombination of conduction-band electrons with copper-localized holes. The luminescence of CuInS2 nanocrystals is explained well by invoking exciton self-trapping, in which delocalized photogenerated holes contract in response to strong vibronic coupling at lattice copper sites to form a luminescent excited state that is essentially identical to that of the Cu(+)-doped semiconductor nanocrystals. PMID:26389577
Transient Particle Energies in Shortcuts to Adiabatic Expansions of Harmonic Traps.
Cui, Yang-Yang; Chen, Xi; Muga, J G
2016-05-19
The expansion of a harmonic potential that holds a quantum particle may be realized without any final particle excitation but much faster than adiabatically via "shortcuts to adiabaticity" (STA). While ideally the process time can be reduced to zero, practical limitations and constraints impose minimal finite times for the externally controlled time-dependent frequency protocols. We examine the role of different time-averaged energies (total, kinetic, potential, nonadiabatic) and of the instantaneous power in characterizing or selecting different protocols. Specifically, we prove a virial theorem for STA processes, set minimal energies (or times) for given times (or energies), and discuss their realizability by means of Dirac impulses or otherwise. PMID:26237328
NASA Astrophysics Data System (ADS)
Fan, Jian-zhong; Lin, Li-li; Wang, Chuan-kui
2016-05-01
The small energy gap between singlet excitons (S) and triplet excitons (T) of organic molecules is a dominant condition for high efficient thermally activated delayed fluorescence (TADF). In this study, influence of modification in donor groups of a series of molecules on their geometries, S-T energy gaps, and photophysical properties, is investigated based on first-principles calculations. Investigation shows that, as the electron donating ability is increased, both S-T energy gap and overlap between the highest occupied molecular orbital (HOMO) and the lowest unoccupied molecular orbital (LUMO) are decreased. This work provides strategy for designing high efficient and multi-color TADF devices.
Hobson, M. J.
1981-11-01
The objective of this study was to perform a conceptual engineering design and evaluation study and to develop a design for an adiabatic CAES system using water-compensated hard rock caverns for compressed air storage. The conceptual plant design was to feature underground containment for thermal energy storage and water-compensated hard rock caverns for high pressure air storage. Other design constraints included the selection of turbomachinery designs that would require little development and would therefore be available for near-term plant construction and demonstration. The design was to be based upon the DOE/EPRI/PEPCO-funded 231 MW/unit conventional CAES plant design prepared for a site in Maryland. This report summarizes the project, its findings, and the recommendations of the study team; presents the development and optimization of the plant heat cycle and the selection and thermal design of the thermal energy storage system; discusses the selection of turbomachinery and estimated plant performance and operational capability; describes the control system concept; and presents the conceptual design of the adiabatic CAES plant, the cost estimates and economic evaluation, and an assessment of technical and economic feasibility. Particular areas in the plant design requiring further development or investigation are discussed. It is concluded that the adiabatic concept appears to be the most attractive candidate for utility application in the near future. It is operationally viable, economically attractive compared with competing concerns, and will require relatively little development before the construction of a plant can be undertaken. It is estimated that a utility could start the design of a demonstration plant in 2 to 3 years if research regarding TES system design is undertaken in a timely manner. (LCL)
Mid-range adiabatic wireless energy transfer via a mediator coil
Rangelov, A.A. Vitanov, N.V.
2012-09-15
A technique for efficient mid-range wireless energy transfer between two coils via a mediator coil is proposed. By varying the coil frequencies, three resonances are created: emitter-mediator (EM), mediator-receiver (MR) and emitter-receiver (ER). If the frequency sweeps are adiabatic and such that the EM resonance precedes the MR resonance, the energy flows sequentially along the chain emitter-mediator-receiver. If the MR resonance precedes the EM resonance, then the energy flows directly from the emitter to the receiver via the ER resonance; then the losses from the mediator are suppressed. This technique is robust against noise, resonant constraints and external interferences. - Highlights: Black-Right-Pointing-Pointer Efficient and robust mid-range wireless energy transfer via a mediator coil. Black-Right-Pointing-Pointer The adiabatic energy transfer is analogous to adiabatic passage in quantum optics. Black-Right-Pointing-Pointer Wireless energy transfer is insensitive to any resonant constraints. Black-Right-Pointing-Pointer Wireless energy transfer is insensitive to noise in the neighborhood of the coils.
Stress-energy tensor of adiabatic vacuum in Friedmann-Robertson-Walker spacetimes
Kaya, Ali; Tarman, Merve E-mail: merve.tarman@boun.edu.tr
2011-04-01
We compute the leading order contribution to the stress-energy tensor corresponding to the modes of a quantum scalar field propagating in a Friedmann-Robertson-Walker universe with arbitrary coupling to the scalar curvature, whose exact mode functions can be expanded as an infinite adiabatic series. While for a massive field this is a good approximation for all modes when the mass of the field m is larger than the Hubble parameter H, for a massless field only the subhorizon modes with comoving wave-numbers larger than some fixed k{sub *} obeying k{sub *}/a > H can be analyzed in this way. As infinities coming from adiabatic zero, second and fourth order expressions are removed by adiabatic regularization, the leading order finite contribution to the stress-energy tensor is given by the adiabatic order six terms, which we determine explicitly. For massive and massless modes these have the magnitudes H{sup 6}/m{sup 2} and H{sup 6}a{sup 2}/k{sub *}{sup 2}, respectively, and higher order corrections are suppressed by additional powers of (H/m){sup 2} and (Ha/k{sub *}){sup 2}. When the scale factor in the conformal time η is a simple power a(η) = (1/η){sup n}, the stress-energy tensor obeys P = Øρ with Ø = (n−2)/n for massive and Ø = (n−6)/(3n) for massless modes. In that case, the adiabaticity is eventually lost when 0 < n < 1 for massive and when 0 < n < 3/2 for massless fields since in time H/m and Ha/k{sub *} become order one. We discuss the implications of these results for de Sitter and other cosmologically relevant spaces.
A singlet - triplet T+ based qubit
NASA Astrophysics Data System (ADS)
Ribeiro, Hugo; Petta, Jason; Burkard, Guido
2010-03-01
We theoretically show that the electronic two-spin states singlet and triplet T+ are promising candidates for the implementation of a qubit in GaAs double quantum dots (DQD). A coherent superposition of the two-spin states is obtained by finite time Landau-Zener-St"uckelberg interferometry [1] and the single qubit rotations are performed by means of an external magnetic field with a typical amplitude of about 100 mT. In such a system, the coherent manipulation of the qubit takes place in a time scale of about 1 ns. We also study the nuclear induced decoherence, mainly due to hyperfine contact coupling between the electronic and nuclear spins, and compute the decoherence time T2^* ˜10 ns. [4pt] [1] H. Ribeiro and G. Burkard, Phys. Rev. Lett. 102, 216802 (2009)
Exponential energy growth in adiabatically changing Hamiltonian systems
NASA Astrophysics Data System (ADS)
Pereira, Tiago; Turaev, Dmitry
2015-01-01
We show that the mixed phase space dynamics of a typical smooth Hamiltonian system universally leads to a sustained exponential growth of energy at a slow periodic variation of parameters. We build a model for this process in terms of geometric Brownian motion with a positive drift, and relate it to the steady entropy increase after each period of the parameters variation.
Non-adiabatic corrections to the quasiparticle self-energy
NASA Astrophysics Data System (ADS)
Danylenko, Oleksiy V.; Dolgov, Oleg V.; Losyakov, Vladimir V.
1996-02-01
High T c superconductors and fullerenes seem to be characterized by very small bandwidths of the order of phonon frequencies. This may imply a breakdown of Migdal's theorem for the electron self-energy. There are two different approaches to the problem. The gauge-invariant self-consistent method proposed by Y. Takada includes many vertex corrections using the Ward identity. The other method by C. Grimaldi, L. Pietronero and S. Strässler (GPS) based on Migdal's idea uses the first correction to the unit vertex. These two approaches have been compared and the main results are the following: 1) Takada's method for the self-energy gives incorrect order in the Migdal parameter λΩ ph /ɛ F , 2) in GPS's method the momentum cut-off offered by the authors cannot be used as a free parameter, and 3) there is a possible instability which can be ascribed to appearing of polaron states.
Transient energy excitation in shortcuts to adiabaticity for the time-dependent harmonic oscillator
Chen Xi; Muga, J. G.
2010-11-15
We study for the time-dependent harmonic oscillator the transient energy excitation in speed-up processes ('shortcuts to adiabaticity') designed to reproduce the initial populations at some predetermined final frequency and time. We provide lower bounds and examples. Implications for the limits imposed to the process times and for the principle of unattainability of the absolute zero, in a single expansion or in quantum refrigerator cycles, are drawn.
Arfin, Scott K; Sarpeshkar, Rahul
2012-02-01
In this paper, we present a novel energy-efficient electrode stimulator. Our stimulator uses inductive storage and recycling of energy in a dynamic power supply. This supply drives an electrode in an adiabatic fashion such that energy consumption is minimized. It also utilizes a shunt current-sensor to monitor and regulate the current through the electrode via feedback, thus enabling flexible and safe stimulation. Since there are no explicit current sources or current limiters, wasteful energy dissipation across such elements is naturally avoided. The dynamic power supply allows efficient transfer of energy both to and from the electrode and is based on a DC-DC converter topology that we use in a bidirectional fashion in forward-buck or reverse-boost modes. In an exemplary electrode implementation intended for neural stimulation, we show how the stimulator combines the efficiency of voltage control and the safety and accuracy of current control in a single low-power integrated-circuit built in a standard .35 μm CMOS process. This stimulator achieves a 2x-3x reduction in energy consumption as compared to a conventional current-source-based stimulator operating from a fixed power supply. We perform a theoretical analysis of the energy efficiency that is in accord with experimental measurements. This theoretical analysis reveals that further improvements in energy efficiency may be achievable with better implementations in the future. Our electrode stimulator could be widely useful for neural, cardiac, retinal, cochlear, muscular and other biomedical implants where low power operation is important. PMID:23852740
Ab initio adiabatic and diabatic energies and dipole moments of the KH molecule
NASA Astrophysics Data System (ADS)
Khelifi, Neji; Oujia, Brahim; Gadea, Florent Xavier
2002-02-01
An ab initio adiabatic and diabatic study of the KH molecule is performed for all states below the ionic limit [i.e., K (4s, 4p, 5s, 3d, 5p, 4d, 6s, and 4f)+H(1s)] in 1Σ+ and 3Σ+ symmetries. Adiabatic results are also reported for 1Π, 3Π, 1Δ, and 3Δ symmetries. The ab initio calculations rely on pseudopotential, operatorial core valence correlation, and full valence CI approaches, combined to an efficient diabatization procedure. For the low-lying states, our vibrational level spacings and spectroscopic constants are in very good agreement with the available experimental data. Diabatic potentials and dipoles moments are analyzed, revealing the strong imprint of the ionic state in the 1Σ+ adiabatic states while improving the results. The undulations of the diabatic curves and of the triplet-singlet diabatic energy difference which we found positive, as in Hund's rule, are related to the Rydberg functions. As for LiH, the vibrational spacing of the A state is bracketed by our results with and without the improvement taking into account the diabatic representation. Experimental suggestions are also given.
Free energy calculations from adaptive molecular dynamics simulations with adiabatic reweighting
NASA Astrophysics Data System (ADS)
Cao, Lingling; Stoltz, Gabriel; Lelièvre, Tony; Marinica, Mihai-Cosmin; Athènes, Manuel
2014-03-01
We propose an adiabatic reweighting algorithm for computing the free energy along an external parameter from adaptive molecular dynamics simulations. The adaptive bias is estimated using Bayes identity and information from all the sampled configurations. We apply the algorithm to a structural transition in a cluster and to the migration of a crystalline defect along a reaction coordinate. Compared to standard adaptive molecular dynamics, we observe an acceleration of convergence. With the aid of the algorithm, it is also possible to iteratively construct the free energy along the reaction coordinate without having to differentiate the gradient of the reaction coordinate or any biasing potential.
CVRQD ab initio ground-state adiabatic potential energy surfaces for the water molecule.
Barletta, Paolo; Shirin, Sergei V; Zobov, Nikolai F; Polyansky, Oleg L; Tennyson, Jonathan; Valeev, Edward F; Császár, Attila G
2006-11-28
The high accuracy ab initio adiabatic potential energy surfaces (PESs) of the ground electronic state of the water molecule, determined originally by Polyansky et al. [Science 299, 539 (2003)] and called CVRQD, are extended and carefully characterized and analyzed. The CVRQD potential energy surfaces are obtained from extrapolation to the complete basis set of nearly full configuration interaction valence-only electronic structure computations, augmented by core, relativistic, quantum electrodynamics, and diagonal Born-Oppenheimer corrections. We also report ab initio calculations of several quantities characterizing the CVRQD PESs, including equilibrium and vibrationally averaged (0 K) structures, harmonic and anharmonic force fields, harmonic vibrational frequencies, vibrational fundamentals, and zero-point energies. They can be considered as the best ab initio estimates of these quantities available today. Results of first-principles computations on the rovibrational energy levels of several isotopologues of the water molecule are also presented, based on the CVRQD PESs and the use of variational nuclear motion calculations employing an exact kinetic energy operator given in orthogonal internal coordinates. The variational nuclear motion calculations also include a simplified treatment of nonadiabatic effects. This sophisticated procedure to compute rovibrational energy levels reproduces all the known rovibrational levels of the water isotopologues considered, H(2) (16)O, H(2) (17)O, H(2) (18)O, and D(2) (16)O, to better than 1 cm(-1) on average. Finally, prospects for further improvement of the ground-state adiabatic ab initio PESs of water are discussed. PMID:17144700
Wireless adiabatic power transfer
Rangelov, A.A.; Suchowski, H.; Silberberg, Y.; Vitanov, N.V.
2011-03-15
Research Highlights: > Efficient and robust mid-range wireless energy transfer between two coils. > The adiabatic energy transfer is analogous to adiabatic passage in quantum optics. > Wireless energy transfer is insensitive to any resonant constraints. > Wireless energy transfer is insensitive to noise in the neighborhood of the coils. - Abstract: We propose a technique for efficient mid-range wireless power transfer between two coils, by adapting the process of adiabatic passage for a coherently driven two-state quantum system to the realm of wireless energy transfer. The proposed technique is shown to be robust to noise, resonant constraints, and other interferences that exist in the neighborhood of the coils.
Zero-point energy, tunneling, and vibrational adiabaticity in the Mu + H2 reaction
Mielke, Steven L.; Garrett, Bruce C.; Fleming, Donald G.; Truhlar, Donald G.
2015-01-09
Abstract: Isotopic substitution of muonium for hydrogen provides an unparalleled opportunity to deepen our understanding of quantum mass effects on chemical reactions. A recent topical review [Aldegunde et al., Mol. Phys. 111, 3169 (2013)] of the thermal and vibrationally-stateselected reaction of Mu with H2 raises a number of issues that are addressed here. We show that some earlier quantum mechanical calculations of the Mu + H2 reaction, which are highlighted in this review and which have been used to benchmark approximate methods, are in error by as much as 19% in the low-temperature limit. We demonstrate that an approximate treatment of the Born–Oppenheimer diagonal correction that was used in some recent studies is not valid for treating the vibrationally-state-selected reaction. We also discuss why vibrationally adiabatic potentials that neglect bend zero-point energy are not a useful analytical tool for understanding reaction rates and why vibrationally nonadiabatic transitions cannot be understood by considering tunneling through vibrationally adiabatic potentials. Finally, we present calculations on a hierarchical family of potential energy surfaces to assess the sensitivity of rate constants to the quality of the potential surface.
NASA Astrophysics Data System (ADS)
Dattani, Nike; Tanburn, Richard; Lunt, Oliver
We introduce two methods for speeding up adiabatic quantum computations by increasing the energy between the ground and first excited states. Our methods are even more general. They can be used to shift a Hamiltonian's density of states away from the ground state, so that fewer states occupy the low-lying energies near the minimum, hence allowing for faster adiabatic passages to find the ground state with less risk of getting caught in an undesired low-lying excited state during the passage. Even more generally, our methods can be used to transform a discrete optimization problem into a new one whose unique minimum still encodes the desired answer, but with the objective function's values forming a different landscape. Aspects of the landscape such as the objective function's range, or the values of certain coefficients, or how many different inputs lead to a given output value, can be decreased *or* increased. One of the many examples for which these methods are useful is in finding the ground state of a Hamiltonian using NMR. We apply our methods to an AQC algorithm for integer factorization, and the first method reduces the maximum runtime in our example by up to 754%, and the second method reduces the maximum runtime of another example by up to 250%.
Kutzelnigg, Werner; Jaquet, Ralph
2006-11-15
After a short historical account of the theory of the H3+ ion, two ab initio methods are reviewed that allow the computation of the ground-state potential energy surface (PES) of H3+ in the Born-Oppenheimer (BO) approximation, with microhartree or even sub-microhartree accuracy, namely the R12 method and the method of explicitly correlated Gaussians. The BO-PES is improved by the inclusion of relativistic effects and adiabatic corrections. It is discussed how non-adiabatic effects on rotation and vibration can be simulated by corrections to the moving nuclear masses. The importance of the appropriate analytic fit to the computed points of the PES for the subsequent computation of the rovibronic spectrum is addressed. Some recent extensions of the computed PES in the energy region above the barrier to linearity are reviewed. This involves a large set of input geometries and the correct treatment of the dissociation asymptotics, including the coupling with the first excited singlet state. Some comments on this state as well as on the lowest triplet state of H3+ are made. The paper ends with a few remarks on the ion H5+. PMID:17015373
Dark energy with non-adiabatic sound speed: initial conditions and detectability
Ballesteros, Guillermo; Lesgourgues, Julien E-mail: julien.lesgourgues@cern.ch
2010-10-01
Assuming that the universe contains a dark energy fluid with a constant linear equation of state and a constant sound speed, we study the prospects of detecting dark energy perturbations using CMB data from Planck, cross-correlated with galaxy distribution maps from a survey like LSST. We update previous estimates by carrying a full exploration of the mock data likelihood for key fiducial models. We find that it will only be possible to exclude values of the sound speed very close to zero, while Planck data alone is not powerful enough for achieving any detection, even with lensing extraction. We also discuss the issue of initial conditions for dark energy perturbations in the radiation and matter epochs, generalizing the usual adiabatic conditions to include the sound speed effect. However, for most purposes, the existence of attractor solutions renders the perturbation evolution nearly independent of these initial conditions.
Bond Energies in Models of the Schrock Metathesis Catalyst
Vasiliu, Monica; Li, Shenggang; Arduengo, Anthony J.; Dixon, David A.
2011-06-23
Heats of formation, adiabatic and diabatic bond dissociation energies (BDEs) of the model Schrock-type metal complexes M(NH)(CRR)(OH)₂ (M = Cr, Mo, W; CRR = CH₂, CHF, CF₂) and MO₂(OH)₂ compounds, and Brønsted acidities and fluoride affinities for the M(NH)(CH₂)(OH) ₂ transition metal complexes are predicted using high level CCSD(T) calculations. The metallacycle intermediates formed by reaction of C₂H4 with M(NH)-(CH₂)(OH)2 and MO₂(OH)₂ are investigated at the same level of theory. Additional corrections were added to the complete basis set limit to obtain near chemical accuracy ((1 kcal/mol). A comparison between adiabatic and diabatic BDEs is made and provides an explanation of trends in the BDEs. Electronegative groups bonded on the carbenic carbon lead to less stable Schrock-type complexes as the adiabatic BDEs ofMdCF₂ andMdCHF bonds are much lower than theMdCH₂ bonds. The Cr compounds have smaller BDEs than theWorMo complexes and should be less stable. Different M(NH)(OH)₂(C₃H₆) and MO(OH)₂(OC₂H4) metallacycle intermediates are investigated, and the lowest-energy metallacycles have a square pyramidal geometry. The results show that consideration of the singlet_triplet splitting in the carbene in the initial catalyst as well as in the metal product formed by the retro [2+2] cycloaddition is a critical component in the design of an effective olefin metathesis catalyst in terms of the parent catalyst and the groups being transferred.
Fewest switches adiabatic surface hopping as applied to vibrational energy relaxation.
Käb, Günter
2006-03-01
In this contribution quantum/classical surface hopping methodology is applied to vibrational energy relaxation of a quantum oscillator in a classical heat bath. The model of a linearly damped (harmonic) oscillator is chosen which can be mapped onto the Brownian motion (Caldeira-Leggett) Hamiltonian. In the simulations Tully's fewest switches surface hopping scheme is adopted with inclusion of dephasing in the adiabatic basis using a simple decoherence algorithm. The results are compared to the predictions of a Redfield-type quantum master equation modeling using the classical heat bath force correlation function as input. Thereby a link is established between both types of quantum/classical approaches. Viewed from the latter perspective, surface hopping with dephasing may be interpreted as "on-the-fly" stochastic realization of a quantum/classical Pauli master equation. PMID:16509644
NASA Astrophysics Data System (ADS)
Hadinger, G.; Tergiman, Y. S.
1986-12-01
From isotopic spectroscopic data, the internuclear distance dependence of the adiabatic corrections to the potential energy curve has been determined for the ∑ state of a diatomic molecule. Starting from an analytic inversion procedure previously described, the adiabatic corrections can be found in a straightforward way, provided that they can be considered as perturbing terms of the vibration-rotation wave equation. Application to the case of the X 1∑+ state of the lithium hydrides 6LiH, 7LiH, 6LiD, and 7LiD is carried out. The adiabatic corrections ΔUH(R) and ΔULi(R) are obtained and compared with recent results.
Spin-dependent energy gap oscillations in the ultra-short carbon nanotube (5, 5)
NASA Astrophysics Data System (ADS)
Tuchin, A. V.; Popov, S. V.; Glushkov, G. I.; Bityutskaya, L. A.
2015-11-01
Results of the numerical simulation of an electronic structure of an ultrashort singlewalled carbon nanotube (5, 5) at singlet and triplet states were presented. An antiphase energy gap oscillation on the length of the ultrashort nanotube (5, 5) at singlet and triplet states was revealed. It was found that the ground state of the nanotube is singlet, herewith the energy of the singlet-triplet transition corresponds to the energy value of visible andIR-radiation.
NASA Astrophysics Data System (ADS)
Yarkony, David
2015-03-01
The construction of fit single state potential energy surfaces (PESs), analytic representations of ab initio electronic energies and energy gradients, is now well established. These single state PESs, which are essential for accurate quantum dynamics and have found wide application in more approximate quasi-classical treatments, have revolutionized adiabatic dynamics. The situation for nonadiabatic processes involving dissociative and large amplitude motion is less sanguine. In these cases, compared to single electronic state dynamics, both the electronic structure data and the representation are more challenging to determine. We describe the recent development and applications of algorithms that enable description of multiple adiabatic electronic potential energy surfaces coupled by conical intersections in their full dimensionality using coupled quasi-diabatic states. These representations are demonstrably quasi-diabatic, provide accurate representations of conical intersection seams and can smooth out the discontinuities in electronic structure energies due to changing active orbital spaces that routinely afflict global multistate representations.
NASA Astrophysics Data System (ADS)
Andrade, Tomás; Kelly, William R.; Marolf, Donald
2015-10-01
The gravitational Dirichlet problem—in which the induced metric is fixed on boundaries at finite distance from the bulk—is related to simple notions of UV cutoffs in gauge/gravity duality and appears in discussions relating the low-energy behavior of gravity to fluid dynamics. We study the Einstein-Maxwell version of this problem, in which the induced Maxwell potential on the wall is also fixed. For flat walls in otherwise asymptotically flat spacetimes, we identify a moduli space of Majumdar-Papapetrou-like static solutions parametrized by the location of an extreme black hole relative to the wall. Such solutions may be described as balancing gravitational repulsion from a negative-mass image source against electrostatic attraction to an oppositely signed image charge. Standard techniques for handling divergences yield a moduli space metric with an eigenvalue that becomes negative near the wall, indicating a region of negative kinetic energy and suggesting that the Hamiltonian may be unbounded below. One may also surround the black hole with an additional (roughly spherical) Dirichlet wall to impose a regulator whose physics is more clear. Negative kinetic energies remain, though new terms do appear in the moduli space metric. The regulator dependence indicates that the adiabatic approximation may be ill-defined for classical extreme black holes with Dirichlet walls.
Energy levels in helium and neon atoms by an electron-impact method
NASA Astrophysics Data System (ADS)
Taylor, N.; Bartle, K. D.; Mills, D.; Beard, D. S.
1981-03-01
Electronic energy levels in noble gas atoms may be determined with a simple teaching apparatus incorporating a resonance potentials tube in which the electron beam intensity is held constant. The resulting spectra are little inferior to those obtained by more elaborate electron-impact methods and complement optical emission spectra. Singlet-triplet energy differences may be resolved, and the spectra of helium and neon may be used to illustrate the applicability of Russell-Saunders and other, ''intermediate,'' coupling schemes.
Adame, J.; Warzel, S.
2015-11-15
In this note, we use ideas of Farhi et al. [Int. J. Quantum. Inf. 6, 503 (2008) and Quantum Inf. Comput. 11, 840 (2011)] who link a lower bound on the run time of their quantum adiabatic search algorithm to an upper bound on the energy gap above the ground-state of the generators of this algorithm. We apply these ideas to the quantum random energy model (QREM). Our main result is a simple proof of the conjectured exponential vanishing of the energy gap of the QREM.
Song, Lingchun; Gao, Jiali
2009-01-01
A theoretical model is presented for deriving effective diabatic states based on ab initio self-consistent field valence bond (VBSCF) theory by reducing the multi-configurational VB Hamiltonian into an effective two-state model. We describe two computational approaches for the optimization of the effective diabatic configurations, resulting in two ways of interpreting such effective diabatic states. In the variational diabatic configuration (VDC) method, the energies of the individual diabatic states are variationally minimized. In the consistent diabatic configuration (CDC) method, both the configuration coefficients and orbital coefficients are simultaneously optimized to minimize the adiabatic ground-state energy in VBSCF calculations. In addition, we describe a mixed molecular orbital and valence bond (MOVB) approach to construct the CDC diabatic and adiabatic states for a chemical reaction, whereas the VDC-MOVB method has been described previously. Employing the symmetric SN2 reaction between NH3 and CH3NH3+ as a test system, we found that the results from ab initio VBSCF and from MOVB calculations are in good agreement, suggesting that the computationally efficient MOVB method is a reasonable model for VB simulations of condensed phase reactions. The results indicate that CDC and VDC diabatic states converge, respectively, to covalent and ionic states as the molecular geometries are distorted from the minimum of the respective diabatic state along the reaction coordinate. Furthermore, the resonance energy that stabilizes the energy of crossing between the two diabatic states, resulting in the transition state of the adiabatic ground-state reaction, has a strong dependence on the overlap integral between the two diabatic states and is a function of both the exchange integral and the total diabatic ground-state energy. PMID:18828577
NASA Astrophysics Data System (ADS)
Haruyama, Jun; Suzuki, Takahiro; Hu, Chunping; Watanabe, Kazuyuki
2012-01-01
We present a simple and computationally efficient method to calculate excited-state nuclear forces on adiabatic potential-energy surfaces (APES) from linear-response time-dependent density-functional theory within a real-space framework. The Casida ansatz, which has been validated for computing first-order nonadiabatic couplings in previous studies, was applied to the calculation of the excited-state forces. Our method is validated by the consistency of results in the lower excited states, which reproduce well those obtained by the numerical derivative of each APES. We emphasize the usefulness of this technique by demonstrating the excited-state molecular-dynamics simulation.
NASA Astrophysics Data System (ADS)
George, D. X. F.; Kumar, Sanjay
2010-08-01
Ab initio global adiabatic as well as quasidiabatic potential energy surfaces for the ground and the first excited electronic states of the H + + CO system have been computed as a function of the Jacobi coordinates ( R, r, γ) using Dunning's cc-pVTZ basis set at the internally contracted multi-reference (single and double) configuration interaction level of accuracy. In addition, nonadiabatic coupling matrix elements arising from radial motion, mixing angle and coupling potential have been computed using the ab initio procedure [Simah et al. (1999) [66
Orel, Ann E.; Miller, William H.
1980-11-01
A recently developed classical model for electronically nonadiabatic collision processes is applied to electronic-vibrational energy transfer in a collinear atom~diatom system, A + BC(v=1) + A*+ BC(v=0), which closely resembles Br-H{sub 2}. This classical model, which treats electronic as well as heavy particle (i.e., translation, rotation, and vibration) degrees of freedom by classical mechanics, is found to describe the resonance features in this process reasonably well. The usefulness of the approach is that it allows one to extend standard Monte Carlo classical trajectory methodology to include electronically non-adiabatic processes in a dynamically consistent way,
NASA Astrophysics Data System (ADS)
Xavier, F. George D.; Kumar, Sanjay
2010-10-01
Ab initio global adiabatic and quasidiabatic potential energy surfaces of lowest four electronic (1-4 A3″) states of the H++O2 system have been computed in the Jacobi coordinates (R,r,γ) using Dunning's cc-pVTZ basis set at the internally contracted multireference (single and double) configuration interaction level of accuracy, which are relevant to the dynamics studies of inelastic vibrational and charge transfer processes observed in the scattering experiments. The computed equilibrium geometry parameters of the bound [HO2]+ ion in the ground electronic state and other parameters for the transition state for the isomerization process, HOO+⇌OOH+ are in good quantitative agreement with those available from the high level ab initio calculations, thus lending credence to the accuracy of the potential energy surfaces. The nonadiabatic couplings between the electronic states have been analyzed in both the adiabatic and quasidiabatic frameworks by computing the nonadiabatic coupling matrix elements and the coupling potentials, respectively. It is inferred that the dynamics of energy transfer processes in the scattering experiments carried out in the range of 9.5-23 eV would involve all the four electronic states.
NASA Astrophysics Data System (ADS)
Tiwari, Vivek
2015-05-01
Understanding the fundamental physics of light-harvesting in both, natural and artificial systems is key for the development of efficient light-harvesting technologies. My thesis addresses the following topics, i.) the mechanism underlying the remarkably efficient electronic energy transfer in natural light harvesting antennas, ii.) a femtosecond time-resolved photonumeric technique to quantitatively characterize transient chemical species. This talk will concentrate on the first project, while briefly touching the key ideas of the second project. Light harvesting antennas use a set of closely spaced pigment molecules held in a controlled relative geometry by a protein. It is shown that in certain antenna proteins the excited state electronic energy gaps between the pigments are resonant with a quantum of pigment vibrational energy. With such a vibrational-electronic resonance, anti-correlated motions between the pigments lead to a strong coupling between the electronic and nuclear motions, that is, breakdown of the Born-Oppenheimer approximation, over a wide range of pigment vibrational motions. It is shown that the 2D spectroscopic signatures of the resulting unavoidable nested non-adiabatic energy funnel on the excited states of photosynthetic antennas are consistent with all the reported 2D signatures of long-lived coherent oscillations, including the ones that are not explained by prior models of excited state electronic energy transfer. Extensions that account for both resonant and near-resonant pigment vibrations suggest that photosynthetic energy transfer presents a novel design in which electronic energy transfer proceeds non-adiabatically through clusters of vibrations with frequencies distributed around electronic energy gaps. I will also briefly talk about our experiments demonstrating quantitative time-resolved measurement of absolute number of excited state molecules. Based on these measurements, an all-optical technique that simultaneously determines
NASA Astrophysics Data System (ADS)
Colonna, Nicola; de Gironcoli, Stefano
2014-03-01
We have developed an expression for the electronic correlation energy via the Adiabatic Connection Fluctuation-Dissipation Theorem (ACFDT) going beyond the Random-Phase Approximation (RPA) by including exact exchange contribution to the kernel (RPAx). Our derivation is valid and efficient for general systems. It is based on an eigenvalue decomposition of the time dependent response function of the Many Body system in the limit of vanishing coupling constant, evaluated by Density Functional Perturbation Theory. We tested the accuracy of this approximation on the homogeneous electron gas. Within RPAx, the correlation energy of the homogeneous electron gas improves significantly with respect to the RPA results up to densities of the order of rs ~ 10 . However, beyond this value, the RPAx response function becomes pathological and the approximation breaks down. We have also evaluated the dependence of the correlation energy on the spin magnetization of the system. Both RPA an RPAx are in excellent agreement with accurate Quantum Monte Carlo results.
Ab initio adiabatic and diabatic potential-energy curves of the LiH molecule
NASA Astrophysics Data System (ADS)
Boutalib, A.; Gadéa, F. X.
1992-07-01
For nearly all states below the ionic limit [i.e., Li(2s, 2p, 3s, 3p, 3d, 4s, and 4p)+H] we perform the first adiabatic and diabatic studies. This treatment involves a nonempirical pseudopotential for Li and a full configuration-interaction treatment of the valence-electron system. Core-valence correlation is taken into account according to a core-polarization-potential method. We present an analysis of the diabatic curves and introduce appropriate small corrections accounting for basis-set limitations. For the low-lying states, our vibrational level spacings and spectroscopic constants are in excellent agreement with the available experimental data and with the best all-electron results. Experimental suggestions are given for the higher states.
Antiferromagnetism in Pr3In: Singlet/triplet physics withfrustration
Christianson, A.D.; Lawrence, J.M.; Zarestky, J.L.; Suzuki, H.; Thompson, J.D.; Hundley, M.F.; Sarrao, J.L.; Booth, C.H.; Antonio, D.; Cornelius, A.L.
2004-11-18
We present neutron diffraction, magnetic susceptibility and specific heat data for a single-crystal sample of the cubic (Cu{sub 3}Au structure) compound Pr{sub 3}In. This compound is believed to have a singlet ({Lambda}{sub 1}) groundstate and a low-lying triplet ({Lambda}{sub 4}) excited state. In addition, nearest-neighbor antiferromagnetic interactions are frustrated in this structure. Antiferromagnetic order occurs below T{sub N} = 12K with propagation vector (0, 0, 0.5 {center_dot}{delta}) where {delta} {approx} 1/12. The neutron diffraction results can be approximated with the following model: ferromagnetic sheets from each of the three Pr sites alternate in sign along the propagation direction with a twelve-unit-cell square-wave modulation. The three moments of the unit cell of 1 {micro}{sub B} magnitude are aligned so as to sum to zero as expected for nearest-neighbor antiferromagnetic interactions on a triangle. The magnetic susceptibility indicates that in addition to the antiferromagnetic transition at 12K, there is a transition near 70K below which there is a small (0.005 {micro}{sub B}) ferromagnetic moment. There is considerable field and sample dependence to these transitions. The specific heat data show almost no anomaly at T{sub N} = 12K. This may be a consequence of the induced moment in the {Lambda}{sub 1} singlet, but may also be a sample-dependent effect.
Adiabatic ab initio study of the BaH(+) ion including high energy excited states.
Mejrissi, Leila; Habli, Héla; Ghalla, Houcine; Oujia, Brahim; Gadéa, Florent Xavier
2013-07-01
An adiabatic study of 1-34 (1,3)Σ(+) electronic states of barium hydride ion (BaH(+)) is presented for all states dissociating below the ionic limit Ba(2+)H(-). The 1-20 (1,3)Π and 1-12 (1,3)Δ states have been also investigated. In our approach, the valence electrons of the Ba(2+) ion described by an effective core potential (ECP) and core polarization potential (CPP) with l-dependent cutoff functions have been used. The ionic molecule BaH(+) has been treated as a two-electron system, and the full valence configuration interaction (CI) is easily achieved. The spectroscopic constants Re, De, Te, ωe, ωexe, and Be are derived. In addition, vibrational level spacing and permanent and transition dipole moments are determined and analyzed. Unusual potential shapes are found and also accidental quasidegeneracy in the vibrational spacing progression for various excited states. The (1)Σ(+) states exhibit ionic charge transfer avoided crossings series which could lead to neutralization or even H(-) formation in collisions of H(+) with Ba. PMID:23701525
Adiabatic topological quantum computing
NASA Astrophysics Data System (ADS)
Cesare, Chris; Landahl, Andrew J.; Bacon, Dave; Flammia, Steven T.; Neels, Alice
2015-07-01
Topological quantum computing promises error-resistant quantum computation without active error correction. However, there is a worry that during the process of executing quantum gates by braiding anyons around each other, extra anyonic excitations will be created that will disorder the encoded quantum information. Here, we explore this question in detail by studying adiabatic code deformations on Hamiltonians based on topological codes, notably Kitaev's surface codes and the more recently discovered color codes. We develop protocols that enable universal quantum computing by adiabatic evolution in a way that keeps the energy gap of the system constant with respect to the computation size and introduces only simple local Hamiltonian interactions. This allows one to perform holonomic quantum computing with these topological quantum computing systems. The tools we develop allow one to go beyond numerical simulations and understand these processes analytically.
NASA Astrophysics Data System (ADS)
Regnier, D.; Dubray, N.; Schunck, N.; Verrière, M.
2016-05-01
Background: Accurate knowledge of fission fragment yields is an essential ingredient of numerous applications ranging from the formation of elements in the r process to fuel cycle optimization for nuclear energy. The need for a predictive theory applicable where no data are available, together with the variety of potential applications, is an incentive to develop a fully microscopic approach to fission dynamics. Purpose: In this work, we calculate the pre-neutron emission charge and mass distributions of the fission fragments formed in the neutron-induced fission of 239Pu using a microscopic method based on nuclear density functional theory (DFT). Methods: Our theoretical framework is the nuclear energy density functional (EDF) method, where large-amplitude collective motion is treated adiabatically by using the time-dependent generator coordinate method (TDGCM) under the Gaussian overlap approximation (GOA). In practice, the TDGCM is implemented in two steps. First, a series of constrained EDF calculations map the configuration and potential-energy landscape of the fissioning system for a small set of collective variables (in this work, the axial quadrupole and octupole moments of the nucleus). Then, nuclear dynamics is modeled by propagating a collective wave packet on the potential-energy surface. Fission fragment distributions are extracted from the flux of the collective wave packet through the scission line. Results: We find that the main characteristics of the fission charge and mass distributions can be well reproduced by existing energy functionals even in two-dimensional collective spaces. Theory and experiment agree typically within two mass units for the position of the asymmetric peak. As expected, calculations are sensitive to the structure of the initial state and the prescription for the collective inertia. We emphasize that results are also sensitive to the continuity of the collective landscape near scission. Conclusions: Our analysis confirms
NASA Astrophysics Data System (ADS)
Mahdavi, Mahboobe; Tiari, Saeed; Qiu, Songgang
2015-11-01
Latent heat thermal energy storage systems benefits from high energy density and isothermal storing process. However, the low thermal conductivity of the phase change material leads to prolong the melting or solidification time. Using a passive device such as heat pipes is required to enhance the heat transfer and to improve the efficiency of the system. In the present work, the performance of a heat pipe network specifically designed for a thermal energy storage system is studied numerically. The network includes a primary heat pipe, which transfers heat received from solar receiver to the heat engine. The excess heat is simultaneously delivered to charge the phase change material via secondary heat pipes. The primary heat pipe composed of a disk shape evaporator, an adiabatic section and a disk shape condenser. The adiabatic section can be either located at the center or positioned outward to the surrounding of the container. Here, the effect of adiabatic section position on thermal performance of the system is investigated. It was concluded that displacing the adiabatic section outwards dramatically increases the average temperatures of the condensers and reduces the thermal resistance of heat pipes.
Tiwari, Vivek; Peters, William K.; Jonas, David M.
2013-01-01
The delocalized, anticorrelated component of pigment vibrations can drive nonadiabatic electronic energy transfer in photosynthetic light-harvesting antennas. In femtosecond experiments, this energy transfer mechanism leads to excitation of delocalized, anticorrelated vibrational wavepackets on the ground electronic state that exhibit not only 2D spectroscopic signatures attributed to electronic coherence and oscillatory quantum energy transport but also a cross-peak asymmetry not previously explained by theory. A number of antennas have electronic energy gaps matching a pigment vibrational frequency with a small vibrational coordinate change on electronic excitation. Such photosynthetic energy transfer steps resemble molecular internal conversion through a nested intermolecular funnel. PMID:23267114
Efficient near-field wireless energy transfer using adiabatic system variations
Hamam, Rafif E.; Karalis, Aristeidis; Joannopoulos, John D.; Soljacic, Marin
2013-01-29
Disclosed is a method for transferring energy wirelessly including transferring energy wirelessly from a first resonator structure to an intermediate resonator structure, wherein the coupling rate between the first resonator structure and the intermediate resonator structure is .kappa..sub.1B, transferring energy wirelessly from the intermediate resonator structure to a second resonator structure, wherein the coupling rate between the intermediate resonator structure and the second resonator structure is .kappa..sub.B2, and during the wireless energy transfers, adjusting at least one of the coupling rates .kappa..sub.1B and .kappa..sub.B2 to reduce energy accumulation in the intermediate resonator structure and improve wireless energy transfer from the first resonator structure to the second resonator structure through the intermediate resonator structure.
Efficient near-field wireless energy transfer using adiabatic system variations
Hamam, Rafif E; Karalis, Aristeidis; Joannopoulos, John D; Soljacic, Marin
2014-09-16
Disclosed is a method for transferring energy wirelessly including transferring energy wirelessly from a first resonator structure to an intermediate resonator structure, wherein the coupling rate between the first resonator structure and the intermediate resonator structure is .kappa..sub.1B, transferring energy wirelessly from the intermediate resonator structure to a second resonator structure, wherein the coupling rate between the intermediate resonator structure and the second resonator structure is .kappa..sub.B2, and during the wireless energy transfers, adjusting at least one of the coupling rates .kappa..sub.1B and .kappa..sub.B2 to reduce energy accumulation in the intermediate resonator structure and improve wireless energy transfer from the first resonator structure to the second resonator structure through the intermediate resonator structure.
NASA Technical Reports Server (NTRS)
Vidal, C. R.; Stwalley, W. C.
1982-01-01
The molecular constants and their adiabatic corrections have been determined for the (A 1 Sigma +) - (X 1 Sigma +) system of the isotopic lithium hydrides: (Li-6)H, (Li-7)H, (Li-6)D, and (Li-7)D. Using a fully quantum mechanical variational method, the potential energy curves (IPA potentials) are determined. Extending the variational method, we have obtained for the first time adiabatic corrections of potential energy curves from isotopic spectroscopic data. A significant difference between the potential energy curves of the lithium hydrides and the lithium deuterides has been observed. When Li-6 was replaced by Li-7, a significant difference was only observed for the (A 1 Sigma +) state, but not for the (X 1 Sigma +) state.
Paul, Amit Kumar; Ray, Somrita; Mukhopadhyay, Debasis; Adhikari, Satrajit
2011-07-21
We perform ab initio calculation using quantum chemistry package (MOLPRO) on the excited states of Na(3) cluster and present the adiabatic PESs for the electronic states 2(2)E' and 1(2)A(1)', and the non-adiabatic coupling (NAC) terms among those states. Since the ab initio calculated NAC elements for the states 2(2)E' and 1(2)A(1)' demonstrate the numerical validity of so called "Curl Condition," such states closely form a sub-Hilbert space. For this subspace, we employ the NAC terms to solve the "adiabatic-diabatic transformation (ADT)" equations to obtain the functional form of the transformation angles and pave the way to construct the continuous and single valued diabatic potential energy surface matrix by exploiting the existing first principle based theoretical means on beyond Born-Oppenheimer treatment. Nuclear dynamics has been carried out on those diabatic surfaces to reproduce the experimental spectrum for system B of Na(3) cluster and thereby, to explore the numerical validity of the theoretical development on beyond Born-Oppenheimer approach for adiabatic to diabatic transformation. PMID:21786987
Arulmozhiraja, Sundaram; Nakatani, Naoki; Nakayama, Akira; Hasegawa, Jun-ya
2015-09-28
Carotenoid spheroidene (SPO) functions for photoprotection in the photosynthetic reaction centers (RCs) and effectively dissipates its triplet excitation energy. Sensitized cis-to-trans isomerization was proposed as a possible mechanism for a singlet-triplet energy crossing for the 15,15'-cis-SPO; however, it has been questioned recently. To understand the dissipative photoprotective mechanism of this important SPO and to overcome the existing controversies on this issue, we carried out a theoretical investigation using density functional theory on the possible triplet energy relaxation mechanism through the cis-to-trans isomerization. Together with the earlier experimental observations, the possible mechanism was discussed for the triplet energy relaxation of the 15,15'-cis-SPO. The result shows that complete cis-to-trans isomerization is not necessary. Twisting the C15-C15' bond leads to singlet-triplet energy crossing at ϕ(14,15,15',14') = 77° with an energy 32.5 kJ mol(-1) (7.7 kcal mol(-1)) higher than that of the T1 15,15'-cis minimum. Further exploration of the minimum-energy intersystem crossing (MEISC) point shows that triplet relaxation could occur at a less distorted structure (ϕ = 58.4°) with the energy height of 26.5 KJ mol(-1) (6.3 kcal mol(-1)). Another important reaction coordinate to reach the MEISC point is the bond-length alternation. The model truncation effect, solvent effect, and spin-orbit coupling were also investigated. The singlet-triplet crossing was also investigated for the 13,14-cis stereoisomer and locked-13,14-cis-SPO. We also discussed the origin of the natural selection of the cis over trans isomer in the RC. PMID:26292635
Calculation of reaction energies and adiabatic temperatures for waste tank reactions
Burger, L.L.
1995-10-01
Continual concern has been expressed over potentially hazardous exothermic reactions that might occur in Hanford Site underground waste storage tanks. These tanks contain many different oxidizable compounds covering a wide range of concentrations. The chemical hazards are a function of several interrelated factors, including the amount of energy (heat) produced, how fast it is produced, and the thermal absorption and heat transfer properties of the system. The reaction path(s) will determine the amount of energy produced and kinetics will determine the rate that it is produced. The tanks also contain many inorganic compounds inert to oxidation. These compounds act as diluents and can inhibit exothermic reactions because of their heat capacity and thus, in contrast to the oxidizable compounds, provide mitigation of hazardous reactions. In this report the energy that may be released when various organic and inorganic compounds react is computed as a function of the reaction-mix composition and the temperature. The enthalpy, or integrated heat capacity, of these compounds and various reaction products is presented as a function of temperature; the enthalpy of a given mixture can then be equated to the energy release from various reactions to predict the maximum temperature which may be reached. This is estimated for several different compositions. Alternatively, the amounts of various diluents required to prevent the temperature from reaching a critical value can be estimated. Reactions taking different paths, forming different products such as N{sub 2}O in place of N{sub 2} are also considered, as are reactions where an excess of caustic is present. Oxidants other than nitrate and nitrite are considered briefly.
NASA Astrophysics Data System (ADS)
Melezhik, V. S.
2016-01-01
We study the asymptotic behavior of the wave function of the system of three Coulomb particles in the united-atom limit in the adiabatic representation of the three-body problem. This result is used to calculate the nuclear widths of muonic-molecule energy levels. We discuss features of the approach with regard to excited states of the muonic molecule ttµ with a nonzero orbital angular momentum.
Calculation of reaction energies and adiabatic temperatures for waste tank reactions
Burger, L.L.
1993-03-01
Continual concern has been expressed over potentially hazardous exothermic reactions that might occur in underground Hanford waste tanks. These tanks contain many different oxidizable compounds covering a wide range of concentrations. Several may be in concentrations and quantities great enough to be considered a hazard in that they could undergo rapid and energetic chemical reactions with nitrate and nitrite salts that are present. The tanks also contain many inorganic compounds inert to oxidation. In this report the computed energy that may be released when various organic and inorganic compounds react is computed as a function of the reaction mix composition and the temperature. The enthalpy, or integrated heat capacity, of these compounds and various reaction products is presented as a function of temperature, and the enthalpy of a given mixture can then be equated to the energy release from various reactions to predict the maximum temperature that may be reached. This is estimated for several different compositions. Alternatively, the amounts of various diluents required to prevent the temperature from reaching a critical value can be estimated.
Topology of the Adiabatic Potential Energy Surfaces for theResonance States of the Water Anion
Haxton, Daniel J.; Rescigno, Thomas N.; McCurdy, C. William
2005-04-15
The potential energy surfaces corresponding to the long-lived fixed-nuclei electron scattering resonances of H{sub 2}O relevant to the dissociative electron attachment process are examined using a combination of ab initio scattering and bound-state calculations. These surfaces have a rich topology, characterized by three main features: a conical intersection between the {sup 2}A{sub 1} and {sup 2}B{sub 2} Feshbach resonance states; charge-transfer behavior in the OH ({sup 2}{Pi}) + H{sup -} asymptote of the {sup 2}B{sub 1} and {sup 2}A{sub 1} resonances; and an inherent double-valuedness of the surface for the {sup 2}B{sub 2} state the C{sub 2v} geometry, arising from a branch-point degeneracy with a {sup 2}B{sub 2} shape resonance. In total, eight individual seams of degeneracy among these resonances are located.
Accurate potential energy functions, non-adiabatic and spin-orbit couplings in the ZnH+ system
NASA Astrophysics Data System (ADS)
Liang, Guiying; Liu, Xiaoting; Zhang, Xiaomei; Xu, Haifeng; Yan, Bing
2016-03-01
A high-level ab initio calculation on the ZnH+ cation has been carried out with the multi-reference configuration interaction method plus Davison correction (MRCI + Q). The scalar relativistic effect is included by using the Douglas-Kroll-Hess (DKH) method. The calculated potential energy curves (PECs) of the 7 Λ-S states are associated with the dissociation limits of Zn+(2Sg) + H(2Sg), Zn(1Sg) + H+(1Sg), and Zn+(2Pu) + H(2Sg), respectively (The Λ-S state is labeled as 2S + 1Λ, in which Λ is the quantum number for the projection along the internuclear axis of the total electronic orbital angular momentum and S is the total electron spin). The spectroscopic constants of the bound states are determined and in good agreement with the available theoretical and experimental results. The permanent dipole moments (PDMs) of Λ-S states and the spin-orbit (SO) matrix elements between Λ-S states are also computed. The results show that the abrupt changes of the PDMs and SO matrix elements come into being for the reason of the avoided crossing between the states with the same symmetry. In addition, the non-adiabatic couplings matrix elements between Λ-S states are also evaluated. Finally, the spin-orbit couplings (SOCs) for the low-lying states are considered with Breit-Pauli operator. The SOC effect makes the 7 Λ-S states of the ZnH+ cation split into 12 Ω states (Ω = Λ + Sz, in which Sz is projection of the total electron spin S along the internuclear Z-axis). For the (3)0+ state, the two energy minima exhibit in the potential, which could be attributed to the formation of the new avoided crossing point. The transition dipole moments (TDMs), Franck-Condon factors, and the radiative lifetimes of the selected transitions (2)0+-X0+, (3)0+-X0+, (2)1-X0+ and (3)1-X0+ have been reported.
Accurate potential energy functions, non-adiabatic and spin-orbit couplings in the ZnH(+) system.
Liang, Guiying; Liu, Xiaoting; Zhang, Xiaomei; Xu, Haifeng; Yan, Bing
2016-03-01
A high-level ab initio calculation on the ZnH(+) cation has been carried out with the multi-reference configuration interaction method plus Davison correction (MRCI+Q). The scalar relativistic effect is included by using the Douglas-Kroll-Hess (DKH) method. The calculated potential energy curves (PECs) of the 7 Λ-S states are associated with the dissociation limits of Zn(+)((2)Sg)+H((2)Sg), Zn((1)Sg)+H(+)((1)Sg), and Zn(+)((2)Pu)+H((2)Sg), respectively (The Λ-S state is labeled as (2S+1)Λ, in which Λ is the quantum number for the projection along the internuclear axis of the total electronic orbital angular momentum and S is the total electron spin). The spectroscopic constants of the bound states are determined and in good agreement with the available theoretical and experimental results. The permanent dipole moments (PDMs) of Λ-S states and the spin-orbit (SO) matrix elements between Λ-S states are also computed. The results show that the abrupt changes of the PDMs and SO matrix elements come into being for the reason of the avoided crossing between the states with the same symmetry. In addition, the non-adiabatic couplings matrix elements between Λ-S states are also evaluated. Finally, the spin-orbit couplings (SOCs) for the low-lying states are considered with Breit-Pauli operator. The SOC effect makes the 7 Λ-S states of the ZnH(+) cation split into 12 Ω states (Ω=Λ+Sz, in which Sz is projection of the total electron spin S along the internuclear Z-axis). For the (3)0(+) state, the two energy minima exhibit in the potential, which could be attributed to the formation of the new avoided crossing point. The transition dipole moments (TDMs), Franck-Condon factors, and the radiative lifetimes of the selected transitions (2)0(+)-X0(+), (3)0(+)-X0(+), (2)1-X0(+) and (3)1-X0(+) have been reported. PMID:26637984
NASA Astrophysics Data System (ADS)
Froese, Robert D. J.; Morokuma, Keiji
1996-12-01
The recently proposed integrated MO + MO (IMOMO) and MO + MM (IMOMM) methods have been applied to excited states of large molecules, i.e., the adiabatic triplet excitation energies of cyclic alkenes and enones. The IMOMO methods with G2MS as High level and HF or MP2 as Low level agree well with pure MO benchmarks and experiments. The substituent shifts have been discussed in the IMOMO analysis. The geometries of a testosterone derivative with more than 50 atoms were optimized for the lower triplet excited states with the IMOMM(HF:MM3) method and their energies were calculated using IMOMO and IMOMM methods.
Studies in Chaotic adiabatic dynamics
Jarzynski, C.
1994-01-01
Chaotic adiabatic dynamics refers to the study of systems exhibiting chaotic evolution under slowly time-dependent equations of motion. In this dissertation the author restricts his attention to Hamiltonian chaotic adiabatic systems. The results presented are organized around a central theme, namely, that the energies of such systems evolve diffusively. He begins with a general analysis, in which he motivates and derives a Fokker-Planck equation governing this process of energy diffusion. He applies this equation to study the {open_quotes}goodness{close_quotes} of an adiabatic invariant associated with chaotic motion. This formalism is then applied to two specific examples. The first is that of a gas of noninteracting point particles inside a hard container that deforms slowly with time. Both the two- and three-dimensional cases are considered. The results are discussed in the context of the Wall Formula for one-body dissipation in nuclear physics, and it is shown that such a gas approaches, asymptotically with time, an exponential velocity distribution. The second example involves the Fermi mechanism for the acceleration of cosmic rays. Explicit evolution equations are obtained for the distribution of cosmic ray energies within this model, and the steady-state energy distribution that arises when this equation is modified to account for the injection and removal of cosmic rays is discussed. Finally, the author re-examines the multiple-time-scale approach as applied to the study of phase space evolution under a chaotic adiabatic Hamiltonian. This leads to a more rigorous derivation of the above-mentioned Fokker-Planck equation, and also to a new term which has relevance to the problem of chaotic adiabatic reaction forces (the forces acting on slow, heavy degrees of freedom due to their coupling to light, fast chaotic degrees).
NASA Astrophysics Data System (ADS)
Landahl, Andrew
2012-10-01
Quantum computers promise to exploit counterintuitive quantum physics principles like superposition, entanglement, and uncertainty to solve problems using fundamentally fewer steps than any conventional computer ever could. The mere possibility of such a device has sharpened our understanding of quantum coherent information, just as lasers did for our understanding of coherent light. The chief obstacle to developing quantum computer technology is decoherence--one of the fastest phenomena in all of physics. In principle, decoherence can be overcome by using clever entangled redundancies in a process called fault-tolerant quantum error correction. However, the quality and scale of technology required to realize this solution appears distant. An exciting alternative is a proposal called ``adiabatic'' quantum computing (AQC), in which adiabatic quantum physics keeps the computer in its lowest-energy configuration throughout its operation, rendering it immune to many decoherence sources. The Adiabatic Quantum Architectures In Ultracold Systems (AQUARIUS) Grand Challenge Project at Sandia seeks to demonstrate this robustness in the laboratory and point a path forward for future hardware development. We are building devices in AQUARIUS that realize the AQC architecture on up to three quantum bits (``qubits'') in two platforms: Cs atoms laser-cooled to below 5 microkelvin and Si quantum dots cryo-cooled to below 100 millikelvin. We are also expanding theoretical frontiers by developing methods for scalable universal AQC in these platforms. We have successfully demonstrated operational qubits in both platforms and have even run modest one-qubit calculations using our Cs device. In the course of reaching our primary proof-of-principle demonstrations, we have developed multiple spinoff technologies including nanofabricated diffractive optical elements that define optical-tweezer trap arrays and atomic-scale Si lithography commensurate with placing individual donor atoms with
Non-adiabatic perturbations in multi-component perfect fluids
Koshelev, N.A.
2011-04-01
The evolution of non-adiabatic perturbations in models with multiple coupled perfect fluids with non-adiabatic sound speed is considered. Instead of splitting the entropy perturbation into relative and intrinsic parts, we introduce a set of symmetric quantities, which also govern the non-adiabatic pressure perturbation in models with energy transfer. We write the gauge invariant equations for the variables that determine on a large scale the non-adiabatic pressure perturbation and the rate of changes of the comoving curvature perturbation. The analysis of evolution of the non-adiabatic pressure perturbation has been made for several particular models.
Optically tunable spin-exchange energy at donor:acceptor interfaces in organic solar cells
Li, Mingxing; Wang, Hongfeng; He, Lei; Zang, Huidong; Xu, Hengxing; Hu, Bin
2014-07-14
Spin-exchange energy is a critical parameter in controlling spin-dependent optic, electronic, and magnetic properties in organic materials. This article reports optically tunable spin-exchange energy by studying the line-shape characteristics in magnetic field effect of photocurrent developed from intermolecular charge-transfer states based on donor:acceptor (P3HT:PCBM) system. Specifically, we divide magnetic field effect of photocurrent into hyperfine (at low field < 10 mT) and spin-exchange (at high field > 10 mT) regimes. We observe that increasing photoexcitation intensity can lead to a significant line-shape narrowing in magnetic field effect of photocurrent occurring at the spin-exchange regime. We analyze that the line-shape characteristics is essentially determined by the changing rate of magnetic field-dependent singlet/triplet ratio when a magnetic field perturbs the singlet-triplet transition through spin mixing. Based on our analysis, the line-shape narrowing results indicate that the spin-exchange energy at D:A interfaces can be optically changed by changing photoexcitation intensity through the interactions between intermolecular charge-transfer states. Therefore, our experimental results demonstrate an optical approach to change the spin-exchange energy through the interactions between intermolecular charge-transfer states at donor:acceptor interface in organic materials.
Adiabatically driven Brownian pumps.
Rozenbaum, Viktor M; Makhnovskii, Yurii A; Shapochkina, Irina V; Sheu, Sheh-Yi; Yang, Dah-Yen; Lin, Sheng Hsien
2013-07-01
We investigate a Brownian pump which, being powered by a flashing ratchet mechanism, produces net particle transport through a membrane. The extension of the Parrondo's approach developed for reversible Brownian motors [Parrondo, Phys. Rev. E 57, 7297 (1998)] to adiabatically driven pumps is given. We demonstrate that the pumping mechanism becomes especially efficient when the time variation of the potential occurs adiabatically fast or adiabatically slow, in perfect analogy with adiabatically driven Brownian motors which exhibit high efficiency [Rozenbaum et al., Phys. Rev. E 85, 041116 (2012)]. At the same time, the efficiency of the pumping mechanism is shown to be less than that of Brownian motors due to fluctuations of the number of particles in the membrane. PMID:23944411
Cotton, Stephen J; Miller, William H
2016-03-01
In a recent series of papers, it has been illustrated that a symmetrical quasi-classical (SQC) windowing model applied to the Meyer-Miller (MM) classical vibronic Hamiltonian provides an excellent description of a variety of electronically non-adiabatic benchmark model systems for which exact quantum results are available for comparison. In this paper, the SQC/MM approach is used to treat energy transfer dynamics in site-exciton models of light-harvesting complexes, and in particular, the well-known 7-state Fenna-Mathews-Olson (FMO) complex. Again, numerically "exact" results are available for comparison, here via the hierarchical equation of motion (HEOM) approach of Ishizaki and Fleming, and it is seen that the simple SQC/MM approach provides very reasonable agreement with the previous HEOM results. It is noted, however, that unlike most (if not all) simple approaches for treating these systems, because the SQC/MM approach presents a fully atomistic simulation based on classical trajectory simulation, it places no restrictions on the characteristics of the thermal baths coupled to each two-level site, e.g., bath spectral densities (SD) of any analytic functional form may be employed as well as discrete SD determined experimentally or from MD simulation (nor is there any restriction that the baths be harmonic), opening up the possibility of simulating more realistic variations on the basic site-exciton framework for describing the non-adiabatic dynamics of photosynthetic pigment complexes. PMID:26761191
NASA Astrophysics Data System (ADS)
Saheer, V. C.; Kumar, Sanjay
2016-01-01
The global ground and first three excited electronic state adiabatic as well as the corresponding quasidiabatic potential energy surfaces is reported as a function of nuclear geometries in the Jacobi coordinates ( R → , r → , γ ) using Dunning's cc-pVTZ basis set at the internally contracted multi-reference (single and double) configuration interaction level of accuracy. Nonadiabatic couplings, arising out of relative motion of proton and the vibrational motion of CO, are also reported in terms of coupling potentials. The quasidiabatic potential energy surfaces and the coupling potentials have been obtained using the ab initio procedure [Simah et al., J. Chem. Phys. 111, 4523 (1999)] for the purpose of dynamics studies.
Adiabatic invariance of oscillons/I -balls
NASA Astrophysics Data System (ADS)
Kawasaki, Masahiro; Takahashi, Fuminobu; Takeda, Naoyuki
2015-11-01
Real scalar fields are known to fragment into spatially localized and long-lived solitons called oscillons or I -balls. We prove the adiabatic invariance of the oscillons/I -balls for a potential that allows periodic motion even in the presence of non-negligible spatial gradient energy. We show that such a potential is uniquely determined to be the quadratic one with a logarithmic correction, for which the oscillons/I -balls are absolutely stable. For slightly different forms of the scalar potential dominated by the quadratic one, the oscillons/I -balls are only quasistable, because the adiabatic charge is only approximately conserved. We check the conservation of the adiabatic charge of the I -balls in numerical simulation by slowly varying the coefficient of logarithmic corrections. This unambiguously shows that the longevity of oscillons/I -balls is due to the adiabatic invariance.
Parallelizable adiabatic gate teleportation
NASA Astrophysics Data System (ADS)
Nakago, Kosuke; Hajdušek, Michal; Nakayama, Shojun; Murao, Mio
2015-12-01
To investigate how a temporally ordered gate sequence can be parallelized in adiabatic implementations of quantum computation, we modify adiabatic gate teleportation, a model of quantum computation proposed by Bacon and Flammia [Phys. Rev. Lett. 103, 120504 (2009), 10.1103/PhysRevLett.103.120504], to a form deterministically simulating parallelized gate teleportation, which is achievable only by postselection. We introduce a twisted Heisenberg-type interaction Hamiltonian, a Heisenberg-type spin interaction where the coordinates of the second qubit are twisted according to a unitary gate. We develop parallelizable adiabatic gate teleportation (PAGT) where a sequence of unitary gates is performed in a single step of the adiabatic process. In PAGT, numeric calculations suggest the necessary time for the adiabatic evolution implementing a sequence of L unitary gates increases at most as O (L5) . However, we show that it has the interesting property that it can map the temporal order of gates to the spatial order of interactions specified by the final Hamiltonian. Using this property, we present a controlled-PAGT scheme to manipulate the order of gates by a control qubit. In the controlled-PAGT scheme, two differently ordered sequential unitary gates F G and G F are coherently performed depending on the state of a control qubit by simultaneously applying the twisted Heisenberg-type interaction Hamiltonians implementing unitary gates F and G . We investigate why the twisted Heisenberg-type interaction Hamiltonian allows PAGT. We show that the twisted Heisenberg-type interaction Hamiltonian has an ability to perform a transposed unitary gate by just modifying the space ordering of the final Hamiltonian implementing a unitary gate in adiabatic gate teleportation. The dynamics generated by the time-reversed Hamiltonian represented by the transposed unitary gate enables deterministic simulation of a postselected event of parallelized gate teleportation in adiabatic
NASA Technical Reports Server (NTRS)
Goodrich, C. C.; Scudder, J. D.
1984-01-01
The adiabatic energy gain of electrons in the stationary electric and magnetic field structure of collisionless shock waves was examined analytically in reference to conditions of the earth's bow shock. The study was performed to characterize the behavior of electrons interacting with the cross-shock potential. A normal incidence frame (NIF) was adopted in order to calculate the reversible energy change across a time stationary shock, and comparisons were made with predictions made by the de Hoffman-Teller (HT) model (1950). The electron energy gain, about 20-50 eV, is demonstrated to be consistent with a 200-500 eV potential jump in the bow shock quasi-perpendicular geometry. The electrons lose energy working against the solar wind motional electric field. The reversible energy process is close to that modeled by HT, which predicts that the motional electric field vanishes and the electron energy gain from the electric potential is equated to the ion energy loss to the potential.
Ruscic, B.; Litorja, M.; Chemistry
2000-01-07
A new upper limit to the adiabatic ionization energy of trans-hydroxyoxomethyl, EI(t-HOCO){<=}8.195{+-}0.022 eV, is provided, producing a lower limit to the enthalpy of formation, {Delta}H{sub f 0}{sup o}(t-HOCO){>=}-45.8{+-}0.7 kcal/mol ({>=}-46.5{+-}0.7 kcal/mol at 298 K). The spectrum shows progressions in C{double_bond}O and C-O stretches of HOCO{sup +} and provides evidence for the excitation of OCO bend. In addition, the data tentatively suggest an ionization onset as low as 8.06{+-}0.03 eV. While it is not clear whether the latter corresponds to cis or trans isomer, it may indicate that {Delta}H{sub f 0}{sup o}(HOCO) is even higher.
NASA Astrophysics Data System (ADS)
Cremers, C.; Degen, J.
1998-11-01
Coexistence of Jahn-Teller minima resulting from the coupling to different accepting modes within the adiabatic potential energy surface (APES) is not possible within the framework of linear vibronic coupling theory. For the lowest exited triplet state 3T1u of inorganic complexes with s2 electronic ground-state configuration, such a coexistence, due to quadratic coupling effects, is discussed. As a direct experimental evidence two vibronic progressions with different accepting modes in the emission spectra resulting from a single electronic state are observed in the emission spectra of the title compounds. The observation of vibronic finestructure in the emission spectra of [TeCl6]2- is reported for the first time.
Zhu, Xiaolei; Malbon, Christopher L; Yarkony, David R
2016-03-28
In a recent work we constructed a quasi-diabatic representation, H(d), of the 1, 2, 3(1)A adiabatic states of phenol from high level multireference single and double excitation configuration interaction electronic structure data, energies, energy gradients, and derivative couplings. That H(d) accurately describes surface minima, saddle points, and also regions of strong nonadiabatic interactions, reproducing the locus of conical intersection seams and the coordinate dependence of the derivative couplings. The present work determines the accuracy of H(d) for describing phenol photodissociation. Additionally, we demonstrate that a modest energetic shift of two diabats yields a quantifiably more accurate H(d) compared with experimental energetics. The analysis shows that in favorable circumstances it is possible to use single point energies obtained from the most reliable electronic structure methods available, including methods for which the energy gradients and derivative couplings are not available, to improve the quality of a global representation of several coupled potential energy surfaces. Our data suggest an alternative interpretation of kinetic energy release measurements near λphot ∼ 248 nm. PMID:27036453
NASA Astrophysics Data System (ADS)
Zhu, Xiaolei; Malbon, Christopher L.; Yarkony, David R.
2016-03-01
In a recent work we constructed a quasi-diabatic representation, Hd, of the 1, 2, 31A adiabatic states of phenol from high level multireference single and double excitation configuration interaction electronic structure data, energies, energy gradients, and derivative couplings. That Hd accurately describes surface minima, saddle points, and also regions of strong nonadiabatic interactions, reproducing the locus of conical intersection seams and the coordinate dependence of the derivative couplings. The present work determines the accuracy of Hd for describing phenol photodissociation. Additionally, we demonstrate that a modest energetic shift of two diabats yields a quantifiably more accurate Hd compared with experimental energetics. The analysis shows that in favorable circumstances it is possible to use single point energies obtained from the most reliable electronic structure methods available, including methods for which the energy gradients and derivative couplings are not available, to improve the quality of a global representation of several coupled potential energy surfaces. Our data suggest an alternative interpretation of kinetic energy release measurements near λphot ˜ 248 nm.
Adiabatic Hyperspherical Analysis of Realistic Nuclear Potentials
NASA Astrophysics Data System (ADS)
Daily, K. M.; Kievsky, Alejandro; Greene, Chris H.
2015-12-01
Using the hyperspherical adiabatic method with the realistic nuclear potentials Argonne V14, Argonne V18, and Argonne V18 with the Urbana IX three-body potential, we calculate the adiabatic potentials and the triton bound state energies. We find that a discrete variable representation with the slow variable discretization method along the hyperradial degree of freedom results in energies consistent with the literature. However, using a Laguerre basis results in missing energy, even when extrapolated to an infinite number of basis functions and channels. We do not include the isospin T = 3/2 contribution in our analysis.
Adiabatic cooling of antiprotons.
Gabrielse, G; Kolthammer, W S; McConnell, R; Richerme, P; Kalra, R; Novitski, E; Grzonka, D; Oelert, W; Sefzick, T; Zielinski, M; Fitzakerley, D; George, M C; Hessels, E A; Storry, C H; Weel, M; Müllers, A; Walz, J
2011-02-18
Adiabatic cooling is shown to be a simple and effective method to cool many charged particles in a trap to very low temperatures. Up to 3×10(6) p are cooled to 3.5 K-10(3) times more cold p and a 3 times lower p temperature than previously reported. A second cooling method cools p plasmas via the synchrotron radiation of embedded e(-) (with many fewer e(-) than p in preparation for adiabatic cooling. No p are lost during either process-a significant advantage for rare particles. PMID:21405511
Adiabatic Cooling of Antiprotons
Gabrielse, G.; Kolthammer, W. S.; McConnell, R.; Richerme, P.; Kalra, R.; Novitski, E.; Oelert, W.; Grzonka, D.; Sefzick, T.; Zielinski, M.; Fitzakerley, D.; George, M. C.; Hessels, E. A.; Storry, C. H.; Weel, M.; Muellers, A.; Walz, J.
2011-02-18
Adiabatic cooling is shown to be a simple and effective method to cool many charged particles in a trap to very low temperatures. Up to 3x10{sup 6} p are cooled to 3.5 K--10{sup 3} times more cold p and a 3 times lower p temperature than previously reported. A second cooling method cools p plasmas via the synchrotron radiation of embedded e{sup -} (with many fewer e{sup -} than p) in preparation for adiabatic cooling. No p are lost during either process--a significant advantage for rare particles.
Adiabatically implementing quantum gates
Sun, Jie; Lu, Songfeng Liu, Fang
2014-06-14
We show that, through the approach of quantum adiabatic evolution, all of the usual quantum gates can be implemented efficiently, yielding running time of order O(1). This may be considered as a useful alternative to the standard quantum computing approach, which involves quantum gates transforming quantum states during the computing process.
Entanglement and adiabatic quantum computation
NASA Astrophysics Data System (ADS)
Ahrensmeier, D.
2006-06-01
Adiabatic quantum computation provides an alternative approach to quantum computation using a time-dependent Hamiltonian. The time evolution of entanglement during the adiabatic quantum search algorithm is studied, and its relevance as a resource is discussed.
Dupuy, Nicolas; Bouaouli, Samira; Mauri, Francesco Casula, Michele; Sorella, Sandro
2015-06-07
We study the ionization energy, electron affinity, and the π → π{sup ∗} ({sup 1}L{sub a}) excitation energy of the anthracene molecule, by means of variational quantum Monte Carlo (QMC) methods based on a Jastrow correlated antisymmetrized geminal power (JAGP) wave function, developed on molecular orbitals (MOs). The MO-based JAGP ansatz allows one to rigorously treat electron transitions, such as the HOMO → LUMO one, which underlies the {sup 1}L{sub a} excited state. We present a QMC optimization scheme able to preserve the rank of the antisymmetrized geminal power matrix, thanks to a constrained minimization with projectors built upon symmetry selected MOs. We show that this approach leads to stable energy minimization and geometry relaxation of both ground and excited states, performed consistently within the correlated QMC framework. Geometry optimization of excited states is needed to make a reliable and direct comparison with experimental adiabatic excitation energies. This is particularly important in π-conjugated and polycyclic aromatic hydrocarbons, where there is a strong interplay between low-lying energy excitations and structural modifications, playing a functional role in many photochemical processes. Anthracene is an ideal benchmark to test these effects. Its geometry relaxation energies upon electron excitation are of up to 0.3 eV in the neutral {sup 1}L{sub a} excited state, while they are of the order of 0.1 eV in electron addition and removal processes. Significant modifications of the ground state bond length alternation are revealed in the QMC excited state geometry optimizations. Our QMC study yields benchmark results for both geometries and energies, with values below chemical accuracy if compared to experiments, once zero point energy effects are taken into account.
Dupuy, Nicolas; Bouaouli, Samira; Mauri, Francesco; Sorella, Sandro; Casula, Michele
2015-06-01
We study the ionization energy, electron affinity, and the π → π(∗) ((1)La) excitation energy of the anthracene molecule, by means of variational quantum Monte Carlo (QMC) methods based on a Jastrow correlated antisymmetrized geminal power (JAGP) wave function, developed on molecular orbitals (MOs). The MO-based JAGP ansatz allows one to rigorously treat electron transitions, such as the HOMO → LUMO one, which underlies the (1)La excited state. We present a QMC optimization scheme able to preserve the rank of the antisymmetrized geminal power matrix, thanks to a constrained minimization with projectors built upon symmetry selected MOs. We show that this approach leads to stable energy minimization and geometry relaxation of both ground and excited states, performed consistently within the correlated QMC framework. Geometry optimization of excited states is needed to make a reliable and direct comparison with experimental adiabatic excitation energies. This is particularly important in π-conjugated and polycyclic aromatic hydrocarbons, where there is a strong interplay between low-lying energy excitations and structural modifications, playing a functional role in many photochemical processes. Anthracene is an ideal benchmark to test these effects. Its geometry relaxation energies upon electron excitation are of up to 0.3 eV in the neutral (1)La excited state, while they are of the order of 0.1 eV in electron addition and removal processes. Significant modifications of the ground state bond length alternation are revealed in the QMC excited state geometry optimizations. Our QMC study yields benchmark results for both geometries and energies, with values below chemical accuracy if compared to experiments, once zero point energy effects are taken into account. PMID:26049481
Geometry of an adiabatic passage at a level crossing
Cholascinski, Mateusz
2005-06-15
We discuss adiabatic quantum phenomena at a level crossing. Given a path in the parameter space which passes through a degeneracy point, we find a criterion which determines whether the adiabaticity condition can be satisfied. For paths that can be traversed adiabatically we also derive a differential equation which specifies the time dependence of the system parameters, for which transitions between distinct energy levels can be neglected. We also generalize the well-known geometric connections to the case of adiabatic paths containing arbitrarily many level-crossing points and degenerate levels.
Accurate adiabatic correction in the hydrogen molecule
Pachucki, Krzysztof; Komasa, Jacek
2014-12-14
A new formalism for the accurate treatment of adiabatic effects in the hydrogen molecule is presented, in which the electronic wave function is expanded in the James-Coolidge basis functions. Systematic increase in the size of the basis set permits estimation of the accuracy. Numerical results for the adiabatic correction to the Born-Oppenheimer interaction energy reveal a relative precision of 10{sup −12} at an arbitrary internuclear distance. Such calculations have been performed for 88 internuclear distances in the range of 0 < R ⩽ 12 bohrs to construct the adiabatic correction potential and to solve the nuclear Schrödinger equation. Finally, the adiabatic correction to the dissociation energies of all rovibrational levels in H{sub 2}, HD, HT, D{sub 2}, DT, and T{sub 2} has been determined. For the ground state of H{sub 2} the estimated precision is 3 × 10{sup −7} cm{sup −1}, which is almost three orders of magnitude higher than that of the best previous result. The achieved accuracy removes the adiabatic contribution from the overall error budget of the present day theoretical predictions for the rovibrational levels.
Accurate adiabatic correction in the hydrogen molecule
NASA Astrophysics Data System (ADS)
Pachucki, Krzysztof; Komasa, Jacek
2014-12-01
A new formalism for the accurate treatment of adiabatic effects in the hydrogen molecule is presented, in which the electronic wave function is expanded in the James-Coolidge basis functions. Systematic increase in the size of the basis set permits estimation of the accuracy. Numerical results for the adiabatic correction to the Born-Oppenheimer interaction energy reveal a relative precision of 10-12 at an arbitrary internuclear distance. Such calculations have been performed for 88 internuclear distances in the range of 0 < R ⩽ 12 bohrs to construct the adiabatic correction potential and to solve the nuclear Schrödinger equation. Finally, the adiabatic correction to the dissociation energies of all rovibrational levels in H2, HD, HT, D2, DT, and T2 has been determined. For the ground state of H2 the estimated precision is 3 × 10-7 cm-1, which is almost three orders of magnitude higher than that of the best previous result. The achieved accuracy removes the adiabatic contribution from the overall error budget of the present day theoretical predictions for the rovibrational levels.
Graph isomorphism and adiabatic quantum computing
NASA Astrophysics Data System (ADS)
Gaitan, Frank; Clark, Lane
2014-02-01
In the graph isomorphism (GI) problem two N-vertex graphs G and G' are given and the task is to determine whether there exists a permutation of the vertices of G that preserves adjacency and transforms G →G'. If yes, then G and G' are said to be isomorphic; otherwise they are nonisomorphic. The GI problem is an important problem in computer science and is thought to be of comparable difficulty to integer factorization. In this paper we present a quantum algorithm that solves arbitrary instances of GI and which also provides an approach to determining all automorphisms of a given graph. We show how the GI problem can be converted to a combinatorial optimization problem that can be solved using adiabatic quantum evolution. We numerically simulate the algorithm's quantum dynamics and show that it correctly (i) distinguishes nonisomorphic graphs; (ii) recognizes isomorphic graphs and determines the permutation(s) that connect them; and (iii) finds the automorphism group of a given graph G. We then discuss the GI quantum algorithm's experimental implementation, and close by showing how it can be leveraged to give a quantum algorithm that solves arbitrary instances of the NP-complete subgraph isomorphism problem. The computational complexity of an adiabatic quantum algorithm is largely determined by the minimum energy gap Δ (N) separating the ground and first-excited states in the limit of large problem size N ≫1. Calculating Δ (N) in this limit is a fundamental open problem in adiabatic quantum computing, and so it is not possible to determine the computational complexity of adiabatic quantum algorithms in general, nor consequently, of the specific adiabatic quantum algorithms presented here. Adiabatic quantum computing has been shown to be equivalent to the circuit model of quantum computing, and so development of adiabatic quantum algorithms continues to be of great interest.
NASA Astrophysics Data System (ADS)
Yonehara, Takehiro; Takatsuka, Kazuo
2012-12-01
We develop a theory and the method of its application for chemical dynamics in systems, in which the adiabatic potential energy hyper-surfaces (PES) are densely quasi-degenerate to each other in a wide range of molecular geometry. Such adiabatic electronic states tend to couple each other through strong nonadiabatic interactions. Technically, therefore, it is often extremely hard to accurately single out the individual PES in those systems. Moreover, due to the mutual nonadiabatic couplings that may spread wide in space and due to the energy-time uncertainty relation, the notion of the isolated and well-defined potential energy surface should lose the sense. On the other hand, such dense electronic states should offer a very interesting molecular field in which chemical reactions to proceed in characteristic manners. However, to treat these systems, the standard theoretical framework of chemical reaction dynamics, which starts from the Born-Oppenheimer approximation and ends up with quantum nuclear wavepacket dynamics, is not very useful. We here explore this problem with our developed nonadiabatic electron wavepacket theory, which we call the phase-space averaging and natural branching (PSANB) method [T. Yonehara and K. Takatsuka, J. Chem. Phys. 129, 134109 (2008)], 10.1063/1.2987302, or branching-path representation, in which the packets are propagated in time along the non-Born-Oppenheimer branching paths. In this paper, after outlining the basic theory, we examine using a one-dimensional model how well the PSANB method works with such densely quasi-degenerate nonadiabatic systems. To do so, we compare the performance of PSANB with the full quantum mechanical results and those given by the fewest switches surface hopping (FSSH) method, which is known to be one of the most reliable and flexible methods to date. It turns out that the PSANB electron wavepacket approach actually yields very good results with far fewer initial sampling paths. Then we apply the
Borovkov, V I; Beregovaya, I V; Shchegoleva, L N; Potashov, P A; Bagryansky, V A; Molin, Y N
2012-09-14
Paramagnetic spin-lattice relaxation (SLR) in radical cations (RCs) of the cycloalkane series in liquid solution was studied and analyzed from the point of view of the correlation between the relaxation rate and the structure of the adiabatic potential energy surface (PES) of the RCs. SLR rates in the RCs formed in x-ray irradiated n-hexane solutions of the cycloalkanes studied were measured with the method of time-resolved magnetic field effect in the recombination fluorescence of spin-correlated radical ion pairs. Temperature and, for some cycloalkanes, magnetic field dependences of the relaxation rate were determined. It was found that the conventional Redfield theory of the paramagnetic relaxation as applied to the results on cyclohexane RC, gave a value of about 0.2 ps for the correlation time of the perturbation together with an unrealistically high value of 0.1 T in field units for the matrix element of the relaxation transition. The PES structure was obtained with the DFT quantum-chemical calculations. It was found that for all of the cycloalkanes RCs considered, including low symmetric alkyl-substituted ones, the adiabatic PESes were surfaces of pseudorotation due to avoided crossing. In the RCs studied, a correlation between the SLR rate and the calculated barrier height to the pseudorotation was revealed. For RCs with a higher relaxation rate, the apparent activation energies for the SLR were similar to the calculated heights of the barrier. To rationalize the data obtained it was assumed that the vibronic states degeneracy, which is specific for Jahn-Teller active cyclohexane RC, was approximately kept in the RCs of substituted cycloalkanes for the vibronic states with the energies above and close to the barrier height to the pseudorotation. It was proposed that the effective spin-lattice relaxation in a radical with nearly degenerate low-lying vibronic states originated from stochastic crossings of the vibronic levels that occur due to fluctuations of
Extensive Adiabatic Invariants for Nonlinear Chains
NASA Astrophysics Data System (ADS)
Giorgilli, Antonio; Paleari, Simone; Penati, Tiziano
2012-09-01
We look for extensive adiabatic invariants in nonlinear chains in the thermodynamic limit. Considering the quadratic part of the Klein-Gordon Hamiltonian, by a linear change of variables we transform it into a sum of two parts in involution. At variance with the usual method of introducing normal modes, our constructive procedure allows us to exploit the complete resonance, while keeping the extensive nature of the system. Next we construct a nonlinear approximation of an extensive adiabatic invariant for a perturbation of the discrete nonlinear Schrödinger model. The fluctuations of this quantity are controlled via Gibbs measure estimates independent of the system size, for a large set of initial data at low specific energy. Finally, by numerical calculations we show that our adiabatic invariant is well conserved for times much longer than predicted by our first order theory, with fluctuation much smaller than expected according to standard statistical estimates.
Schio, Luca; Alagia, Michele; Dias, Antonio A; Falcinelli, Stefano; Zhaunerchyk, Vitali; Lee, Edmond P F; Mok, Daniel K W; Dyke, John M; Stranges, Stefano
2016-07-14
In this work, hydrogen peroxide has been studied with threshold photoelectron (TPE) spectroscopy and photoelectron (PE) spectroscopy. The TPE spectrum has been recorded in the 10.0-21.0 eV ionization energy region, and the PE spectrum has been recorded at 21.22 eV photon energy. Five bands have been observed which have been assigned on the basis of UCCSD(T)-F12/VQZ-F12 and IP-EOM CCSD calculations. Vibrational structure has only been resolved in the TPE spectrum of the first band, associated with the X̃(2)Bg H2O2(+) ← X̃(1)A H2O2 ionization, on its low energy side. This structure is assigned with the help of harmonic Franck-Condon factor calculations that use the UCCSD(T)-F12a/VQZ-F12 computed adiabatic ionization energy (AIE), and UCCSD(T)-F12a/VQZ-F12 computed equilibrium geometric parameters and harmonic vibrational frequencies for the H2O2 X̃(1)A state and the H2O2(+) X̃(2)Bg state. These calculations show that the main vibrational structure on the leading edge of the first TPE band is in the O-O stretching mode (ω3) and the HOOH deformation mode (ω4), and comparison of the simulated spectrum to the experimental spectrum gives the first AIE of H2O2 as (10.685 ± 0.005) eV and ω4 = (850 ± 30) and ω3 = (1340 ± 30) cm(-1) in the X̃(2)Bg state of H2O2(+). Contributions from ionization of vibrationally excited levels in the torsion mode have been identified in the TPE spectrum of the first band and the need for a vibrationally resolved TPE spectrum from vibrationally cooled molecules, as well as higher level Franck-Condon factors than performed in this work, is emphasized. PMID:27045948
Regnier, D.; Dubray, N.; Schunck, N.; Verriere, M.
2016-05-13
Here, accurate knowledge of fission fragment yields is an essential ingredient of numerous applications ranging from the formation of elements in the r process to fuel cycle optimization for nuclear energy. The need for a predictive theory applicable where no data are available, together with the variety of potential applications, is an incentive to develop a fully microscopic approach to fission dynamics.
Bazzani, A.; Turchetti, G.; Benedetti, C.; Rambaldi, S.; Servizi, G.
2005-06-08
In a high intensity circular accelerator the synchrotron dynamics introduces a slow modulation in the betatronic tune due to the space-charge tune depression. When the transverse motion is non-linear due to the presence of multipolar effects, resonance islands move in the phase space and change their amplitude. This effect introduces the trapping and detrapping phenomenon and a slow diffusion in the phase space. We apply the neo-adiabatic theory to describe this diffusion mechanism that can contribute to halo formation.
Shortcut to adiabatic gate teleportation
NASA Astrophysics Data System (ADS)
Santos, Alan C.; Silva, Raphael D.; Sarandy, Marcelo S.
2016-01-01
We introduce a shortcut to the adiabatic gate teleportation model of quantum computation. More specifically, we determine fast local counterdiabatic Hamiltonians able to implement teleportation as a universal computational primitive. In this scenario, we provide the counterdiabatic driving for arbitrary n -qubit gates, which allows to achieve universality through a variety of gate sets. Remarkably, our approach maps the superadiabatic Hamiltonian HSA for an arbitrary n -qubit gate teleportation into the implementation of a rotated superadiabatic dynamics of an n -qubit state teleportation. This result is rather general, with the speed of the evolution only dictated by the quantum speed limit. In particular, we analyze the energetic cost for different Hamiltonian interpolations in the context of the energy-time complementarity.
Multisurface Adiabatic Reactive Molecular Dynamics.
Nagy, Tibor; Yosa Reyes, Juvenal; Meuwly, Markus
2014-04-01
Adiabatic reactive molecular dynamics (ARMD) simulation method is a surface-crossing algorithm for modeling chemical reactions in classical molecular dynamics simulations using empirical force fields. As the ARMD Hamiltonian is time dependent during crossing, it allows only approximate energy conservation. In the current work, the range of applicability of conventional ARMD is explored, and a new multisurface ARMD (MS-ARMD) method is presented, implemented in CHARMM and applied to the vibrationally induced photodissociation of sulfuric acid (H2SO4) in the gas phase. For this, an accurate global potential energy surface (PES) involving 12 H2SO4 and 4 H2O + SO3 force fields fitted to MP2/6-311G++(2d,2p) reference energies is employed. The MS-ARMD simulations conserve total energy and feature both intramolecular H-transfer reactions and water elimination. An analytical treatment of the dynamics in the crossing region finds that conventional ARMD can approximately conserve total energy for limiting cases. In one of them, the reduced mass of the system is large, which often occurs for simulations of solvated biomolecular systems. On the other hand, MS-ARMD is a general approach for modeling chemical reactions including gas-phase, homogeneous, heterogeneous, and enzymatic catalytic reactions while conserving total energy in atomistic simulations. PMID:26580356
Adiabatic potential-energy curves of long-range Rydberg molecules: Two-electron R -matrix approach
NASA Astrophysics Data System (ADS)
Tarana, Michal; Čurík, Roman
2016-01-01
We introduce a computational method developed for study of long-range molecular Rydberg states of such systems that can be approximated by two electrons in a model potential of the atomic cores. Only diatomic molecules are considered. The method is based on a two-electron R -matrix approach inside a sphere centered on one of the atoms. The wave function is then connected to a Coulomb region outside the sphere via a multichannel version of the Coulomb Green's function. This approach is put into a test by its application to a study of Rydberg states of the hydrogen molecule for internuclear distances R from 20 to 400 bohrs and energies corresponding to n from 3 to 22. The results are compared with previous quantum chemical calculations (lower quantum numbers n ) and computations based on contact-potential models (higher quantum numbers n ).
Adiabat-shaping in indirect drive inertial confinement fusion
NASA Astrophysics Data System (ADS)
Baker, K. L.; Robey, H. F.; Milovich, J. L.; Jones, O. S.; Smalyuk, V. A.; Casey, D. T.; MacPhee, A. G.; Pak, A.; Celliers, P. M.; Clark, D. S.; Landen, O. L.; Peterson, J. L.; Berzak-Hopkins, L. F.; Weber, C. R.; Haan, S. W.; Döppner, T. D.; Dixit, S.; Giraldez, E.; Hamza, A. V.; Jancaitis, K. S.; Kroll, J. J.; Lafortune, K. N.; MacGowan, B. J.; Moody, J. D.; Nikroo, A.; Widmayer, C. C.
2015-05-01
Adiabat-shaping techniques were investigated in indirect drive inertial confinement fusion experiments on the National Ignition Facility as a means to improve implosion stability, while still maintaining a low adiabat in the fuel. Adiabat-shaping was accomplished in these indirect drive experiments by altering the ratio of the picket and trough energies in the laser pulse shape, thus driving a decaying first shock in the ablator. This decaying first shock is designed to place the ablation front on a high adiabat while keeping the fuel on a low adiabat. These experiments were conducted using the keyhole experimental platform for both three and four shock laser pulses. This platform enabled direct measurement of the shock velocities driven in the glow-discharge polymer capsule and in the liquid deuterium, the surrogate fuel for a DT ignition target. The measured shock velocities and radiation drive histories are compared to previous three and four shock laser pulses. This comparison indicates that in the case of adiabat shaping the ablation front initially drives a high shock velocity, and therefore, a high shock pressure and adiabat. The shock then decays as it travels through the ablator to pressures similar to the original low-adiabat pulses when it reaches the fuel. This approach takes advantage of initial high ablation velocity, which favors stability, and high-compression, which favors high stagnation pressures.
Adiabat-shaping in indirect drive inertial confinement fusion
Baker, K. L.; Robey, H. F.; Milovich, J. L.; Jones, O. S.; Smalyuk, V. A.; Casey, D. T.; MacPhee, A. G.; Pak, A.; Celliers, P. M.; Clark, D. S.; Landen, O. L.; Peterson, J. L.; Berzak-Hopkins, L. F.; Weber, C. R.; Haan, S. W.; Döppner, T. D.; Dixit, S.; Hamza, A. V.; Jancaitis, K. S.; Kroll, J. J.; and others
2015-05-15
Adiabat-shaping techniques were investigated in indirect drive inertial confinement fusion experiments on the National Ignition Facility as a means to improve implosion stability, while still maintaining a low adiabat in the fuel. Adiabat-shaping was accomplished in these indirect drive experiments by altering the ratio of the picket and trough energies in the laser pulse shape, thus driving a decaying first shock in the ablator. This decaying first shock is designed to place the ablation front on a high adiabat while keeping the fuel on a low adiabat. These experiments were conducted using the keyhole experimental platform for both three and four shock laser pulses. This platform enabled direct measurement of the shock velocities driven in the glow-discharge polymer capsule and in the liquid deuterium, the surrogate fuel for a DT ignition target. The measured shock velocities and radiation drive histories are compared to previous three and four shock laser pulses. This comparison indicates that in the case of adiabat shaping the ablation front initially drives a high shock velocity, and therefore, a high shock pressure and adiabat. The shock then decays as it travels through the ablator to pressures similar to the original low-adiabat pulses when it reaches the fuel. This approach takes advantage of initial high ablation velocity, which favors stability, and high-compression, which favors high stagnation pressures.
NASA Astrophysics Data System (ADS)
Osad'ko, I. S.; Shchukina, A. L.
2012-06-01
The influence of triplet levels on Förster resonance energy transfer via singlet levels in donor-acceptor (D-A) pairs is studied. Four types of D-A pair are considered: (i) two-level donor and two-level acceptor, (ii) three-level donor and two-level acceptor, (iii) two-level donor and three-level acceptor, and (iv) three-level donor and three-level acceptor. If singlet-triplet transitions in a three-level acceptor molecule are ineffective, the energy transfer efficiency E=IA/(IA+ID), where ID and IA are the average intensities of donor and acceptor fluorescence, can be described by the simple theoretical equation E(F)=FTD/(1+FTD). Here F is the rate of energy transfer, and TD is the donor fluorescence lifetime. In accordance with the last equation, 100% of the donor electronic energy can be transferred to an acceptor molecule at FTD≫1. However, if singlet-triplet transitions in a three-level acceptor molecule are effective, the energy transfer efficiency is described by another theoretical equation, E(F)=F¯(F)TD/[1+F¯(F)TD]. Here F¯(F) is a function of F depending on singlet-triplet transitions in both donor and acceptor molecules. Expressions for the functions F¯(F) are derived. In this case the energy transfer efficiency will be far from 100% even at FTD≫1. The character of the intensity fluctuations of donor and acceptor fluorescence indicates which of the two equations for E(F) should be used to find the value of the rate F. Therefore, random time instants of photon emission in both donor and acceptor fluorescence are calculated by the Monte Carlo method for all four types of D-A pair. Theoretical expressions for start-stop correlators (waiting time distributions) in donor and acceptor fluorescence are derived. The probabilities wND(t) and wNA(t) of finding N photons of donor and acceptor fluorescence in the time interval t are calculated for various values of the energy transfer rate F and for all four types of D-A pair. Comparison of the calculated D
Geometry of the Adiabatic Theorem
ERIC Educational Resources Information Center
Lobo, Augusto Cesar; Ribeiro, Rafael Antunes; Ribeiro, Clyffe de Assis; Dieguez, Pedro Ruas
2012-01-01
We present a simple and pedagogical derivation of the quantum adiabatic theorem for two-level systems (a single qubit) based on geometrical structures of quantum mechanics developed by Anandan and Aharonov, among others. We have chosen to use only the minimum geometric structure needed for the understanding of the adiabatic theorem for this case.…
Experimental Energy Levels and Partition Function of the 12C2 Molecule
NASA Astrophysics Data System (ADS)
Furtenbacher, Tibor; Szabó, István; Császár, Attila G.; Bernath, Peter F.; Yurchenko, Sergei N.; Tennyson, Jonathan
2016-06-01
The carbon dimer, the 12C2 molecule, is ubiquitous in astronomical environments. Experimental-quality rovibronic energy levels are reported for 12C2, based on rovibronic transitions measured for and among its singlet, triplet, and quintet electronic states, reported in 42 publications. The determination utilizes the Measured Active Rotational-Vibrational Energy Levels (MARVEL) technique. The 23,343 transitions measured experimentally and validated within this study determine 5699 rovibronic energy levels, 1325, 4309, and 65 levels for the singlet, triplet, and quintet states investigated, respectively. The MARVEL analysis provides rovibronic energies for six singlet, six triplet, and two quintet electronic states. For example, the lowest measurable energy level of the {{a}}{}3{{{\\Pi }}}{{u}} state, corresponding to the J = 2 total angular momentum quantum number and the F 1 spin-multiplet component, is 603.817(5) cm‑1. This well-determined energy difference should facilitate observations of singlet–triplet intercombination lines, which are thought to occur in the interstellar medium and comets. The large number of highly accurate and clearly labeled transitions that can be derived by combining MARVEL energy levels with computed temperature-dependent intensities should help a number of astrophysical observations as well as corresponding laboratory measurements. The experimental rovibronic energy levels, augmented, where needed, with ab initio variational ones based on empirically adjusted and spin–orbit coupled potential energy curves obtained using the Duo code, are used to obtain a highly accurate partition function, and related thermodynamic data, for 12C2 up to 4000 K.
The dynamic instability of adiabatic blast waves
NASA Technical Reports Server (NTRS)
Ryu, Dongsu; Vishniac, Ethan T.
1991-01-01
Adiabatic blastwaves, which have a total energy injected from the center E varies as t(sup q) and propagate through a preshock medium with a density rho(sub E) varies as r(sup -omega) are described by a family of similarity solutions. Previous work has shown that adiabatic blastwaves with increasing or constant postshock entropy behind the shock front are susceptible to an oscillatory instability, caused by the difference between the nature of the forces on the two sides of the dense shell behind the shock front. This instability sets in if the dense postshock layer is sufficiently thin. The stability of adiabatic blastwaves with a decreasing postshock entropy is considered. Such blastwaves, if they are decelerating, always have a region behind the shock front which is subject to convection. Some accelerating blastwaves also have such region, depending on the values of q, omega, and gamma where gamma is the adiabatic index. However, since the shock interface stabilizes dynamically induced perturbations, blastwaves become convectively unstable only if the convective zone is localized around the origin or a contact discontinuity far from the shock front. On the other hand, the contact discontinuity of accelerating blastwaves is subject to a strong Rayleigh-Taylor instability. The frequency spectra of the nonradial, normal modes of adiabatic blastwaves have been calculated. The results have been applied to the shocks propagating through supernovae envelopes. It is shown that the metal/He and He/H interfaces are strongly unstable against the Rayleigh-Taylor instability. This instability will induce mixing in supernovae envelopes. In addition the implications of this work for the evolution of planetary nebulae is discussed.
The dynamic instability of adiabatic blast waves
NASA Astrophysics Data System (ADS)
Ryu, Dongsu; Vishniac, Ethan T.
1991-02-01
Adiabatic blastwaves, which have a total energy injected from the center E varies as tq and propagate through a preshock medium with a density rhoE varies as r-omega are described by a family of similarity solutions. Previous work has shown that adiabatic blastwaves with increasing or constant postshock entropy behind the shock front are susceptible to an oscillatory instability, caused by the difference between the nature of the forces on the two sides of the dense shell behind the shock front. This instability sets in if the dense postshock layer is sufficiently thin. The stability of adiabatic blastwaves with a decreasing postshock entropy is considered. Such blastwaves, if they are decelerating, always have a region behind the shock front which is subject to convection. Some accelerating blastwaves also have such region, depending on the values of q, omega, and gamma where gamma is the adiabatic index. However, since the shock interface stabilizes dynamically induced perturbations, blastwaves become convectively unstable only if the convective zone is localized around the origin or a contact discontinuity far from the shock front. On the other hand, the contact discontinuity of accelerating blastwaves is subject to a strong Rayleigh-Taylor instability. The frequency spectra of the nonradial, normal modes of adiabatic blastwaves have been calculated. The results have been applied to the shocks propagating through supernovae envelopes. It is shown that the metal/He and He/H interfaces are strongly unstable against the Rayleigh-Taylor instability. This instability will induce mixing in supernovae envelopes. In addition the implications of this work for the evolution of planetary nebulae is discussed.
The dynamic instability of adiabatic blastwaves
NASA Astrophysics Data System (ADS)
Ryu, Dongsu; Vishniac, Ethan T.
1990-05-01
Adiabatic blastwaves, which have a total energy injected from the center E varies as t(sup q) and propagate through a preshock medium with a density rho(sub E) varies as r(sup -omega) are described by a family of similarity solutions. Previous work has shown that adiabatic blastwaves with increasing or constant postshock entropy behind the shock front are susceptible to an oscillatory instability, caused by the difference between the nature of the forces on the two sides of the dense shell behind the shock front. This instability sets in if the dense postshock layer is sufficiently thin. The stability of adiabatic blastwaves with a decreasing postshock entropy is considered. Such blastwaves, if they are decelerating, always have a region behind the shock front which is subject to convection. Some accelerating blastwaves also have such region, depending on the values of q, omega, and gamma where gamma is the adiabatic index. However, since the shock interface stabilizes dynamically induced perturbations, blastwaves become convectively unstable only if the convective zone is localized around the origin or a contact discontinuity far from the shock front. On the other hand, the contact discontinuity of accelerating blastwaves is subject to a strong Rayleigh-Taylor instability. The frequency spectra of the nonradial, normal modes of adiabatic blastwaves have been calculated. The results have been applied to the shocks propagating through supernovae envelopes. It is shown that the metal/He and He/H interfaces are strongly unstable against the Rayleigh-Taylor instability. This instability will induce mixing in supernovae envelopes. In addition the implications of this work for the evolution of planetary nebulae is discussed.
Adiabatic Quantum Optimization for Associative Memory Recall
NASA Astrophysics Data System (ADS)
Seddiqi, Hadayat; Humble, Travis
2014-12-01
Hopfield networks are a variant of associative memory that recall patterns stored in the couplings of an Ising model. Stored memories are conventionally accessed as fixed points in the network dynamics that correspond to energetic minima of the spin state. We show that memories stored in a Hopfield network may also be recalled by energy minimization using adiabatic quantum optimization (AQO). Numerical simulations of the underlying quantum dynamics allow us to quantify AQO recall accuracy with respect to the number of stored memories and noise in the input key. We investigate AQO performance with respect to how memories are stored in the Ising model according to different learning rules. Our results demonstrate that AQO recall accuracy varies strongly with learning rule, a behavior that is attributed to differences in energy landscapes. Consequently, learning rules offer a family of methods for programming adiabatic quantum optimization that we expect to be useful for characterizing AQO performance.
Adiabatic quantum optimization for associative memory recall
Seddiqi, Hadayat; Humble, Travis S.
2014-12-22
Hopfield networks are a variant of associative memory that recall patterns stored in the couplings of an Ising model. Stored memories are conventionally accessed as fixed points in the network dynamics that correspond to energetic minima of the spin state. We show that memories stored in a Hopfield network may also be recalled by energy minimization using adiabatic quantum optimization (AQO). Numerical simulations of the underlying quantum dynamics allow us to quantify AQO recall accuracy with respect to the number of stored memories and noise in the input key. We investigate AQO performance with respect to how memories are storedmore » in the Ising model according to different learning rules. Our results demonstrate that AQO recall accuracy varies strongly with learning rule, a behavior that is attributed to differences in energy landscapes. Consequently, learning rules offer a family of methods for programming adiabatic quantum optimization that we expect to be useful for characterizing AQO performance.« less
Adiabatic quantum optimization for associative memory recall
Seddiqi, Hadayat; Humble, Travis S.
2014-12-22
Hopfield networks are a variant of associative memory that recall patterns stored in the couplings of an Ising model. Stored memories are conventionally accessed as fixed points in the network dynamics that correspond to energetic minima of the spin state. We show that memories stored in a Hopfield network may also be recalled by energy minimization using adiabatic quantum optimization (AQO). Numerical simulations of the underlying quantum dynamics allow us to quantify AQO recall accuracy with respect to the number of stored memories and noise in the input key. We investigate AQO performance with respect to how memories are stored in the Ising model according to different learning rules. Our results demonstrate that AQO recall accuracy varies strongly with learning rule, a behavior that is attributed to differences in energy landscapes. Consequently, learning rules offer a family of methods for programming adiabatic quantum optimization that we expect to be useful for characterizing AQO performance.
Complete population inversion of Bose particles by an adiabatic cycle
NASA Astrophysics Data System (ADS)
Tanaka, Atushi; Cheon, Taksu
2016-04-01
We show that an adiabatic cycle excites Bose particles confined in a one-dimensional box. During the adiabatic cycle, a wall described by a δ-shaped potential is applied and its strength and position are slowly varied. When the system is initially prepared in the ground state, namely, in the zero-temperature equilibrium state, the adiabatic cycle brings all Bosons into the first excited one-particle state, leaving the system in a nonequilibrium state. The absorbed energy during the cycle is proportional to the number of Bosons.
Computer Code For Turbocompounded Adiabatic Diesel Engine
NASA Technical Reports Server (NTRS)
Assanis, D. N.; Heywood, J. B.
1988-01-01
Computer simulation developed to study advantages of increased exhaust enthalpy in adiabatic turbocompounded diesel engine. Subsytems of conceptual engine include compressor, reciprocator, turbocharger turbine, compounded turbine, ducting, and heat exchangers. Focus of simulation of total system is to define transfers of mass and energy, including release and transfer of heat and transfer of work in each subsystem, and relationship among subsystems. Written in FORTRAN IV.
Necessary and sufficient condition for quantum adiabatic evolution by unitary control fields
NASA Astrophysics Data System (ADS)
Wang, Zhen-Yu; Plenio, Martin B.
2016-05-01
We decompose the quantum adiabatic evolution as the products of gauge invariant unitary operators and obtain the exact nonadiabatic correction in the adiabatic approximation. A necessary and sufficient condition that leads to adiabatic evolution with geometric phases is provided, and we determine that in the adiabatic evolution, while the eigenstates are slowly varying, the eigenenergies and degeneracy of the Hamiltonian can change rapidly. We exemplify this result by the example of the adiabatic evolution driven by parametrized pulse sequences. For driving fields that are rotating slowly with the same average energy and evolution path, fast modulation fields can have smaller nonadiabatic errors than obtained under the traditional approach with a constant amplitude.
NASA Astrophysics Data System (ADS)
Engel, D.; Klews, M.; Wunner, G.
2009-02-01
We have developed a new method for the fast computation of wavelengths and oscillator strengths for medium-Z atoms and ions, up to iron, at neutron star magnetic field strengths. The method is a parallelized Hartree-Fock approach in adiabatic approximation based on finite-element and B-spline techniques. It turns out that typically 15-20 finite elements are sufficient to calculate energies to within a relative accuracy of 10-5 in 4 or 5 iteration steps using B-splines of 6th order, with parallelization speed-ups of 20 on a 26-processor machine. Results have been obtained for the energies of the ground states and excited levels and for the transition strengths of astrophysically relevant atoms and ions in the range Z=2…26 in different ionization stages. Catalogue identifier: AECC_v1_0 Program summary URL:http://cpc.cs.qub.ac.uk/summaries/AECC_v1_0.html Program obtainable from: CPC Program Library, Queen's University, Belfast, N. Ireland Licensing provisions: Standard CPC licence, http://cpc.cs.qub.ac.uk/licence/licence.html No. of lines in distributed program, including test data, etc.: 3845 No. of bytes in distributed program, including test data, etc.: 27 989 Distribution format: tar.gz Programming language: MPI/Fortran 95 and Python Computer: Cluster of 1-26 HP Compaq dc5750 Operating system: Fedora 7 Has the code been vectorised or parallelized?: Yes RAM: 1 GByte Classification: 2.1 External routines: MPI/GFortran, LAPACK, PyLab/Matplotlib Nature of problem: Calculations of synthetic spectra [1] of strongly magnetized neutron stars are bedevilled by the lack of data for atoms in intense magnetic fields. While the behaviour of hydrogen and helium has been investigated in detail (see, e.g., [2]), complete and reliable data for heavier elements, in particular iron, are still missing. Since neutron stars are formed by the collapse of the iron cores of massive stars, it may be assumed that their atmospheres contain an iron plasma. Our objective is to fill the gap
NASA Astrophysics Data System (ADS)
Engel, D.; Klews, M.; Wunner, G.
2009-02-01
We have developed a new method for the fast computation of wavelengths and oscillator strengths for medium-Z atoms and ions, up to iron, at neutron star magnetic field strengths. The method is a parallelized Hartree-Fock approach in adiabatic approximation based on finite-element and B-spline techniques. It turns out that typically 15-20 finite elements are sufficient to calculate energies to within a relative accuracy of 10-5 in 4 or 5 iteration steps using B-splines of 6th order, with parallelization speed-ups of 20 on a 26-processor machine. Results have been obtained for the energies of the ground states and excited levels and for the transition strengths of astrophysically relevant atoms and ions in the range Z=2…26 in different ionization stages. Catalogue identifier: AECC_v1_0 Program summary URL:http://cpc.cs.qub.ac.uk/summaries/AECC_v1_0.html Program obtainable from: CPC Program Library, Queen's University, Belfast, N. Ireland Licensing provisions: Standard CPC licence, http://cpc.cs.qub.ac.uk/licence/licence.html No. of lines in distributed program, including test data, etc.: 3845 No. of bytes in distributed program, including test data, etc.: 27 989 Distribution format: tar.gz Programming language: MPI/Fortran 95 and Python Computer: Cluster of 1-26 HP Compaq dc5750 Operating system: Fedora 7 Has the code been vectorised or parallelized?: Yes RAM: 1 GByte Classification: 2.1 External routines: MPI/GFortran, LAPACK, PyLab/Matplotlib Nature of problem: Calculations of synthetic spectra [1] of strongly magnetized neutron stars are bedevilled by the lack of data for atoms in intense magnetic fields. While the behaviour of hydrogen and helium has been investigated in detail (see, e.g., [2]), complete and reliable data for heavier elements, in particular iron, are still missing. Since neutron stars are formed by the collapse of the iron cores of massive stars, it may be assumed that their atmospheres contain an iron plasma. Our objective is to fill the gap
NASA Astrophysics Data System (ADS)
Chuluunbaatar, O.; Gusev, A. A.; Abrashkevich, A. G.; Amaya-Tapia, A.; Kaschiev, M. S.; Larsen, S. Y.; Vinitsky, S. I.
2007-10-01
A FORTRAN 77 program is presented which calculates energy values, reaction matrix and corresponding radial wave functions in a coupled-channel approximation of the hyperspherical adiabatic approach. In this approach, a multi-dimensional Schrödinger equation is reduced to a system of the coupled second-order ordinary differential equations on the finite interval with homogeneous boundary conditions of the third type. The resulting system of radial equations which contains the potential matrix elements and first-derivative coupling terms is solved using high-order accuracy approximations of the finite-element method. As a test desk, the program is applied to the calculation of the energy values and reaction matrix for an exactly solvable 2D-model of three identical particles on a line with pair zero-range potentials. Program summaryProgram title: KANTBP Catalogue identifier: ADZH_v1_0 Program summary URL:http://cpc.cs.qub.ac.uk/summaries/ADZH_v1_0.html Program obtainable from: CPC Program Library, Queen's University, Belfast, N. Ireland Licensing provisions: Standard CPC licence, http://cpc.cs.qub.ac.uk/licence/licence.html No. of lines in distributed program, including test data, etc.: 4224 No. of bytes in distributed program, including test data, etc.: 31 232 Distribution format: tar.gz Programming language: FORTRAN 77 Computer: Intel Xeon EM64T, Alpha 21264A, AMD Athlon MP, Pentium IV Xeon, Opteron 248, Intel Pentium IV Operating system: OC Linux, Unix AIX 5.3, SunOS 5.8, Solaris, Windows XP RAM: depends on (a) the number of differential equations; (b) the number and order of finite-elements; (c) the number of hyperradial points; and (d) the number of eigensolutions required. Test run requires 30 MB Classification: 2.1, 2.4 External routines: GAULEG and GAUSSJ [W.H. Press, B.F. Flanery, S.A. Teukolsky, W.T. Vetterley, Numerical Recipes: The Art of Scientific Computing, Cambridge University Press, Cambridge, 1986] Nature of problem: In the hyperspherical adiabatic
Le, Hung M; Dinh, Thach S; Le, Hieu V
2011-10-13
The singlet-triplet transformation and molecular dissociation of ozone (O(3)) gas is investigated by performing quasi-classical molecular dynamics (MD) simulations on an ab initio potential energy surface (PES) with visible and near-infrared excitations. MP4(SDQ) level of theory with the 6-311g(2d,2p) basis set is executed for three different electronic spin states (singlet, triplet, and quintet). In order to simplify the potential energy function, an approximation is adopted by ignoring the spin-orbit coupling and allowing the molecule to switch favorably and instantaneously to the spin state that is more energetically stable (lowest in energy among the three spin states). This assumption has previously been utilized to study the SiO(2) system as reported by Agrawal et al. (J. Chem. Phys. 2006, 124 (13), 134306). The use of such assumption in this study probably makes the upper limits of computed rate coefficients the true rate coefficients. The global PES for ozone is constructed by fitting 5906 ab initio data points using a 60-neuron two-layer feed-forward neural network. The mean-absolute error and root-mean-squared error of this fit are 0.0446 eV (1.03 kcal/mol) and 0.0756 eV (1.74 kcal/mol), respectively, which reveal very good fitting accuracy. The parameter coefficients of the global PES are reported in this paper. In order to identify the spin state with high confidence, we propose the use of a pattern-recognition neural network, which is trained to predict the spin state of a given configuration (with a prediction accuracy being 95.6% on a set of testing data points). To enhance the prediction effectiveness, a buffer series of five points are validated to confirm the spin state during the MD process to gain better confidence. Quasi-classical MD simulations from 1.2 to 2.4 eV of total internal energy (including zero-point energy) result in rate coefficients of singlet-triplet transformation in the range of 0.027 ps(-1) to 1.21 ps(-1). Also, we find very
NASA Astrophysics Data System (ADS)
Chuluunbaatar, O.; Gusev, A. A.; Vinitsky, S. I.; Abrashkevich, A. G.
2008-11-01
A FORTRAN 77 program for calculating energy values, reaction matrix and corresponding radial wave functions in a coupled-channel approximation of the hyperspherical adiabatic approach is presented. In this approach, a multi-dimensional Schrödinger equation is reduced to a system of the coupled second-order ordinary differential equations on a finite interval with homogeneous boundary conditions: (i) the Dirichlet, Neumann and third type at the left and right boundary points for continuous spectrum problem, (ii) the Dirichlet and Neumann type conditions at left boundary point and Dirichlet, Neumann and third type at the right boundary point for the discrete spectrum problem. The resulting system of radial equations containing the potential matrix elements and first-derivative coupling terms is solved using high-order accuracy approximations of the finite element method. As a test desk, the program is applied to the calculation of the reaction matrix and radial wave functions for 3D-model of a hydrogen-like atom in a homogeneous magnetic field. This version extends the previous version 1.0 of the KANTBP program [O. Chuluunbaatar, A.A. Gusev, A.G. Abrashkevich, A. Amaya-Tapia, M.S. Kaschiev, S.Y. Larsen, S.I. Vinitsky, Comput. Phys. Commun. 177 (2007) 649-675]. Program summaryProgram title: KANTBP Catalogue identifier: ADZH_v2_0 Program summary URL:http://cpc.cs.qub.ac.uk/summaries/ADZH_v2_0.html Program obtainable from: CPC Program Library, Queen's University, Belfast, N. Ireland Licensing provisions: Standard CPC licence, http://cpc.cs.qub.ac.uk/licence/licence.html No. of lines in distributed program, including test data, etc.: 20 403 No. of bytes in distributed program, including test data, etc.: 147 563 Distribution format: tar.gz Programming language: FORTRAN 77 Computer: Intel Xeon EM64T, Alpha 21264A, AMD Athlon MP, Pentium IV Xeon, Opteron 248, Intel Pentium IV Operating system: OC Linux, Unix AIX 5.3, SunOS 5.8, Solaris, Windows XP RAM: This depends on the
Arbitrary qudit gates by adiabatic passage
NASA Astrophysics Data System (ADS)
Rousseaux, B.; Guérin, S.; Vitanov, N. V.
2013-03-01
We derive an adiabatic technique that implements the most general SU(d) transformation in a quantum system of d degenerate states, featuring a qudit. This technique is based on the factorization of the SU(d) transformation into d generalized quantum Householder reflections, each of which is implemented by a two-shot stimulated Raman adiabatic passage with appropriate static phases. The energy of the lasers needed to synthesize a single Householder reflection is shown to be remarkably constant as a function of d. This technique is directly applicable to a linear trapped ion system with d+1 ions. We implement the quantum Fourier transform numerically in a qudit with d=4 (defined as a quartit) as an example.
Measuring spin relaxation with standard pulse sequences in the singlet-triplet basis
NASA Astrophysics Data System (ADS)
Keevers, T. L.; McCamey, D. R.
2015-08-01
Pulsed electrically and optically-detected magnetic resonance are extremely sensitive to changes in the permutation symmetry of weakly-coupled spin pairs, and are well-suited for investigating devices with a small number of spins. However, the change in observable from conventional electron spin resonance modifies the results of standard inductively-detected pulse sequences which are routinely used to obtain phase coherence and lifetimes. Whilst these effects have been discussed for single-pulse experiments, their role in multi-pulse sequences is less clear. Here, we investigate this effect in Hahn echo and inversion-recovery sequences, and show a second set of narrower echoes are produced that distort measurement outcomes. We demonstrate that phase cycling is able to deconvolve the additional echo signals, allowing spin relaxation times to be reliably extracted.
Adiabaticity and spectral splits in collective neutrino transformations
Raffelt, Georg G.; Smirnov, Alexei Yu.
2007-12-15
Neutrinos streaming off a supernova core transform collectively by neutrino-neutrino interactions, leading to 'spectral splits' where an energy E{sub split} divides the transformed spectrum sharply into parts of almost pure but different flavors. We present a detailed description of the spectral-split phenomenon which is conceptually and quantitatively understood in an adiabatic treatment of neutrino-neutrino effects. Central to this theory is a self-consistency condition in the form of two sum rules (integrals over the neutrino spectra that must equal certain conserved quantities). We provide explicit analytic and numerical solutions for various neutrino spectra. We introduce the concept of the adiabatic reference frame and elaborate on the relative adiabatic evolution. Violating adiabaticity leads to the spectral split being 'washed out'. The sharpness of the split appears to be represented by a surprisingly universal function.
Adiabatic heating in impulsive solar flares
NASA Technical Reports Server (NTRS)
Maetzler, C.; Bai, T.; Crannell, C. J.; Frost, K. J.
1978-01-01
A study is made of adiabatic heating in two impulsive solar flares on the basis of dynamic X-ray spectra in the 28-254 keV range, H-alpha, microwave, and meter-wave radio observations. It is found that the X-ray spectra of the events are like those of thermal bremsstrahlung from single-temperature plasmas in the 10-60 keV range if photospheric albedo is taken into account. The temperature-emission correlation indicates adiabatic compression followed by adiabatic expansion and that the electron distribution remains isotropic. H-alpha data suggest compressive energy transfer. The projected areas and volumes of the flares are estimated assuming that X-ray and microwave emissions are produced in a single thermal plasma. Electron densities of about 10 to the 9th/cu cm are found for homogeneous, spherically symmetric sources. It is noted that the strong self-absorption of hot-plasma gyrosynchrotron radiation reveals low magnetic field strengths.
Low-energy excited states of divanadium: a matrix isolation and MRCI study.
Hübner, Olaf; Himmel, Hans-Jörg
2016-06-01
The ground and excited electronic states of the vanadium dimer (V2) have been studied using Ne matrix isolation experiments and quantum chemical calculations (multireference configuration interaction based on complete active space self-consistent orbitals). In the near infrared absorption spectrum, two vibrational progressions of a new electronic term with a large number of members have been observed with the origin at 1.08 eV and a fundamental vibrational quantum of 475 cm(-1). With the aid of calculations, it has been assigned to a (3)Πu electronic term. The calculations yield potential energy curves for a large number of singlet, triplet, and quintet electronic terms. PMID:27182729
Adiabatic evolution of plasma equilibrium
Grad, H.; Hu, P. N.; Stevens, D. C.
1975-01-01
A new theory of plasma equilibrium is introduced in which adiabatic constraints are specified. This leads to a mathematically nonstandard structure, as compared to the usual equilibrium theory, in which prescription of pressure and current profiles leads to an elliptic partial differential equation. Topologically complex configurations require further generalization of the concept of adiabaticity to allow irreversible mixing of plasma and magnetic flux among islands. Matching conditions across a boundary layer at the separatrix are obtained from appropriate conservation laws. Applications are made to configurations with planned islands (as in Doublet) and accidental islands (as in Tokamaks). Two-dimensional, axially symmetric, helically symmetric, and closed line equilibria are included. PMID:16578729
Bond selective chemistry beyond the adiabatic approximation
Butler, L.J.
1993-12-01
One of the most important challenges in chemistry is to develop predictive ability for the branching between energetically allowed chemical reaction pathways. Such predictive capability, coupled with a fundamental understanding of the important molecular interactions, is essential to the development and utilization of new fuels and the design of efficient combustion processes. Existing transition state and exact quantum theories successfully predict the branching between available product channels for systems in which each reaction coordinate can be adequately described by different paths along a single adiabatic potential energy surface. In particular, unimolecular dissociation following thermal, infrared multiphoton, or overtone excitation in the ground state yields a branching between energetically allowed product channels which can be successfully predicted by the application of statistical theories, i.e. the weakest bond breaks. (The predictions are particularly good for competing reactions in which when there is no saddle point along the reaction coordinates, as in simple bond fission reactions.) The predicted lack of bond selectivity results from the assumption of rapid internal vibrational energy redistribution and the implicit use of a single adiabatic Born-Oppenheimer potential energy surface for the reaction. However, the adiabatic approximation is not valid for the reaction of a wide variety of energetic materials and organic fuels; coupling between the electronic states of the reacting species play a a key role in determining the selectivity of the chemical reactions induced. The work described below investigated the central role played by coupling between electronic states in polyatomic molecules in determining the selective branching between energetically allowed fragmentation pathways in two key systems.
Adiabatic Mass Loss Model in Binary Stars
NASA Astrophysics Data System (ADS)
Ge, H. W.
2012-07-01
Rapid mass transfer process in the interacting binary systems is very complicated. It relates to two basic problems in the binary star evolution, i.e., the dynamically unstable Roche-lobe overflow and the common envelope evolution. Both of the problems are very important and difficult to be modeled. In this PhD thesis, we focus on the rapid mass loss process of the donor in interacting binary systems. The application to the criterion of dynamically unstable mass transfer and the common envelope evolution are also included. Our results based on the adiabatic mass loss model could be used to improve the binary evolution theory, the binary population synthetic method, and other related aspects. We build up the adiabatic mass loss model. In this model, two approximations are included. The first one is that the energy generation and heat flow through the stellar interior can be neglected, hence the restructuring is adiabatic. The second one is that he stellar interior remains in hydrostatic equilibrium. We model this response by constructing model sequences, beginning with a donor star filling its Roche lobe at an arbitrary point in its evolution, holding its specific entropy and composition profiles fixed. These approximations are validated by the comparison with the time-dependent binary mass transfer calculations and the polytropic model for low mass zero-age main-sequence stars. In the dynamical time scale mass transfer, the adiabatic response of the donor star drives it to expand beyond its Roche lobe, leading to runaway mass transfer and the formation of a common envelope with its companion star. For donor stars with surface convection zones of any significant depth, this runaway condition is encountered early in mass transfer, if at all; but for main sequence stars with radiative envelopes, it may be encountered after a prolonged phase of thermal time scale mass transfer, so-called delayed dynamical instability. We identify the critical binary mass ratio for the
[Bond selective chemistry beyond the adiabatic approximation
Butler, L.J.
1993-02-28
The adiabatic Born-Oppenheimer potential energy surface approximation is not valid for reaction of a wide variety of energetic materials and organic fuels; coupling between electronic states of reacting species plays a key role in determining the selectivity of the chemical reactions induced. This research program initially studies this coupling in (1) selective C-Br bond fission in 1,3- bromoiodopropane, (2) C-S:S-H bond fission branching in CH[sub 3]SH, and (3) competition between bond fission channels and H[sub 2] elimination in CH[sub 3]NH[sub 2].
NASA Astrophysics Data System (ADS)
Kłos, Jacek; Alexander, Millard H.; Kumar, Praveen; Poirier, Bill; Jiang, Bin; Guo, Hua
2016-05-01
We report new and more accurate adiabatic potential energy surfaces (PESs) for the ground X˜ 1A1 and electronically excited C˜ 1B2(21A') states of the SO2 molecule. Ab initio points are calculated using the explicitly correlated internally contracted multi-reference configuration interaction (icMRCI-F12) method. A second less accurate PES for the ground X ˜ state is also calculated using an explicitly correlated single-reference coupled-cluster method with single, double, and non-iterative triple excitations [CCSD(T)-F12]. With these new three-dimensional PESs, we determine energies of the vibrational bound states and compare these values to existing literature data and experiment.
Golibrzuch, Kai; Shirhatti, Pranav R.; Kandratsenka, Alexander; Wodtke, Alec M.; Bartels, Christof; Max Planck Institute for Biophysical Chemistry, Göttingen 37077 ; Rahinov, Igor; Auerbach, Daniel J.; Max Planck Institute for Biophysical Chemistry, Göttingen 37077; Department of Chemistry and Biochemistry, University of California Santa Barbara, Santa Barbara, California 93106
2014-01-28
We present a combined experimental and theoretical study of NO(v = 3 → 3, 2, 1) scattering from a Au(111) surface at incidence translational energies ranging from 0.1 to 1.2 eV. Experimentally, molecular beam–surface scattering is combined with vibrational overtone pumping and quantum-state selective detection of the recoiling molecules. Theoretically, we employ a recently developed first-principles approach, which employs an Independent Electron Surface Hopping (IESH) algorithm to model the nonadiabatic dynamics on a Newns-Anderson Hamiltonian derived from density functional theory. This approach has been successful when compared to previously reported NO/Au scattering data. The experiments presented here show that vibrational relaxation probabilities increase with incidence energy of translation. The theoretical simulations incorrectly predict high relaxation probabilities at low incidence translational energy. We show that this behavior originates from trajectories exhibiting multiple bounces at the surface, associated with deeper penetration and favored (N-down) molecular orientation, resulting in a higher average number of electronic hops and thus stronger vibrational relaxation. The experimentally observed narrow angular distributions suggest that mainly single-bounce collisions are important. Restricting the simulations by selecting only single-bounce trajectories improves agreement with experiment. The multiple bounce artifacts discovered in this work are also present in simulations employing electronic friction and even for electronically adiabatic simulations, meaning they are not a direct result of the IESH algorithm. This work demonstrates how even subtle errors in the adiabatic interaction potential, especially those that influence the interaction time of the molecule with the surface, can lead to an incorrect description of electronically nonadiabatic vibrational energy transfer in molecule-surface collisions.
Pressure Oscillations in Adiabatic Compression
ERIC Educational Resources Information Center
Stout, Roland
2011-01-01
After finding Moloney and McGarvey's modified adiabatic compression apparatus, I decided to insert this experiment into my physical chemistry laboratory at the last minute, replacing a problematic experiment. With insufficient time to build the apparatus, we placed a bottle between two thick textbooks and compressed it with a third textbook forced…
Adiabatic dynamics of magnetic vortices
NASA Astrophysics Data System (ADS)
Papanicolaou, N.
1994-03-01
We formulate a reasonably detailed adiabatic conjecture concerning the dynamics of skew deflection of magnetic vortices in a field gradient, which is expected to be valid at sufficiently large values of the winding number. The conjecture is consistent with the golden rule used to describe the dynamics of realistic magnetic bubbles and is verified here numerically within the 2-D isotropic Heisenberg model.
Transitionless driving on adiabatic search algorithm
Oh, Sangchul; Kais, Sabre
2014-12-14
We study quantum dynamics of the adiabatic search algorithm with the equivalent two-level system. Its adiabatic and non-adiabatic evolution is studied and visualized as trajectories of Bloch vectors on a Bloch sphere. We find the change in the non-adiabatic transition probability from exponential decay for the short running time to inverse-square decay in asymptotic running time. The scaling of the critical running time is expressed in terms of the Lambert W function. We derive the transitionless driving Hamiltonian for the adiabatic search algorithm, which makes a quantum state follow the adiabatic path. We demonstrate that a uniform transitionless driving Hamiltonian, approximate to the exact time-dependent driving Hamiltonian, can alter the non-adiabatic transition probability from the inverse square decay to the inverse fourth power decay with the running time. This may open up a new but simple way of speeding up adiabatic quantum dynamics.
Transitionless driving on adiabatic search algorithm
NASA Astrophysics Data System (ADS)
Oh, Sangchul; Kais, Sabre
2014-12-01
We study quantum dynamics of the adiabatic search algorithm with the equivalent two-level system. Its adiabatic and non-adiabatic evolution is studied and visualized as trajectories of Bloch vectors on a Bloch sphere. We find the change in the non-adiabatic transition probability from exponential decay for the short running time to inverse-square decay in asymptotic running time. The scaling of the critical running time is expressed in terms of the Lambert W function. We derive the transitionless driving Hamiltonian for the adiabatic search algorithm, which makes a quantum state follow the adiabatic path. We demonstrate that a uniform transitionless driving Hamiltonian, approximate to the exact time-dependent driving Hamiltonian, can alter the non-adiabatic transition probability from the inverse square decay to the inverse fourth power decay with the running time. This may open up a new but simple way of speeding up adiabatic quantum dynamics.
Transitionless driving on adiabatic search algorithm.
Oh, Sangchul; Kais, Sabre
2014-12-14
We study quantum dynamics of the adiabatic search algorithm with the equivalent two-level system. Its adiabatic and non-adiabatic evolution is studied and visualized as trajectories of Bloch vectors on a Bloch sphere. We find the change in the non-adiabatic transition probability from exponential decay for the short running time to inverse-square decay in asymptotic running time. The scaling of the critical running time is expressed in terms of the Lambert W function. We derive the transitionless driving Hamiltonian for the adiabatic search algorithm, which makes a quantum state follow the adiabatic path. We demonstrate that a uniform transitionless driving Hamiltonian, approximate to the exact time-dependent driving Hamiltonian, can alter the non-adiabatic transition probability from the inverse square decay to the inverse fourth power decay with the running time. This may open up a new but simple way of speeding up adiabatic quantum dynamics. PMID:25494733
Nonadiabatic Transitions in Adiabatic Rapid Passage
NASA Astrophysics Data System (ADS)
Lu, T.; Miao, X.; Metcalf, H.
2006-05-01
Optical forces much larger than the ordinary radiative force can be achieved on a two-level atom by multiple repetitions of adiabatic rapid passage sweeps with counterpropagating light beams. Chirped light pulses drive the atom-laser system up a ladder of dressed state energy sheets on sequential trajectories, thereby decreasing the atomic kinetic energy. Nonadiabatic transitions between the energy sheets must be avoided for this process to be effective. We have calculated the nonadiabatic transition probability for various chirped light pulses numerically. These results were compared to the first Demkov-Kunike model and the well-known Landau-Zener model. In addition, an analytical form of the nonadiabatic transition probability has been found for linearly chirped pulses and an approximate form for generic symmetric finite-time pulses has been found for the entire parameter space using the technique of unitary integration. From this, the asymptotic transition probability in the adiabatic limit was derived. T. Lu, X. Miao, and H. Metcalf, Phys., Rev. A 71 061405(R) (2005). Yu. Demkov and M. Kunike, Vestn. Leningr. Univ. Fis. Khim., 16, 39 (1969); K.-A. Suominen and B. Garraway, Phys. Rev. A45, 374 (1992)
Reversible logic gate using adiabatic superconducting devices
Takeuchi, N.; Yamanashi, Y.; Yoshikawa, N.
2014-01-01
Reversible computing has been studied since Rolf Landauer advanced the argument that has come to be known as Landauer's principle. This principle states that there is no minimum energy dissipation for logic operations in reversible computing, because it is not accompanied by reductions in information entropy. However, until now, no practical reversible logic gates have been demonstrated. One of the problems is that reversible logic gates must be built by using extremely energy-efficient logic devices. Another difficulty is that reversible logic gates must be both logically and physically reversible. Here we propose the first practical reversible logic gate using adiabatic superconducting devices and experimentally demonstrate the logical and physical reversibility of the gate. Additionally, we estimate the energy dissipation of the gate, and discuss the minimum energy dissipation required for reversible logic operations. It is expected that the results of this study will enable reversible computing to move from the theoretical stage into practical usage. PMID:25220698
Iuchi, Satoru Koga, Nobuaki
2014-01-14
With the aim of exploring excited state dynamics, a model electronic Hamiltonian for several low-lying d−d states of [Fe(bpy){sub 3}]{sup 2+} complex [S. Iuchi, J. Chem. Phys. 136, 064519 (2012)] is refined using density-functional theory calculations of singlet, triplet, and quintet states as benchmarks. Spin−orbit coupling elements are also evaluated within the framework of the model Hamiltonian. The accuracy of the developed model Hamiltonian is determined by examining potential energies and spin−orbit couplings at surface crossing regions between different spin states. Insights into the potential energy surfaces around surface crossing regions are also provided through molecular dynamics simulations. The results demonstrate that the constructed model Hamiltonian can be used for studies on the d−d excited state dynamics of [Fe(bpy){sub 3}]{sup 2+}.
NASA Astrophysics Data System (ADS)
Mukherjee, Saikat; Adhikari, Satrajit
2014-08-01
We calculate the adiabatic potential energy surfaces (PESs) and the non-adiabatic coupling terms (NACTs) for the excited electronic states of K3 cluster by MRCI approach using MOLPRO. The NACTs are adapted with molecular symmetry to assign appropriate IREPs so that the elements of the Hamiltonian matrix are totally symmetric. We incorporate those NACTs into three-state adiabatic-to-diabatic transformation (ADT) equations to obtain ADT angles for constructing continuous, single-valued, smooth and symmetric diabatic Hamiltonian matrix, where its elements are fitted with analytic functions. Finally, we demonstrate that the dressed diabatic and adiabatic-via-dressed diabatic PECs show prominent topological effect over dressed adiabatic curves.
Adiabatic cooling of solar wind electrons
NASA Technical Reports Server (NTRS)
Sandbaek, Ornulf; Leer, Egil
1992-01-01
In thermally driven winds emanating from regions in the solar corona with base electron densities of n0 not less than 10 exp 8/cu cm, a substantial fraction of the heat conductive flux from the base is transfered into flow energy by the pressure gradient force. The adiabatic cooling of the electrons causes the electron temperature profile to fall off more rapidly than in heat conduction dominated flows. Alfven waves of solar origin, accelerating the basically thermally driven solar wind, lead to an increased mass flux and enhanced adiabatic cooling. The reduction in electron temperature may be significant also in the subsonic region of the flow and lead to a moderate increase of solar wind mass flux with increasing Alfven wave amplitude. In the solar wind model presented here the Alfven wave energy flux per unit mass is larger than that in models where the temperature in the subsonic flow is not reduced by the wave, and consequently the asymptotic flow speed is higher.
Robust adiabatic sum frequency conversion.
Suchowski, Haim; Prabhudesai, Vaibhav; Oron, Dan; Arie, Ady; Silberberg, Yaron
2009-07-20
We discuss theoretically and demonstrate experimentally the robustness of the adiabatic sum frequency conversion method. This technique, borrowed from an analogous scheme of robust population transfer in atomic physics and nuclear magnetic resonance, enables the achievement of nearly full frequency conversion in a sum frequency generation process for a bandwidth up to two orders of magnitude wider than in conventional conversion schemes. We show that this scheme is robust to variations in the parameters of both the nonlinear crystal and of the incoming light. These include the crystal temperature, the frequency of the incoming field, the pump intensity, the crystal length and the angle of incidence. Also, we show that this extremely broad bandwidth can be tuned to higher or lower central wavelengths by changing either the pump frequency or the crystal temperature. The detailed study of the properties of this converter is done using the Landau-Zener theory dealing with the adiabatic transitions in two level systems. PMID:19654679
Adiabaticity in open quantum systems
NASA Astrophysics Data System (ADS)
Venuti, Lorenzo Campos; Albash, Tameem; Lidar, Daniel A.; Zanardi, Paolo
2016-03-01
We provide a rigorous generalization of the quantum adiabatic theorem for open systems described by a Markovian master equation with time-dependent Liouvillian L (t ) . We focus on the finite system case relevant for adiabatic quantum computing and quantum annealing. Adiabaticity is defined in terms of closeness to the instantaneous steady state. While the general result is conceptually similar to the closed-system case, there are important differences. Namely, a system initialized in the zero-eigenvalue eigenspace of L (t ) will remain in this eigenspace with a deviation that is inversely proportional to the total evolution time T . In the case of a finite number of level crossings, the scaling becomes T-η with an exponent η that we relate to the rate of the gap closing. For master equations that describe relaxation to thermal equilibrium, we show that the evolution time T should be long compared to the corresponding minimum inverse gap squared of L (t ) . Our results are illustrated with several examples.
Adiabatic Rosen-Zener interferometry with ultracold atoms
Fu Libin; Ye Defa; Lee Chaohong; Zhang Weiping; Liu Jie
2009-07-15
We propose a time-domain 'interferometer' based on double-well ultracold atoms through a so-called adiabatic Rosen-Zener process, that is, the barrier between two wells is ramped down slowly, held for a while, and then ramped back. After the adiabatic Rosen-Zener process, we count the particle population in each well. We find that the final occupation probability shows nice interference fringes. The fringe pattern is sensitive to the initial state as well as the intrinsic parameters of the system such as interatomic interaction or energy bias between two wells. The underlying mechanism is revealed and possible applications are discussed.
Pressure sensitivity of adiabatic shear banding in metals
NASA Astrophysics Data System (ADS)
Hanina, E.; Rittel, D.; Rosenberg, Z.
2007-01-01
Adiabatic shear banding (ASB) is a dynamic failure mode characterized by large plastic strains in a narrow localized band. ASB occurs at high strain rates (ɛ˙⩾103s-1), under adiabatic conditions leading to a significant temperature rise inside the band [H. Tresca, Annales du Conservatoire des Arts et Métiers 4, (1879); Y. L. Bai and B. Dodd, Adiabatic Shear Localization-Occurrence, Theories, and Applications (Pergamon, Oxford, 1992); M. A. Meyers, Dynamic Behavior of Materials (Wiley, New York, 1994).; and J. J. Lewandowski and L. M. Greer, Nat. Mater. 5, 15 (2006)]. Large hydrostatic pressures are experienced in many dynamic applications involving ASB formation (e.g., ballistic penetration, impact, and machining). The relationship between hydrostatic pressure and ASB development remains an open question, although its importance has been often noted. This letter reports original experimental results indicating a linear relationship between the (normalized) dynamic deformation energy and the (normalized) hydrostatic pressure.
NASA Astrophysics Data System (ADS)
Li, Dafa
2016-05-01
The adiabatic theorem was proposed about 90 years ago and has played an important role in quantum physics. The quantitative adiabatic condition constructed from eigenstates and eigenvalues of a Hamiltonian is a traditional tool to estimate adiabaticity and has proven to be the necessary and sufficient condition for adiabaticity. However, recently the condition has become a controversial subject. In this paper, we list some expressions to estimate the validity of the adiabatic approximation. We show that the quantitative adiabatic condition is invalid for the adiabatic approximation via the Euclidean distance between the adiabatic state and the evolution state. Furthermore, we deduce general necessary and sufficient conditions for the validity of the adiabatic approximation by different definitions.
Equations for Adiabatic but Rotational Steady Gas Flows without Friction
NASA Technical Reports Server (NTRS)
Schaefer, Manfred
1947-01-01
This paper makes the following assumptions: 1) The flowing gases are assumed to have uniform energy distribution. ("Isoenergetic gas flows," that is valid with the same constants for the the energy equation entire flow.) This is correct, for example, for gas flows issuing from a region of constant pressure, density, temperature, end velocity. This property is not destroyed by compression shocks because of the universal validity of the energy law. 2) The gas behaves adiabatically, not during the compression shock itself but both before and after the shock. However, the adiabatic equation (p/rho(sup kappa) = C) is not valid for the entire gas flow with the same constant C but rather with an appropriate individual constant for each portion of the gas. For steady flows, this means that the constant C of the adiabatic equation is a function of the stream function. Consequently, a gas that has been flowing "isentropically",that is, with the same constant C of the adiabatic equation throughout (for example, in origination from a region of constant density, temperature, and velocity) no longer remains isentropic after a compression shock if the compression shock is not extremely simple (wedge shaped in a two-dimensional flow or cone shaped in a rotationally symmetrical flow). The solution of nonisentropic flows is therefore an urgent necessity.
Adiabatic Wankel type rotary engine
NASA Technical Reports Server (NTRS)
Kamo, R.; Badgley, P.; Doup, D.
1988-01-01
This SBIR Phase program accomplished the objective of advancing the technology of the Wankel type rotary engine for aircraft applications through the use of adiabatic engine technology. Based on the results of this program, technology is in place to provide a rotor and side and intermediate housings with thermal barrier coatings. A detailed cycle analysis of the NASA 1007R Direct Injection Stratified Charge (DISC) rotary engine was performed which concluded that applying thermal barrier coatings to the rotor should be successful and that it was unlikely that the rotor housing could be successfully run with thermal barrier coatings as the thermal stresses were extensive.
Quantum Adiabatic Optimization and Combinatorial Landscapes
NASA Technical Reports Server (NTRS)
Smelyanskiy, V. N.; Knysh, S.; Morris, R. D.
2003-01-01
In this paper we analyze the performance of the Quantum Adiabatic Evolution (QAE) algorithm on a variant of Satisfiability problem for an ensemble of random graphs parametrized by the ratio of clauses to variables, gamma = M / N. We introduce a set of macroscopic parameters (landscapes) and put forward an ansatz of universality for random bit flips. We then formulate the problem of finding the smallest eigenvalue and the excitation gap as a statistical mechanics problem. We use the so-called annealing approximation with a refinement that a finite set of macroscopic variables (verses only energy) is used, and are able to show the existence of a dynamic threshold gamma = gammad, beyond which QAE should take an exponentially long time to find a solution. We compare the results for extended and simplified sets of landscapes and provide numerical evidence in support of our universality ansatz.
Differential topology of adiabatically controlled quantum processes
NASA Astrophysics Data System (ADS)
Jonckheere, Edmond A.; Rezakhani, Ali T.; Ahmad, Farooq
2013-03-01
It is shown that in a controlled adiabatic homotopy between two Hamiltonians, H 0 and H 1, the gap or "anti-crossing" phenomenon can be viewed as the development of cusps and swallow tails in the region of the complex plane where two critical value curves of the quadratic map associated with the numerical range of H 0 + i H 1 come close. The "near crossing" in the energy level plots happens to be a generic situation, in the sense that a crossing is a manifestation of the quadratic numerical range map being unstable in the sense of differential topology. The stable singularities that can develop are identified and it is shown that they could occur near the gap, making those singularities of paramount importance. Various applications, including the quantum random walk, are provided to illustrate this theory.
Adiabatic connection at negative coupling strengths
Seidl, Michael; Gori-Giorgi, Paola
2010-01-15
The adiabatic connection of density functional theory (DFT) for electronic systems is generalized here to negative values of the coupling strength alpha (with attractive electrons). In the extreme limit alpha->-infinity a simple physical solution is presented and its implications for DFT (as well as its limitations) are discussed. For two-electron systems (a case in which the present solution can be calculated exactly), we find that an interpolation between the limit alpha->-infinity and the opposite limit of infinitely strong repulsion (alpha->+infinity) yields a rather accurate estimate of the second-order correlation energy E{sub c}{sup GL2}[rho] for several different densities rho, without using virtual orbitals. The same procedure is also applied to the Be isoelectronic series, analyzing the effects of near degeneracy.
NASA Astrophysics Data System (ADS)
Li, Yong-Qing; Song, Yu-Zhi; Joaquim de Campos Varandas, António
2015-01-01
An accurate single-sheeted double many-body expansion potential energy surface is reported for the title system. It is obtained by using the aug-cc-pVTZ and aug-cc-pVQZ basis sets with extrapolation of the electron correlation energy to the complete basis set limit, plus extrapolation to the complete basis set limit of the complete-active-space self-consistent field energy. The collinear and bending barrier heights of the new global potential energy surface is 2.301 and 1.768 kcal mol-1, in very good agreement with the values of 2.222 and 1.770 kcal mol-1 from the current best potential energy surface. In particular, the new potential energy surface describes well the important van der Waals interactions which is very useful for investigating the dynamics of the title system. Thus, the new potential energy surface can both be recommended for dynamics studies of the F + H2 reaction and as building block for constructing the potential energy surfaces of larger fluorine/hydrogen containing systems. Based on the new potential energy surface, a preliminary theoretical study of the reaction F(2P) + H2 (X1 Σg+) → FH(X1Σ+) + H(2S) has been carried out with the methods of quasi-classical trajectory and quantum mechanical. The results have shown that the new PES is suitable for any kind of dynamics studies. Supplementary material in the form of one pdf file available from the Journal web page at http://dx.doi.org/10.1140/epjd/e2014-50445-3
Microscopic expression for heat in the adiabatic basis.
Polkovnikov, Anatoli
2008-11-28
We derive a microscopic expression for the instantaneous diagonal elements of the density matrix rho(nn)(t) in the adiabatic basis for an arbitrary time-dependent process in a closed Hamiltonian system. If the initial density matrix is stationary (diagonal) then this expression contains only squares of absolute values of matrix elements of the evolution operator, which can be interpreted as transition probabilities. We then derive the microscopic expression for the heat defined as the energy generated due to transitions between instantaneous energy levels. If the initial density matrix is passive [diagonal with rho(nn)(0) monotonically decreasing with energy] then the heat is non-negative in agreement with basic expectations of thermodynamics. Our findings also can be used for systematic expansion of various observables around the adiabatic limit. PMID:19113464
Nonadiabatic quantum Liouville and master equations in the adiabatic basis
Jang, Seogjoo
2012-12-14
A compact form of nonadiabatic molecular Hamiltonian in the basis of adiabatic electronic states and nuclear position states is presented. The Hamiltonian, which includes both the first and the second derivative couplings, is Hermitian and thus leads to a standard expression for the quantum Liouville equation for the density operator. With the application of a projection operator technique, a quantum master equation for the diagonal components of the density operator is derived. Under the assumption that nuclear states are much more short ranged compared to electronic states and assuming no singularity, a semi-adiabatic approximation is invoked, which results in expressions for the nonadiabatic molecular Hamiltonian and the quantum Liouville equation that are much more amenable to advanced quantum dynamics calculation. The semi-adiabatic approximation is also applied to a resonance energy transfer system consisting of a donor and an acceptor interacting via Coulomb terms, and explicit detailed expressions for exciton-bath Hamiltonian including all the non-adiabatic terms are derived.
Adiabatic transfer of coherences in a cluster of coupled nuclear spins
Lee, Jae-Seung; Cardwell, Kate E.; Khitrin, A. K.
2005-12-15
It is experimentally demonstrated that quantum coherences can be efficiently transferred using adiabatic energy-level crossing. In a cluster of six dipolar-coupled proton spins of benzene, oriented by a liquid-crystalline matrix, a single-quantum coherence between one pair of states has been adiabatically transferred to another pair of states, and the superposition survived even after ten successive energy-level crossings.
Degenerate adiabatic perturbation theory: Foundations and applications
NASA Astrophysics Data System (ADS)
Rigolin, Gustavo; Ortiz, Gerardo
2014-08-01
We present details and expand on the framework leading to the recently introduced degenerate adiabatic perturbation theory [Phys. Rev. Lett. 104, 170406 (2010), 10.1103/PhysRevLett.104.170406], and on the formulation of the degenerate adiabatic theorem, along with its necessary and sufficient conditions [given in Phys. Rev. A 85, 062111 (2012), 10.1103/PhysRevA.85.062111]. We start with the adiabatic approximation for degenerate Hamiltonians that paves the way to a clear and rigorous statement of the associated degenerate adiabatic theorem, where the non-Abelian geometric phase (Wilczek-Zee phase) plays a central role to its quantitative formulation. We then describe the degenerate adiabatic perturbation theory, whose zeroth-order term is the degenerate adiabatic approximation, in its full generality. The parameter in the perturbative power-series expansion of the time-dependent wave function is directly associated to the inverse of the time it takes to drive the system from its initial to its final state. With the aid of the degenerate adiabatic perturbation theory we obtain rigorous necessary and sufficient conditions for the validity of the adiabatic theorem of quantum mechanics. Finally, to illustrate the power and wide scope of the methodology, we apply the framework to a degenerate Hamiltonian, whose closed-form time-dependent wave function is derived exactly, and also to other nonexactly solvable Hamiltonians whose solutions are numerically computed.
Quantum gates with controlled adiabatic evolutions
NASA Astrophysics Data System (ADS)
Hen, Itay
2015-02-01
We introduce a class of quantum adiabatic evolutions that we claim may be interpreted as the equivalents of the unitary gates of the quantum gate model. We argue that these gates form a universal set and may therefore be used as building blocks in the construction of arbitrary "adiabatic circuits," analogously to the manner in which gates are used in the circuit model. One implication of the above construction is that arbitrary classical boolean circuits as well as gate model circuits may be directly translated to adiabatic algorithms with no additional resources or complexities. We show that while these adiabatic algorithms fail to exhibit certain aspects of the inherent fault tolerance of traditional quantum adiabatic algorithms, they may have certain other experimental advantages acting as quantum gates.
On a Nonlinear Model in Adiabatic Evolutions
NASA Astrophysics Data System (ADS)
Sun, Jie; Lu, Song-Feng
2016-08-01
In this paper, we study a kind of nonlinear model of adiabatic evolution in quantum search problem. As will be seen here, for this problem, there always exists a possibility that this nonlinear model can successfully solve the problem, while the linear model can not. Also in the same setting, when the overlap between the initial state and the final stare is sufficiently large, a simple linear adiabatic evolution can achieve O(1) time efficiency, but infinite time complexity for the nonlinear model of adiabatic evolution is needed. This tells us, it is not always a wise choice to use nonlinear interpolations in adiabatic algorithms. Sometimes, simple linear adiabatic evolutions may be sufficient for using. Supported by the National Natural Science Foundation of China under Grant Nos. 61402188 and 61173050. The first author also gratefully acknowledges the support from the China Postdoctoral Science Foundation under Grant No. 2014M552041
NASA Astrophysics Data System (ADS)
García, Evelina A.; Goldberg, E. C.
1998-03-01
Charge exchange and inelastic excitation processes have been analyzed in the scattering of low-energy He+ from metallic and ionic surfaces. An Anderson-like Hamiltonian is proposed, where the parameters are defined taking into account the electronic band structure of the surface as well as the atomic nature of the interaction between the projectile and the target atoms. The time-dependent collisional process is solved by using a Green-function formalism, which allows us to calculate not only the charge-state probabilities but also the one-electron interband excitations in the solid. Competitive effects of the hybridizations among the localized state at the projectile site and the localized and extended surface states are contemplated. In this way we can explain the observed energy dependences of the neutralization probability, as well as the occurrence of energy-loss processes due to the excitation of valence and core surface electrons induced by the collision.
Li, Y Q; Ma, F C; Sun, M T
2013-10-21
A full three-dimensional global potential energy surface is reported first time for the title system, which is important for the photodissociation processes. It is obtained using double many-body expansion theory and an extensive set of accurate ab initio energies extrapolated to the complete basis set limit. Such a work can be recommended for dynamics studies of the N((2)D) + H2 reaction, a reliable theoretical treatment of the photodissociation dynamics and as building blocks for constructing the double many-body expansion potential energy surface of larger nitrogen/hydrogen containing systems. In turn, a preliminary theoretical study of the reaction N((2)D)+H2(X(1)Σg (+))(ν=0,j=0)→NH(a(1)Δ)+H((2)S) has been carried out with the method of quasi-classical trajectory on the new potential energy surface. Integral cross sections and thermal rate constants have been calculated, providing perhaps the most reliable estimate of the integral cross sections and the rate constants known thus far for such a reaction. PMID:24160511
NASA Astrophysics Data System (ADS)
Li, Y. Q.; Ma, F. C.; Sun, M. T.
2013-10-01
A full three-dimensional global potential energy surface is reported first time for the title system, which is important for the photodissociation processes. It is obtained using double many-body expansion theory and an extensive set of accurate ab initio energies extrapolated to the complete basis set limit. Such a work can be recommended for dynamics studies of the N(2D) + H2 reaction, a reliable theoretical treatment of the photodissociation dynamics and as building blocks for constructing the double many-body expansion potential energy surface of larger nitrogen/hydrogen containing systems. In turn, a preliminary theoretical study of the reaction N(^2D)+H_2(X^1Σ _g^+)(ν =0,j=0)rArr NH(a^1Δ )+H(^2S) has been carried out with the method of quasi-classical trajectory on the new potential energy surface. Integral cross sections and thermal rate constants have been calculated, providing perhaps the most reliable estimate of the integral cross sections and the rate constants known thus far for such a reaction.
Adiabatic and diabatic process of sum frequency conversion.
Liqing, Ren; Yongfang, Li; Baihong, Li; Lei, Wang; Zhaohua, Wang
2010-09-13
Based on the dressed state formalism, we obtain the adiabatic criterion of the sum frequency conversion. We show that this constraint restricts the energy conversion between the two dressed fields, which are superpositions of the signal field and the sum frequency field. We also show that the evolution of the populations of the dressed fields, which in turn describes the conversion of light photons from the seed frequency to the sum frequency during propagation through the nonlinear crystal. Take the quasiphased matched (QPM) scheme as an example, we calculate the expected bandwidth of the frequency conversion process, and its dependence on the length of the crystal. We demonstrate that the evolutionary patterns of the sum frequency field's energy are similar to the Fresnel diffraction of a light field. We finally show that the expected bandwidth can be also deduced from the evolution of the adiabaticity of the dressed fileds. PMID:20940935
Non-adiabatic dynamics of molecules in optical cavities
NASA Astrophysics Data System (ADS)
Kowalewski, Markus; Bennett, Kochise; Mukamel, Shaul
2016-02-01
Strong coupling of molecules to the vacuum field of micro cavities can modify the potential energy surfaces thereby opening new photophysical and photochemical reaction pathways. While the influence of laser fields is usually described in terms of classical field, coupling to the vacuum state of a cavity has to be described in terms of dressed photon-matter states (polaritons) which require quantized fields. We present a derivation of the non-adiabatic couplings for single molecules in the strong coupling regime suitable for the calculation of the dressed state dynamics. The formalism allows to use quantities readily accessible from quantum chemistry codes like the adiabatic potential energy surfaces and dipole moments to carry out wave packet simulations in the dressed basis. The implications for photochemistry are demonstrated for a set of model systems representing typical situations found in molecules.
Guest, G.E.; Dandl, R.A.; Miller, R.L.
1989-01-17
The Plasma Electron Microwave Source (PEMS) concept is a relativistic-electron plasma confined in a magnetic-mirror device. The stored energy is transformed into microwaves through amplification of whistler waves that can be launched externally for amplifier operation or generated spontaneously for oscillator operation. The anisotropy of the hot-electron temperature governs the maximum plasma energy density that can be stored, the amplification rates, and the saturated power level of the unstable whistler waves. This report summarizes the results of theoretical studies of (1) the critical aspects of hot-electron plasmas generated by ECH techniques, such as the Upper Off-Resonant Heating pioneered by Dandl in the ELMO series of experiments; and, (2) the spatial amplification rates of unstable whistler waves in these plasmas. It is shown that a substantial fraction of the energy stored in a hot-electron plasma can be transformed into repetitive pulses of microwave power by employing the PEMS approach, with typical values of gain, about 40db and bandwidth.
Coherent tunneling by adiabatic process in a four-waveguide optical coupler
NASA Astrophysics Data System (ADS)
Shi, Jian; Ma, Rui-Qiong; Duan, Zuo-Liang; Liang, Meng; Zhang, Wen-wen; Dong, Jun
2016-07-01
We numerically simulate Schrödinger-like paraxial wave equation of a four-waveguide system. The coherent tunneling by adiabatic passage in a four-waveguide optical coupler is analyzed by borrowing the dressed state theory of coherent atom system. We discuss the optical coupling mechanism and coupling efficiency of light energy in both intuitive and counterintuitive tunneling schemes and analyze the threshold condition from adiabatic to non-adiabatic regimes in intuitive scheme. The results show that this coupler can be used as power splitter under certain conditions.
The molecular symmetry adapted non - adiabatic coupling terms and diabatic Hamiltonian matrix
NASA Astrophysics Data System (ADS)
Mukherjee, Saikat; Bandyopadhyay, Sudip; Paul, Amit Kumar; Adhikari, Satrajit
2013-04-01
We calculate the adiabatic Potential Energy Surfaces (PESs) and the Non - Adiabatic Coupling Terms (NACTs) for the excited electronic states (22 E' and 12 A'1) of Na3 cluster at the MRCI level by using ab initio quantum chemistry package (MOLPRO), where the NACTs are adapted with Molecular Symmetry (MS) by employing appropriate Irreducible Representations (IREPs). Such terms are incorporated into the Adiabatic to Diabatic Transformation (ADT) equations to obtain the ADT angles to construct the continuous, single - valued, symmetric and smooth 3 × 3 diabatic Hamiltonian matrix.
Fully efficient adiabatic frequency conversion of broadband Ti:sapphire oscillator pulses.
Moses, Jeffrey; Suchowski, Haim; Kärtner, Franz X
2012-05-01
By adiabatic difference-frequency generation in an aperiodically poled nonlinear crystal-a nonlinear optical analog of rapid adiabatic passage in a two-level atomic system-we demonstrate the conversion of a 110 nm band from an octave-spanning Ti:sapphire oscillator to the infrared, spanning 1550 to 2450 nm, with near-100% internal conversion efficiency. The experiment proves the principle of complete Landau-Zener adiabatic transfer in nonlinear optical wave mixing. Our implementation is a practical approach to the seeding of high-energy ultrabroadband optical parametric chirped pulse amplifiers. PMID:22555747
Complete Cycle Experiments Using the Adiabatic Gas Law Apparatus
NASA Astrophysics Data System (ADS)
Kutzner, Mickey D.; Plantak, Mateja
2014-10-01
The ability of our society to make informed energy-usage decisions in the future depends partly on current science and engineering students retaining a deep understanding of the thermodynamics of heat engines. Teacher imaginations and equipment budgets can both be taxed in the effort to engage students in hands-on heat engine activities. The experiments described in this paper, carried out using the Adiabatic Gas Law Apparatus1 (AGLA), quantitatively explore popular complete cycle heat engine processes.
Non-adiabatic Dynamics of Molecules in Optical Cavities
NASA Astrophysics Data System (ADS)
Kowalewski, Markus; Bennett, Kochise; Mukamel, Shaul
Molecular systems coupled to optical cavities are promising candidates for a novel kind of photo chemistry. Strong coupling to the vacuum field of the cavity can modify the potential energy surfaces opening up new reaction pathways. We present a derivation of the non-adiabatic couplings for single molecules in the strong coupling regime. The possibilities for photo chemistry are demonstrated for a set of model systems representing typical situations found in molecules. Supported by the Alexander von Humboldt Foundation.
Mielke, Steven L; Schwenke, David W; Schatz, George C; Garrett, Bruce C; Peterson, Kirk A
2009-04-23
Multireference configuration interaction (MRCI) calculations of the Born-Oppenheimer diagonal correction (BODC) for H(3) were performed at 1397 symmetry-unique configurations using the Handy-Yamaguchi-Schaefer approach; isotopic substitution leads to 4041 symmetry-unique configurations for the DH(2) mass combination. These results were then fit to a functional form that permits calculation of the BODC for any combination of isotopes. Mean unsigned fitting errors on a test grid of configurations not included in the fitting process were 0.14, 0.12, and 0.65 cm(-1) for the H(3), DH(2), and MuH(2) isotopomers, respectively. This representation can be combined with any Born-Oppenheimer potential energy surface (PES) to yield Born-Huang (BH) PESs; herein, we choose the CCI potential energy surface, the uncertainties of which ( approximately 0.01 kcal/mol) are much smaller than the magnitude of the BODC. Fortran routines to evaluate these BH surfaces are provided. Variational transition state theory calculations are presented comparing thermal rate constants for reactions on the BO and BH surfaces to provide an initial estimate of the significance of the diagonal correction for the dynamics. PMID:19290604
Dynamics of Quantum Adiabatic Evolution Algorithm for Number Partitioning
NASA Technical Reports Server (NTRS)
Smelyanskiy, V. N.; Toussaint, U. V.; Timucin, D. A.
2002-01-01
We have developed a general technique to study the dynamics of the quantum adiabatic evolution algorithm applied to random combinatorial optimization problems in the asymptotic limit of large problem size n. We use as an example the NP-complete Number Partitioning problem and map the algorithm dynamics to that of an auxiliary quantum spin glass system with the slowly varying Hamiltonian. We use a Green function method to obtain the adiabatic eigenstates and the minimum excitation gap. g min, = O(n 2(exp -n/2), corresponding to the exponential complexity of the algorithm for Number Partitioning. The key element of the analysis is the conditional energy distribution computed for the set of all spin configurations generated from a given (ancestor) configuration by simultaneous flipping of a fixed number of spins. For the problem in question this distribution is shown to depend on the ancestor spin configuration only via a certain parameter related to 'the energy of the configuration. As the result, the algorithm dynamics can be described in terms of one-dimensional quantum diffusion in the energy space. This effect provides a general limitation of a quantum adiabatic computation in random optimization problems. Analytical results are in agreement with the numerical simulation of the algorithm.
Dynamics of Quantum Adiabatic Evolution Algorithm for Number Partitioning
NASA Technical Reports Server (NTRS)
Smelyanskiy, Vadius; vonToussaint, Udo V.; Timucin, Dogan A.; Clancy, Daniel (Technical Monitor)
2002-01-01
We have developed a general technique to study the dynamics of the quantum adiabatic evolution algorithm applied to random combinatorial optimization problems in the asymptotic limit of large problem size n. We use as an example the NP-complete Number Partitioning problem and map the algorithm dynamics to that of an auxiliary quantum spin glass system with the slowly varying Hamiltonian. We use a Green function method to obtain the adiabatic eigenstates and the minimum exitation gap, gmin = O(n2(sup -n/2)), corresponding to the exponential complexity of the algorithm for Number Partitioning. The key element of the analysis is the conditional energy distribution computed for the set of all spin configurations generated from a given (ancestor) configuration by simultaneous flipping of a fixed number of spins. For the problem in question this distribution is shown to depend on the ancestor spin configuration only via a certain parameter related to the energy of the configuration. As the result, the algorithm dynamics can be described in terms of one-dimensional quantum diffusion in the energy space. This effect provides a general limitation of a quantum adiabatic computation in random optimization problems. Analytical results are in agreement with the numerical simulation of the algorithm.
Adiabatic Compression of Oxygen: Real Fluid Temperatures
NASA Technical Reports Server (NTRS)
Barragan, Michelle; Wilson, D. Bruce; Stoltzfus, Joel M.
2000-01-01
The adiabatic compression of oxygen has been identified as an ignition source for systems operating in enriched oxygen atmospheres. Current practice is to evaluate the temperature rise on compression by treating oxygen as an ideal gas with constant heat capacity. This paper establishes the appropriate thermodynamic analysis for the common occurrence of adiabatic compression of oxygen and in the process defines a satisfactory equation of state (EOS) for oxygen. It uses that EOS to model adiabatic compression as isentropic compression and calculates final temperatures for this system using current approaches for comparison.
Heating and cooling in adiabatic mixing process
NASA Astrophysics Data System (ADS)
Zhou, Jing; Cai, Zi; Zou, Xu-Bo; Guo, Guang-Can
2010-12-01
We study the effect of interaction on the temperature change in the process of adiabatic mixing of two components of Fermi gases using the real-space Bogoliubov-de Gennes method. We find that in the process of adiabatic mixing, the competition between the adiabatic expansion and the attractive interaction makes it possible to cool or heat the system depending on the strength of the interaction and the initial temperature of the system. The changes of the temperature in a bulk system and in a trapped system are investigated.
Adiabatic limits on Riemannian Heisenberg manifolds
Yakovlev, A A
2008-02-28
An asymptotic formula is obtained for the distribution function of the spectrum of the Laplace operator, in the adiabatic limit for the foliation defined by the orbits of an invariant flow on a compact Riemannian Heisenberg manifold. Bibliography: 21 titles.
Experimental demonstration of composite adiabatic passage
NASA Astrophysics Data System (ADS)
Schraft, Daniel; Halfmann, Thomas; Genov, Genko T.; Vitanov, Nikolay V.
2013-12-01
We report an experimental demonstration of composite adiabatic passage (CAP) for robust and efficient manipulation of two-level systems. The technique represents a altered version of rapid adiabatic passage (RAP), driven by composite sequences of radiation pulses with appropriately chosen phases. We implement CAP with radio-frequency pulses to invert (i.e., to rephase) optically prepared spin coherences in a Pr3+:Y2SiO5 crystal. We perform systematic investigations of the efficiency of CAP and compare the results with conventional π pulses and RAP. The data clearly demonstrate the superior features of CAP with regard to robustness and efficiency, even under conditions of weakly fulfilled adiabaticity. The experimental demonstration of composite sequences to support adiabatic passage is of significant relevance whenever a high efficiency or robustness of coherent excitation processes need to be maintained, e.g., as required in quantum information technology.
An Adiabatic Architecture for Linear Signal Processing
NASA Astrophysics Data System (ADS)
Vollmer, M.; Götze, J.
2005-05-01
Using adiabatic CMOS logic instead of the more traditional static CMOS logic can lower the power consumption of a hardware design. However, the characteristic differences between adiabatic and static logic, such as a four-phase clock, have a far reaching influence on the design itself. These influences are investigated in this paper by adapting a systolic array of CORDIC devices to be implemented adiabatically. We present a means to describe adiabatic logic in VHDL and use it to define the systolic array with precise timing and bit-true calculations. The large pipeline bubbles that occur in a naive version of this array are identified and removed to a large degree. As an example, we demonstrate a parameterization of the CORDIC array that carries out adaptive RLS filtering.
General conditions for quantum adiabatic evolution
Comparat, Daniel
2009-07-15
Adiabaticity occurs when, during its evolution, a physical system remains in the instantaneous eigenstate of the Hamiltonian. Unfortunately, existing results, such as the quantum adiabatic theorem based on a slow down evolution [H({epsilon}t),{epsilon}{yields}0], are insufficient to describe an evolution driven by the Hamiltonian H(t) itself. Here we derive general criteria and exact bounds, for the state and its phase, ensuring an adiabatic evolution for any Hamiltonian H(t). As a corollary, we demonstrate that the commonly used condition of a slow Hamiltonian variation rate, compared to the spectral gap, is indeed sufficient to ensure adiabaticity but only when the Hamiltonian is real and nonoscillating (for instance, containing exponential or polynomial but no sinusoidal functions)
Semiclassical quantization of bound and quasistationary states beyond the adiabatic approximation
Benderskii, V.A.; Vetoshkin, E.V.; Kats, E.I.
2004-06-01
We examine one important (and previously overlooked) aspect of well-known crossing diabatic potentials or Landau-Zener (LZ) problem. We derive the semiclassical quantization rules for the crossing diabatic potentials with localized initial and localized or delocalized final states, in the intermediate energy region, when all four adiabatic states are coupled and should be taken into account. We found all needed connection matrices and present the following analytical results: (i) in the tunneling region, the splittings of vibrational levels are represented as a product of the splitting in the lower adiabatic potential and the nontrivial function depending on the Massey parameter; (ii) in the overbarrier region, we find specific resonances between the levels in the lower and in the upper adiabatic potentials and, in that condition, independent quantizations rules are not correct; (iii) for the delocalized final states (decay lower adiabatic potential), we describe quasistationary states and calculate the decay rate as a function of the adiabatic coupling; and (iv) for the intermediate energy regions, we calculate the energy level quantization, which can be brought into a compact form by using either adiabatic or diabatic basis set (in contrast to the previous results found in the Landau diabatic basis). Applications of the results may concern the various systems; e.g., molecules undergoing conversion of electronic states, radiationless transitions, or isomerization reactions.
Coherent adiabatic spin control in the presence of charge noise using tailored pulses.
Ribeiro, Hugo; Burkard, Guido; Petta, J R; Lu, H; Gossard, A C
2013-02-22
We study finite-time Landau-Zener transitions at a singlet-triplet level crossing in a GaAs double quantum dot, both experimentally and theoretically. Sweeps across the anticrossing in the high driving speed limit result in oscillations with a small visibility. Here we demonstrate how to increase the oscillation visibility while keeping sweep times shorter than T(2)(*) using a tailored pulse with a detuning dependent level velocity. Our results show an improvement of a factor of ~2.9 for the oscillation visibility. In particular, we were able to obtain a visibility of ~0.5 for Stückelberg oscillations, which demonstrates the creation of an equally weighted superposition of the qubit states. PMID:23473186
Symmetry of the Adiabatic Condition in the Piston Problem
ERIC Educational Resources Information Center
Anacleto, Joaquim; Ferreira, J. M.
2011-01-01
This study addresses a controversial issue in the adiabatic piston problem, namely that of the piston being adiabatic when it is fixed but no longer so when it can move freely. It is shown that this apparent contradiction arises from the usual definition of adiabatic condition. The issue is addressed here by requiring the adiabatic condition to be…
Low-energy trions in graphene quantum dots
NASA Astrophysics Data System (ADS)
Cheng, H.-C.; Lue, N.-Y.; Chen, Y.-C.; Wu, G. Y.
2014-06-01
We investigate, within the envelope function approximation, the low-energy states of trions in graphene quantum dots (QDs). The presence of valley pseudospin in graphene as an electron degree of freedom apart from spin adds convolution to the interplay between exchange symmetry and the electron-electron interaction in the trion, leading to new states of trions as well as a low-energy trion spectrum different from those in semiconductors. Due to the involvement of valley pseudospin, it is found that the low-energy spectrum is nearly degenerate and consists of states all characterized by having an antisymmetric (pseudospin) ⊗ (spin) component in the wave function, with the spin (pseudospin) part being either singlet (triplet) or triplet (singlet), as opposed to the spectrum in a semiconductor whose ground state is known to be nondegenerate and always a spin singlet in the case of X- trions. We investigate trions in the various regimes determined by the competition between quantum confinement and electron-electron interaction, both analytically and numerically. The numerical work is performed within a variational method accounting for electron mass discontinuity across the QD edge. The result for electron-hole correlation in the trion is presented. Effects of varying quantum dot size and confinement potential strength on the trion binding energy are discussed. The "relativistic effect" on the trion due to the unique relativistic type electron energy dispersion in graphene is also examined.
Novel developments and applications of the classical adiabatic dynamics technique
NASA Astrophysics Data System (ADS)
Rosso, Lula
The present work aims to apply and develop modern molecular dynamics techniques based on a novel analysis of the classical adiabatic dynamics approach. In the first part of this thesis, Car-Parrinello ab-initio molecular dynamics, a successful technique based on adiabatic dynamics, is used to study the charge transport mechanism in solid ammonium perchlorate (AP) crystal exposed to an ammonia-rich environment. AP is a solid-state proton conductor composed of NH+4 and ClO-4 units that can undergo a decomposition process at high temperature, leading to its use such as rocket fuel. After computing IR spectra and carefully analysing the dynamics at different temperatures, we found that the charge transport mechanism in the pure crystal is dominated by diffusion of the ammonium ions and that the translational diffusion is strongly coupled to rotational diffusion of the two types of ions present. When the pure ammonium-perchlorate crystal is doped with neutral ammonia, another mechanism comes into play, namely, the Grotthuss proton hopping mechanism via short-lived N2H+7 complexes. In the second part of this thesis, adiabatic dynamics will be used to develop an alternative approach to the calculation of free energy profiles along reaction paths. The new method (AFED) is based on the creation of an adiabatic separation between the reaction coordinate subspace and the remaining degrees of freedom within a molecular dynamics run. This is achieved by associating with the reaction coordinate(s) a high temperature and large mass. These conditions allow the activated process to occur while permitting the remaining degrees of freedom to respond adiabatically. In this limit, by applying a formal multiple time scale Liouville operator factorization, it can be rigorously shown that the free energy profile is obtained directly from the probability distribution of the reaction coordinate subspace and, therefore, no postprocessing of the output data is required. The new method is
ADIABATIC MASS LOSS IN BINARY STARS. I. COMPUTATIONAL METHOD
Ge Hongwei; Chen Xuefei; Han Zhanwen; Webbink, Ronald F. E-mail: mshjell@gmail.co
2010-07-10
The asymptotic response of donor stars in interacting binary systems to very rapid mass loss is characterized by adiabatic expansion throughout their interiors. In this limit, energy generation and heat flow through the stellar interior can be neglected. We model this response by constructing model sequences, beginning with a donor star filling its Roche lobe at an arbitrary point in its evolution, holding its specific entropy and composition profiles fixed as mass is removed from the surface. The stellar interior remains in hydrostatic equilibrium. Luminosity profiles in these adiabatic models of mass-losing stars can be reconstructed from the specific entropy profiles and their gradients. These approximations are validated by comparison with time-dependent binary mass transfer calculations. We describe how adiabatic mass-loss sequences can be used to quantify threshold conditions for dynamical timescale mass transfer, and to establish the range of post-common envelope binaries that are allowed energetically. In dynamical timescale mass transfer, the adiabatic response of the donor star drives it to expand beyond its Roche lobe, leading to runaway mass transfer and the formation of a common envelope with its companion star. For donor stars with surface convection zones of any significant depth, this runaway condition is encountered early in mass transfer, if at all; but for main-sequence stars with radiative envelopes, it may be encountered after a prolonged phase of thermal timescale mass transfer, a so-called delayed dynamical instability. We identify the critical binary mass ratio for the onset of dynamical timescale mass transfer as that ratio for which the adiabatic response of the donor star radius to mass loss matches that of its Roche lobe at some point during mass transfer; if the ratio of donor to accretor masses exceeds this critical value, dynamical timescale mass transfer ensues. In common envelope evolution, the dissipation of orbital energy of the
NASA Astrophysics Data System (ADS)
Markson, Samuel; Rittenhouse, Seth; Sadeghpour, Hossein
2016-05-01
We will present the admixture of singlet electron scattering into the more dominant triplet scattering in the formation of ultracold Cs Rydberg molecules excited into non-zero electronic angular momentum states. This admixture comes about due to both spin-orbit (SO) coupling in the Rydberg atom as well as the hyperfine (HF) coupling in the ground state atom. In Cs, the Rydberg SO and ground HF interactions are on par. The interaction between the Rydberg electron and the ground state atom includes both s-wave and p-wave scattering components which can cause additional mixing of electronic Rydberg states in the bound molecules. We intend to apply the formalism to Rydberg excitation in Cs in p and d states and will give a progress report at the meeting.
Symmetry-Protected Quantum Adiabatic Transistors
NASA Astrophysics Data System (ADS)
Williamson, Dominic J.; Bartlett, Stephen D.
2014-03-01
An essential development in the history of computing was the invention of the transistor as it allowed logic circuits to be implemented in a robust and modular way. The physical characteristics of semiconductor materials were the key to building these devices. We aim to present an analogous development for quantum computing by showing that quantum adiabatic transistors (as defined by Flammia et al.) are built upon the essential qualities of symmetry-protected (SP) quantum ordered phases in one dimension. Flammia et al. and Renes et al. have demonstrated schemes for universal adiabatic quantum computation using quantum adiabatic transistors described by interacting spin chain models with specifically chosen Hamiltonian terms. We show that these models can be understood as specific examples of the generic situation in which all SP phases lead to quantum computation on encoded edge degrees of freedom by adiabatically traversing a symmetric phase transition into a trivial symmetric phase. This point of view is advantageous as it allows us to readily see that the computational properties of a quantum adiabatic transistor arise from a phase of matter rather than due to carefully tuned interactions.
Nonadiabatic exchange dynamics during adiabatic frequency sweeps
NASA Astrophysics Data System (ADS)
Barbara, Thomas M.
2016-04-01
A Bloch equation analysis that includes relaxation and exchange effects during an adiabatic frequency swept pulse is presented. For a large class of sweeps, relaxation can be incorporated using simple first order perturbation theory. For anisochronous exchange, new expressions are derived for exchange augmented rotating frame relaxation. For isochronous exchange between sites with distinct relaxation rate constants outside the extreme narrowing limit, simple criteria for adiabatic exchange are derived and demonstrate that frequency sweeps commonly in use may not be adiabatic with regard to exchange unless the exchange rates are much larger than the relaxation rates. Otherwise, accurate assessment of the sensitivity to exchange dynamics will require numerical integration of the rate equations. Examples of this situation are given for experimentally relevant parameters believed to hold for in-vivo tissue. These results are of significance in the study of exchange induced contrast in magnetic resonance imaging.
Adiabatic approximation for the density matrix
NASA Astrophysics Data System (ADS)
Band, Yehuda B.
1992-05-01
An adiabatic approximation for the Liouville density-matrix equation which includes decay terms is developed. The adiabatic approximation employs the eigenvectors of the non-normal Liouville operator. The approximation is valid when there exists a complete set of eigenvectors of the non-normal Liouville operator (i.e., the eigenvectors span the density-matrix space), the time rate of change of the Liouville operator is small, and an auxiliary matrix is nonsingular. Numerical examples are presented involving efficient population transfer in a molecule by stimulated Raman scattering, with the intermediate level of the molecule decaying on a time scale that is fast compared with the pulse durations of the pump and Stokes fields. The adiabatic density-matrix approximation can be simply used to determine the density matrix for atomic or molecular systems interacting with cw electromagnetic fields when spontaneous emission or other decay mechanisms prevail.
Anderson localization makes adiabatic quantum optimization fail
Altshuler, Boris; Krovi, Hari; Roland, Jérémie
2010-01-01
Understanding NP-complete problems is a central topic in computer science (NP stands for nondeterministic polynomial time). This is why adiabatic quantum optimization has attracted so much attention, as it provided a new approach to tackle NP-complete problems using a quantum computer. The efficiency of this approach is limited by small spectral gaps between the ground and excited states of the quantum computer’s Hamiltonian. We show that the statistics of the gaps can be analyzed in a novel way, borrowed from the study of quantum disordered systems in statistical mechanics. It turns out that due to a phenomenon similar to Anderson localization, exponentially small gaps appear close to the end of the adiabatic algorithm for large random instances of NP-complete problems. This implies that unfortunately, adiabatic quantum optimization fails: The system gets trapped in one of the numerous local minima. PMID:20616043
Spontaneous emission in stimulated Raman adiabatic passage
Ivanov, P. A.; Vitanov, N. V.; Bergmann, K.
2005-11-15
This work explores the effect of spontaneous emission on the population transfer efficiency in stimulated Raman adiabatic passage (STIRAP). The approach uses adiabatic elimination of weakly coupled density matrix elements in the Liouville equation, from which a very accurate analytic approximation is derived. The loss of population transfer efficiency is found to decrease exponentially with the factor {omega}{sub 0}{sup 2}/{gamma}, where {gamma} is the spontaneous emission rate and {omega}{sub 0} is the peak Rabi frequency. The transfer efficiency increases with the pulse delay and reaches a steady value. For large pulse delay and large spontaneous emission rate STIRAP degenerates into optical pumping.
On black hole spectroscopy via adiabatic invariance
NASA Astrophysics Data System (ADS)
Jiang, Qing-Quan; Han, Yan
2012-12-01
In this Letter, we obtain the black hole spectroscopy by combining the black hole property of adiabaticity and the oscillating velocity of the black hole horizon. This velocity is obtained in the tunneling framework. In particular, we declare, if requiring canonical invariance, the adiabatic invariant quantity should be of the covariant form Iadia = ∮pi dqi. Using it, the horizon area of a Schwarzschild black hole is quantized independently of the choice of coordinates, with an equally spaced spectroscopy always given by ΔA = 8 π lp2 in the Schwarzschild and Painlevé coordinates.
Complexity of the Quantum Adiabatic Algorithm
NASA Technical Reports Server (NTRS)
Hen, Itay
2013-01-01
The Quantum Adiabatic Algorithm (QAA) has been proposed as a mechanism for efficiently solving optimization problems on a quantum computer. Since adiabatic computation is analog in nature and does not require the design and use of quantum gates, it can be thought of as a simpler and perhaps more profound method for performing quantum computations that might also be easier to implement experimentally. While these features have generated substantial research in QAA, to date there is still a lack of solid evidence that the algorithm can outperform classical optimization algorithms.
Adiabatic approximation for nucleus-nucleus scattering
Johnson, R.C.
2005-10-14
Adiabatic approximations to few-body models of nuclear scattering are described with emphasis on reactions with deuterons and halo nuclei (frozen halo approximation) as projectiles. The different ways the approximation should be implemented in a consistent theory of elastic scattering, stripping and break-up are explained and the conditions for the theory's validity are briefly discussed. A formalism which links few-body models and the underlying many-body system is outlined and the connection between the adiabatic and CDCC methods is reviewed.
NASA Astrophysics Data System (ADS)
Alijah, Alexander; Kokoouline, Viatcheslav
2015-10-01
Vibrational energies and wave functions of the triplet state of the H3+ ion have been determined. In the calculations, the ground and first excited triplet electronic states are included as well as the most important part of the non-Born-Oppenheimer coupling between them. The diabatization procedure proposed by Longuet-Higgins is then applied to transform the two adiabatic ab initio potential energy surfaces of the triplet-H3+ state into a 2 × 2 diabatic matrix. The diabatization takes into account the effect of the geometrical phase due to the conical intersection between the two adiabatic potential surfaces. The results are compared to the calculation involving only the lowest adiabatic potential energy surface of the triplet-H3+ ion and neglecting the geometrical phase. The energy difference between results with and without the non-adiabatic coupling and the geometrical phase is about one wave number for the lowest vibrational levels.
Modeling of the Adiabatic and Isothermal Methanation Process
NASA Astrophysics Data System (ADS)
Porubova, Jekaterina; Bazbauers, Gatis; Markova, Darja
2011-01-01
Increased use of biomass offers one of the ways to reduce anthropogenic impact on the environment. Using various biomass conversion processes, it is possible to obtain different types of fuels: • solid, e.g. bio-carbon; • liquid, e.g. biodiesel and ethanol; • gaseous, e.g. biomethane. Biomethane can be used in the transport and energy sector, and the total methane production efficiency can reach 65%. By modeling adiabatic and isothermal methanation processes, the most effective one from the methane production point of view is defined. Influence of the process parameters on the overall efficiency of the methane production is determined.
Theoretical studies of intersystem crossing effects in the O(3P, 1D)+H2 reaction
NASA Astrophysics Data System (ADS)
Maiti, Biswajit; Schatz, George C.
2003-12-01
We have studied the influence of intersystem crossing on the reaction dynamics of the O+H2 reaction by performing trajectory surface hopping (TSH) calculations with accurate potential-energy surfaces and global spin-orbit coupling surfaces that we have generated using a four state model proposed by Hoffmann and Schatz. In the TSH calculations, we develop a new mixed representation that treats the reactant and product asymptotes in the adiabatic representation, and the singlet-triplet crossing region in the diabatic representation. This representation thus correctly describes O and OH fine structure-resolved cross sections, and it also treats intersystem crossing effects arising from the singlet-triplet crossing. Our calculations are based on the 1 3A' and 1 3A″ states of Walch and Kuppermann, and the 1 1A' state of Dobbyn and Knowles. The globally determined spin-orbit coupling matrix is derived from complete active space self-consistent field calculations using the two-electron Breit-Pauli Hamiltonian. Our dynamics calculations show that the triplet O+H2 cross section is modestly increased (up to 20% at collision energies >10 kcal/mol above the reactive threshold) by intersystem crossing, and product rotational excitation is also increased. In addition, we find that the OH spin-orbit distributions favor the 2Π3/2 state by a 2:1 ratio over 2Π1/2. This result is consistent with observations for O atom reactions with alkanes.
Adiabatic Compression in a Fire Syringe.
ERIC Educational Resources Information Center
Hayn, Carl H.; Baird, Scott C.
1985-01-01
Suggests using better materials in fire syringes to obtain more effective results during demonstrations which show the elevation in temperature upon a very rapid (adiabatic) compression of air. Also describes an experiment (using ignition temperatures) which introduces students to the use of thermocouples for high temperature measurements. (DH)
Apparatus to Measure Adiabatic and Isothermal Processes.
ERIC Educational Resources Information Center
Lamb, D. W.; White, G. M.
1996-01-01
Describes a simple manual apparatus designed to serve as an effective demonstration of the differences between isothermal and adiabatic processes for the general or elementary physics student. Enables students to verify Boyle's law for slow processes and identify the departure from this law for rapid processes and can also be used to give a clear…
Communication: Adiabatic and non-adiabatic electron-nuclear motion: Quantum and classical dynamics
NASA Astrophysics Data System (ADS)
Albert, Julian; Kaiser, Dustin; Engel, Volker
2016-05-01
Using a model for coupled electronic-nuclear motion we investigate the range from negligible to strong non-adiabatic coupling. In the adiabatic case, the quantum dynamics proceeds in a single electronic state, whereas for strong coupling a complete transition between two adiabatic electronic states takes place. It is shown that in all coupling regimes the short-time wave-packet dynamics can be described using ensembles of classical trajectories in the phase space spanned by electronic and nuclear degrees of freedom. We thus provide an example which documents that the quantum concept of non-adiabatic transitions is not necessarily needed if electronic and nuclear motion is treated on the same footing.
Adiabatic circuits: converter for static CMOS signals
NASA Astrophysics Data System (ADS)
Fischer, J.; Amirante, E.; Bargagli-Stoffi, A.; Schmitt-Landsiedel, D.
2003-05-01
Ultra low power applications can take great advantages from adiabatic circuitry. In this technique a multiphase system is used which consists ideally of trapezoidal voltage signals. The input signals to be processed will often come from a function block realized in static CMOS. The static rectangular signals must be converted for the oscillating multiphase system of the adiabatic circuitry. This work shows how to convert the input signals to the proposed pulse form which is synchronized to the appropriate supply voltage. By means of adder structures designed for a 0.13µm technology in a 4-phase system there will be demonstrated, which additional circuits are necessary for the conversion. It must be taken into account whether the data arrive in parallel or serial form. Parallel data are all in one phase and therefore it is advantageous to use an adder structure with a proper input stage, e.g. a Carry Lookahead Adder (CLA). With a serial input stage it is possible to read and to process four signals during one cycle due to the adiabatic 4-phase system. Therefore input signals with a frequency four times higher than the adiabatic clock frequency can be used. This reduces the disadvantage of the slow clock period typical for adiabatic circuits. By means of an 8 bit Ripple Carry Adder (8 bit RCA) the serial reading will be introduced. If the word width is larger than 4 bits the word can be divided in 4 bit words which are processed in parallel. This is the most efficient way to minimize the number of input lines and pads. At the same time a high throughput is achieved.
Adiabatic burst evaporation from bicontinuous nanoporous membranes
Ichilmann, Sachar; Rücker, Kerstin; Haase, Markus; Enke, Dirk
2015-01-01
Evaporation of volatile liquids from nanoporous media with bicontinuous morphology and pore diameters of a few 10 nm is an ubiquitous process. For example, such drying processes occur during syntheses of nanoporous materials by sol–gel chemistry or by spinodal decomposition in the presence of solvents as well as during solution impregnation of nanoporous hosts with functional guests. It is commonly assumed that drying is endothermic and driven by non-equilibrium partial pressures of the evaporating species in the gas phase. We show that nearly half of the liquid evaporates in an adiabatic mode involving burst-like liquid-to-gas conversions. During single adiabatic burst evaporation events liquid volumes of up to 107 μm3 are converted to gas. The adiabatic liquid-to-gas conversions occur if air invasion fronts get unstable because of the built-up of high capillary pressures. Adiabatic evaporation bursts propagate avalanche-like through the nanopore systems until the air invasion fronts have reached new stable configurations. Adiabatic cavitation bursts thus compete with Haines jumps involving air invasion front relaxation by local liquid flow without enhanced mass transport out of the nanoporous medium and prevail if the mean pore diameter is in the range of a few 10 nm. The results reported here may help optimize membrane preparation via solvent-based approaches, solution-loading of nanopore systems with guest materials as well as routine use of nanoporous membranes with bicontinuous morphology and may contribute to better understanding of adsorption/desorption processes in nanoporous media. PMID:25926406
Adiabatic evolution of an irreversible two level system
Kvitsinsky, A.; Putterman, S. )
1991-05-01
The adiabatic dynamics of a two level atom with spontaneous decay is studied. The existence of a complex adiabatic phase shift is established: The real part being the usual Berry's phase. A closed-form expression for this phase and the adiabatic transition amplitudes is obtained. Incorporation of a finite preparation time for the initial state yields a new asymptotic form for the adiabatic transition amplitudes which is significantly different from the standard Landau--Zener--Dykhne formula.
Wu, Shuang; Zhong, Fangfang; Zhao, Jianzhang; Guo, Song; Yang, Wenbo; Fyles, Tom
2015-05-21
A triad based on naphthalenediimides (NDI) was prepared to study the intersystem crossing (ISC), the fluorescence-resonance-energy-transfer (FRET), as well as the photoinduced electron transfer (PET) processes. In the triad, the 2-bromo-6-alkylaminoNDI moiety was used as singlet energy donor and the spin converter, whereas 2,6-dialkylaminoNDI was used as the singlet/triplet energy acceptor. This unique structural protocol and thus alignment of the energy levels ensures the competing ISC and FRET in the triad. The photophysical properties of the triad and the reference compounds were studied with steady-state UV-vis absorption spectra, fluorescence spectra, nanosecond transient absorption spectra, cyclic voltammetry, and DFT/TDDFT calculations. FRET was confirmed with steady-state UV-vis absorption and fluorescence spectroscopy. Intramolecular electron transfer was observed in polar solvents, demonstrated by the quenching of both the fluorescence and triplet state of the energy acceptor. Nanosecond transient absorption spectroscopy shows that the T1 state of the triad is exclusively localized on the 2,6-dialkylaminoNDI moiety in the triad upon selective photoexcitation into the energy donor, which indicates the intramolecular triplet state energy transfer. The intermolecular triplet state energy transfer between the two reference compounds was investigated with nanosecond transient absorption spectroscopy. The photophysical properties were rationalized by TDDFT calculations. PMID:25919420
Ghaderi, Nima
2016-03-28
Expressions for a K-adiabatic master equation for a bimolecular recombination rate constant krec are derived for a bimolecular reaction forming a complex with a single well or complexes with multiple well, where K is the component of the total angular momentum along the axis of least moment of inertia of the recombination product. The K-active master equation is also considered. The exact analytic solutions, i.e., the K-adiabatic and K-active steady-state population distribution function of reactive complexes, g(EJK) and g(EJ), respectively, are derived for the K-adiabatic and K-active master equation cases using properties of inhomogeneous integral equations (Fredholm type). The solutions accommodate arbitrary intermolecular energy transfer models, e.g., the single exponential, double exponential, Gaussian, step-ladder, and near-singularity models. At the high pressure limit, the krec for both the K-adiabatic and K-active master equations reduce, respectively, to the K-adiabatic and K-active bimolecular Rice-Ramsperger-Kassel-Marcus theory (high pressure limit expressions). Ozone and its formation from O + O2 are known to exhibit an adiabatic K. The ratio of the K-adiabatic to the K-active recombination rate constants for ozone formation at the high pressure limit is calculated to be ∼0.9 at 300 K. Results on the temperature and pressure dependence of the recombination rate constants and populations of O3 will be presented elsewhere. PMID:27036434
NASA Astrophysics Data System (ADS)
Ghaderi, Nima
2016-03-01
Expressions for a K-adiabatic master equation for a bimolecular recombination rate constant krec are derived for a bimolecular reaction forming a complex with a single well or complexes with multiple well, where K is the component of the total angular momentum along the axis of least moment of inertia of the recombination product. The K-active master equation is also considered. The exact analytic solutions, i.e., the K-adiabatic and K-active steady-state population distribution function of reactive complexes, g(EJK) and g(EJ), respectively, are derived for the K-adiabatic and K-active master equation cases using properties of inhomogeneous integral equations (Fredholm type). The solutions accommodate arbitrary intermolecular energy transfer models, e.g., the single exponential, double exponential, Gaussian, step-ladder, and near-singularity models. At the high pressure limit, the krec for both the K-adiabatic and K-active master equations reduce, respectively, to the K-adiabatic and K-active bimolecular Rice-Ramsperger-Kassel-Marcus theory (high pressure limit expressions). Ozone and its formation from O + O2 are known to exhibit an adiabatic K. The ratio of the K-adiabatic to the K-active recombination rate constants for ozone formation at the high pressure limit is calculated to be ˜0.9 at 300 K. Results on the temperature and pressure dependence of the recombination rate constants and populations of O3 will be presented elsewhere.
Rotation-vibrational states of H3+ and the adiabatic approximation.
Alijah, Alexander; Hinze, Juergen
2006-11-15
We discuss recent progress in the calculation and identification of rotation-vibrational states of H3+ at intermediate energies up to 13,000 cm(-1). Our calculations are based on the potential energy surface of Cencek et al. which is of sub-microhartree accuracy. As this surface includes diagonal adiabatic and relativistic corrections to the fixed nuclei electronic energies, the remaining discrepancies between our calculated and experimental data should be due to the neglect of non-adiabatic coupling to excited electronic states in the calculations. To account for this, our calculated energy values were adjusted empirically by a simple correction formula. Based on our understanding of the adiabatic approximation, we suggest two new approaches to account for the off-diagonal adiabatic correction, which should work; however, they have not been tested yet for H3+. Theoretical predictions made for the above-barrier energy region of recent experimental interest are accurate to 0.35 cm(-1) or better. PMID:17015396
Adiabatic Far Field Sub-Diffraction Imaging
Cang, Hu; Salandrino, Alessandro; Wang, Yuan; Zhang, Xiang
2015-01-01
The limited resolution of a conventional optical imaging system stems from the fact that the fine feature information of an object is carried by evanescent waves, which exponentially decay in space thus cannot reach the imaging plane. We introduce here a new concept of adiabatic lens, which utilizes a geometrically conformal surface to mediate the interference of slowly decompressed electromagnetic waves at far field to form images. The decompression is satisfying an adiabatic condition, and by bridging the gap between far field and near field, it allows far field optical systems to project an image of the near field features directly. Using these designs, we demonstrated the magnification can be up to 20 times and it is possible to achieve sub-50nm imaging resolution in visible. Our approach provides a means to extend the domain of geometrical optics to a deep sub-wavelength scale. PMID:26258769
Shortcuts to adiabaticity from linear response theory.
Acconcia, Thiago V; Bonança, Marcus V S; Deffner, Sebastian
2015-10-01
A shortcut to adiabaticity is a finite-time process that produces the same final state as would result from infinitely slow driving. We show that such shortcuts can be found for weak perturbations from linear response theory. With the help of phenomenological response functions, a simple expression for the excess work is found-quantifying the nonequilibrium excitations. For two specific examples, i.e., the quantum parametric oscillator and the spin 1/2 in a time-dependent magnetic field, we show that finite-time zeros of the excess work indicate the existence of shortcuts. Finally, we propose a degenerate family of protocols, which facilitates shortcuts to adiabaticity for specific and very short driving times. PMID:26565209
Trapped Ion Quantum Computation by Adiabatic Passage
Feng Xuni; Wu Chunfeng; Lai, C. H.; Oh, C. H.
2008-11-07
We propose a new universal quantum computation scheme for trapped ions in thermal motion via the technique of adiabatic passage, which incorporates the advantages of both the adiabatic passage and the model of trapped ions in thermal motion. Our scheme is immune from the decoherence due to spontaneous emission from excited states as the system in our scheme evolves along a dark state. In our scheme the vibrational degrees of freedom are not required to be cooled to their ground states because they are only virtually excited. It is shown that the fidelity of the resultant gate operation is still high even when the magnitude of the effective Rabi frequency moderately deviates from the desired value.
Shortcuts to adiabaticity from linear response theory
NASA Astrophysics Data System (ADS)
Acconcia, Thiago V.; Bonança, Marcus V. S.; Deffner, Sebastian
2015-10-01
A shortcut to adiabaticity is a finite-time process that produces the same final state as would result from infinitely slow driving. We show that such shortcuts can be found for weak perturbations from linear response theory. With the help of phenomenological response functions, a simple expression for the excess work is found—quantifying the nonequilibrium excitations. For two specific examples, i.e., the quantum parametric oscillator and the spin 1/2 in a time-dependent magnetic field, we show that finite-time zeros of the excess work indicate the existence of shortcuts. Finally, we propose a degenerate family of protocols, which facilitates shortcuts to adiabaticity for specific and very short driving times.
Shortcuts to adiabaticity from linear response theory
Acconcia, Thiago V.; Bonança, Marcus V. S.; Deffner, Sebastian
2015-10-23
A shortcut to adiabaticity is a finite-time process that produces the same final state as would result from infinitely slow driving. We show that such shortcuts can be found for weak perturbations from linear response theory. Moreover, with the help of phenomenological response functions, a simple expression for the excess work is found—quantifying the nonequilibrium excitations. For two specific examples, i.e., the quantum parametric oscillator and the spin 1/2 in a time-dependent magnetic field, we show that finite-time zeros of the excess work indicate the existence of shortcuts. We finally propose a degenerate family of protocols, which facilitates shortcuts to adiabaticity for specific and very short driving times.
Shortcuts to adiabaticity from linear response theory
Acconcia, Thiago V.; Bonança, Marcus V. S.; Deffner, Sebastian
2015-10-23
A shortcut to adiabaticity is a finite-time process that produces the same final state as would result from infinitely slow driving. We show that such shortcuts can be found for weak perturbations from linear response theory. Moreover, with the help of phenomenological response functions, a simple expression for the excess work is found—quantifying the nonequilibrium excitations. For two specific examples, i.e., the quantum parametric oscillator and the spin 1/2 in a time-dependent magnetic field, we show that finite-time zeros of the excess work indicate the existence of shortcuts. We finally propose a degenerate family of protocols, which facilitates shortcuts tomore » adiabaticity for specific and very short driving times.« less
Adiabatic Quantization of Andreev Quantum Billiard Levels
NASA Astrophysics Data System (ADS)
Silvestrov, P. G.; Goorden, M. C.; Beenakker, C. W.
2003-03-01
We identify the time T between Andreev reflections as a classical adiabatic invariant in a ballistic chaotic cavity (Lyapunov exponent λ), coupled to a superconductor by an N-mode constriction. Quantization of the adiabatically invariant torus in phase space gives a discrete set of periods Tn, which in turn generate a ladder of excited states ɛnm=(m+1/2)πℏ/Tn. The largest quantized period is the Ehrenfest time T0=λ-1ln(N. Projection of the invariant torus onto the coordinate plane shows that the wave functions inside the cavity are squeezed to a transverse dimension W/(N), much below the width W of the constriction.
Adiabatic state preparation study of methylene
Veis, Libor Pittner, Jiří
2014-06-07
Quantum computers attract much attention as they promise to outperform their classical counterparts in solving certain type of problems. One of them with practical applications in quantum chemistry is simulation of complex quantum systems. An essential ingredient of efficient quantum simulation algorithms are initial guesses of the exact wave functions with high enough fidelity. As was proposed in Aspuru-Guzik et al. [Science 309, 1704 (2005)], the exact ground states can in principle be prepared by the adiabatic state preparation method. Here, we apply this approach to preparation of the lowest lying multireference singlet electronic state of methylene and numerically investigate preparation of this state at different molecular geometries. We then propose modifications that lead to speeding up the preparation process. Finally, we decompose the minimal adiabatic state preparation employing the direct mapping in terms of two-qubit interactions.
Adiabatic Quantum Simulation of Quantum Chemistry
Babbush, Ryan; Love, Peter J.; Aspuru-Guzik, Alán
2014-01-01
We show how to apply the quantum adiabatic algorithm directly to the quantum computation of molecular properties. We describe a procedure to map electronic structure Hamiltonians to 2-body qubit Hamiltonians with a small set of physically realizable couplings. By combining the Bravyi-Kitaev construction to map fermions to qubits with perturbative gadgets to reduce the Hamiltonian to 2-body, we obtain precision requirements on the coupling strengths and a number of ancilla qubits that scale polynomially in the problem size. Hence our mapping is efficient. The required set of controllable interactions includes only two types of interaction beyond the Ising interactions required to apply the quantum adiabatic algorithm to combinatorial optimization problems. Our mapping may also be of interest to chemists directly as it defines a dictionary from electronic structure to spin Hamiltonians with physical interactions. PMID:25308187
Pulse sequences in photoassociation via adiabatic passage
NASA Astrophysics Data System (ADS)
Li, Xuan; Dupre, William; Parker, Gregory A.
2012-07-01
We perform a detailed study of pulse sequences in a photoassociation via adiabatic passage (PAP) process to transfer population from an ensemble of ultracold atomic clouds to a vibrationally cold molecular state. We show that an appreciable final population of ultracold NaCs molecules can be achieved with optimized pulses in either the ‘counter-intuitive’ (tP > tS) or ‘intuitive’ (tP < tS) PAP pulse sequences, with tP and tS denoting the temporal centers of the pump and Stokes pulses, respectively. By investigating the dependence of the reactive yield on pulse sequences, in a wide range of tP-tS, we show that there is not a fundamental preference to either pulse sequence in a PAP process. We explain this no-sequence-preference phenomenon by analyzing a multi-bound model so that an analogy can be drawn to the conventional stimulated Raman adiabatic passage.
Adiabatic charging of nickel-hydrogen batteries
NASA Technical Reports Server (NTRS)
Lurie, Chuck; Foroozan, S.; Brewer, Jeff; Jackson, Lorna
1995-01-01
Battery management during prelaunch activities has always required special attention and careful planning. The transition from nickel-cadium to nickel-hydrogen batteries, with their high self discharge rate and lower charge efficiency, as well as longer prelaunch scenarios, has made this aspect of spacecraft battery management even more challenging. The AXAF-I Program requires high battery state of charge at launch. The use of active cooling, to ensure efficient charging, was considered and proved to be difficult and expensive. Alternative approaches were evaluated. Optimized charging, in the absence of cooling, appeared promising and was investigated. Initial testing was conducted to demonstrate the feasibility of the 'Adiabatic Charging' approach. Feasibility was demonstrated and additional testing performed to provide a quantitative, parametric data base. The assumption that the battery is in an adiabatic environment during prelaunch charging is a conservative approximation because the battery will transfer some heat to its surroundings by convective air cooling. The amount is small compared to the heat dissipated during battery overcharge. Because the battery has a large thermal mass, substantial overcharge can occur before the cells get too hot to charge efficiently. The testing presented here simulates a true adiabatic environment. Accordingly the data base may be slightly conservative. The adiabatic charge methodology used in this investigation begins with stabilizing the cell at a given starting temperature. The cell is then fully insulated on all sides. Battery temperature is carefully monitored and the charge terminated when the cell temperature reaches 85 F. Charging has been evaluated with starting temperatures from 55 to 75 F.
Advanced Adiabatic Demagnetization Refrigerators for Continuous Cooling
NASA Technical Reports Server (NTRS)
Chu, Paul C. W.
2004-01-01
The research at Houston was focused on optimizing the design of superconducting magnets for advanced adiabatic demagnetization refrigerators (ADRs), assessing the feasibility of using high temperature superconducting (HTS) magnets in ADRs in the future, and developing techniques to deposit HTS thin and thick films on high strength, low thermal conductivity substrates for HTS magnet leads. Several approaches have been tested for the suggested superconducting magnets.
Siphon flows in isolated magnetic flux tubes. II - Adiabatic flows
NASA Technical Reports Server (NTRS)
Montesinos, Benjamin; Thomas, John H.
1989-01-01
This paper extends the study of steady siphon flows in isolated magnetic flux tubes surrounded by field-free gas to the case of adiabatic flows. The basic equations governing steady adiabatic siphon flows in a thin, isolated magnetic flux tube are summarized, and qualitative features of adiabatic flows in elevated, arched flux tubes are discussed. The equations are then cast in nondimensional form and the results of numerical computations of adiabatic siphon flows in arched flux tubes are presented along with comparisons between isothermal and adiabatic flows. The effects of making the interior of the flux tube hotter or colder than the surrounding atmosphere at the upstream footpoint of the arch is considered. In this case, is it found that the adiabatic flows are qualitatively similar to the isothermal flows, with adiabatic cooling producing quantitative differences. Critical flows can produce a bulge point in the rising part of the arch and a concentration of magnetic flux above the bulge point.
Random matrix model of adiabatic quantum computing
Mitchell, David R.; Adami, Christoph; Lue, Waynn; Williams, Colin P.
2005-05-15
We present an analysis of the quantum adiabatic algorithm for solving hard instances of 3-SAT (an NP-complete problem) in terms of random matrix theory (RMT). We determine the global regularity of the spectral fluctuations of the instantaneous Hamiltonians encountered during the interpolation between the starting Hamiltonians and the ones whose ground states encode the solutions to the computational problems of interest. At each interpolation point, we quantify the degree of regularity of the average spectral distribution via its Brody parameter, a measure that distinguishes regular (i.e., Poissonian) from chaotic (i.e., Wigner-type) distributions of normalized nearest-neighbor spacings. We find that for hard problem instances - i.e., those having a critical ratio of clauses to variables - the spectral fluctuations typically become irregular across a contiguous region of the interpolation parameter, while the spectrum is regular for easy instances. Within the hard region, RMT may be applied to obtain a mathematical model of the probability of avoided level crossings and concomitant failure rate of the adiabatic algorithm due to nonadiabatic Landau-Zener-type transitions. Our model predicts that if the interpolation is performed at a uniform rate, the average failure rate of the quantum adiabatic algorithm, when averaged over hard problem instances, scales exponentially with increasing problem size.
Aspects of adiabatic population transfer and control
NASA Astrophysics Data System (ADS)
Demirplak, Mustafa
This thesis explores two different questions. The first question we answer is how to restore a given population transfer scenario given that it works efficiently in the adiabatic limit but fails because of lack of intensity and/or short duration. We derive a very simple algorithm to do this and apply it to both toy and realistic models. Two results emerge from this study. While the mathematical existence of the programme is certain it might not always be physically desirable. The restoration of adiabaticity is phase sensitive. The second question that is answered in this thesis is not how to invent new control paradigms, but rather what would happen to them in the presence of stochastic perturbers. We first use a phenomenological model to study the effect of stochastic dephasing on population transfer by stimulated Raman adiabatic passage. The results of this Monte Carlo calculation are qualitatively explained with a perturbation theoretical result in the dressed state basis. The reliability of our phenomenological model is questioned through a more rigorous hybrid quantal-classical simulation of controlled population transfer in HCl in Ar.
Non-adiabatic effect on quantum pumping
NASA Astrophysics Data System (ADS)
Uchiyama, Chikako
2014-03-01
We study quantum pumping for an anharmonic junction model which interacts with two kinds of bosonic environments. We provide an expression for the quantum pumping under a piecewise modulation of environmental temperatures with including non-adiabatic effect under Markovian approximation. The obtained formula is an extension of the one expressed with the geometrical phase(Phys. Rev. Lett. 104,170601 (2010)). This extension shows that the quantum pumping depends on the initial condition of the anharmonic junction just before the modulation, as well as the characteristic environmental parameters such as interaction strength and cut-off frequencies of spectral density other than the conditions of modulation. We clarify that the pumping current including non-adiabatic effect can be larger than that under the adiabatic condition. This means that we can find the optimal condition of the current by adjusting these parameters. (The article has been submitted as http://arxiv.org/submit/848201 and will be appeared soon.) This work is supported by a Grant-in-Aid for Scientific Research (B) (KAKENHI 25287098).
An adiabatic approximation for grain alignment theory
NASA Astrophysics Data System (ADS)
Roberge, W. G.
1997-10-01
The alignment of interstellar dust grains is described by the joint distribution function for certain `internal' and `external' variables, where the former describe the orientation of the axes of a grain with respect to its angular momentum, J, and the latter describe the orientation of J relative to the interstellar magnetic field. I show how the large disparity between the dynamical time-scales of the internal and external variables - which is typically 2-3 orders of magnitude - can be exploited to simplify calculations of the required distribution greatly. The method is based on an `adiabatic approximation' which closely resembles the Born-Oppenheimer approximation in quantum mechanics. The adiabatic approximation prescribes an analytic distribution function for the `fast' dynamical variables and a simplified Fokker-Planck equation for the `slow' variables which can be solved straightforwardly using various techniques. These solutions are accurate to O(epsilon), where epsilon is the ratio of the fast and slow dynamical time-scales. As a simple illustration of the method, I derive an analytic solution for the joint distribution established when Barnett relaxation acts in concert with gas damping. The statistics of the analytic solution agree with the results of laborious numerical calculations which do not exploit the adiabatic approximation.
An Adiabatic Approximation for Grain Alignment Theory
NASA Astrophysics Data System (ADS)
Roberge, W. G.
1997-12-01
The alignment of interstellar dust grains is described by the joint distribution function for certain ``internal'' and ``external'' variables, where the former describe the orientation of a grain's axes with respect to its angular momentum, J, and the latter describe the orientation of J relative to the interstellar magnetic field. I show how the large disparity between the dynamical timescales of the internal and external variables--- which is typically 2--3 orders of magnitude--- can be exploited to greatly simplify calculations of the required distribution. The method is based on an ``adiabatic approximation'' which closely resembles the Born-Oppenheimer approximation in quantum mechanics. The adiabatic approximation prescribes an analytic distribution function for the ``fast'' dynamical variables and a simplified Fokker-Planck equation for the ``slow'' variables which can be solved straightforwardly using various techniques. These solutions are accurate to cal {O}(epsilon ), where epsilon is the ratio of the fast and slow dynamical timescales. As a simple illustration of the method, I derive an analytic solution for the joint distribution established when Barnett relaxation acts in concert with gas damping. The statistics of the analytic solution agree with the results of laborious numerical calculations which do not exploit the adiabatic approximation.
NASA Technical Reports Server (NTRS)
Xu, Y. J.; Khandelwal, G. S.; Wilson, John W.
1989-01-01
A simple formula for the transition probability for electron exchange between unlike ions and atoms is established within the adiabatic approximation by employing the Linear Combination of Atomic Orbitals (LCAO) method. The formula also involves an adiabatic parameter, introduced by Massey, and thus the difficulties arising from the internal energy defect and the adiabatic approximation are avoided. Specific reactions Li(+++) + H to Li(++) + H(+) and Be(4+) + H to Be(3+) + H(+) are considered as examples. The calculated capture cross section results of the present work are compared with the experimental data and with the calculation of other authors over the velocity range of 10(7) cm/sec to 10(8) cm/sec.
Bending light via adiabatic optical transition in longitudinally modulated photonic lattices
Han, Bin; Xu, Lei; Dou, Yiling; Xu, Jingjun; Zhang, Guoquan
2015-01-01
Bending light in a controllable way is desired in various applications such as beam steering, navigating and cloaking. Different from the conventional way to bend light by refractive index gradient, transformation optics or special beams through wavefront design such as Airy beams and surface plasmons, we proposed a mechanism to bend light via resonant adiabatic optical transition between Floquet-Bloch (FB) modes from different FB bands in longitudinally modulated photonic lattices. The band structure of longitudinally modulated photonic lattices was calculated by employing the concept of quasi-energy based on the Floquet-Bloch theory, showing the existence of band discontinuities at specific resonant points which cannot be revealed by the coupled-mode theory. Interestingly, different FB bands can be seamlessly connected at these resonant points in longitudinally modulated photonic lattices driven by adiabatically varying the longitudinal modulation period along the propagation direction, which stimulates the adiabatic FB mode transition between different FB bands. PMID:26511890
Ionization Energy Measurements and Spectroscopy of HfO and HfO^+
NASA Astrophysics Data System (ADS)
Merritt, J. M.; Bondybey, V. E.; Heaven, M. C.
2009-06-01
Rotationally resolved spectra of the HfO^+ cation have been recorded using the pulsed field ionization zero electron kinetic energy (PFI-ZEKE) technique. The F(0^+)← X^1Σ_g band system in HfO was resonantly excited to provide vibrational and rotational state selectivity in the two photon ionization process. Using the PFI-ZEKE technique a value of 7.91687(10) eV was determined for the ionization energy (IE) of HfO, 0.37 eV higher than the values reported previously using electron impact ionization measurements. Underestimation of the IE in the previous studies is attributed to ionization of thermally excited states. A progression in the HfO^+ stretching vibration up to ν^+ = 4 was observed in the PFI-ZEKE spectrum, allowing for determination of the ground electronic state vibrational frequency of ν_e = 1017.7(10) cm^{-1} and anharmonicity of ω_ex_e = 3.2(2) cm^{-1}. The rotational constant of HfO^+ was determined to be 0.403(5) cm^{-1}. Benchmark theoretical ab initio calculations were carried out in order to explore the effects of electron correlation on the predicted molecular properties. Survey scans utilizing laser induced fluorescence and resonance enhanced multiphoton ionization detection revealed many previously unassigned bands in the region of the F-X and G-X bands of HfO, which we attribute to nominally forbidden singlet - triplet transitions of HfO.
Heisenberg antiferromagnet on Cayley trees: Low-energy spectrum and even/odd site imbalance
NASA Astrophysics Data System (ADS)
Changlani, Hitesh J.; Ghosh, Shivam; Henley, Christopher L.; Läuchli, Andreas M.
2013-02-01
To understand the role of local sublattice imbalance in low-energy spectra of s=(1)/(2) quantum antiferromagnets, we study the s=(1)/(2) quantum nearest neighbor Heisenberg antiferromagnet on the coordination 3 Cayley tree. We perform many-body calculations using an implementation of the density matrix renormalization group (DMRG) technique for generic tree graphs. We discover that the bond-centered Cayley tree has a quasidegenerate set of a low-lying tower of states and an “anomalous” singlet-triplet finite-size gap scaling. For understanding the construction of the first excited state from the many-body ground state, we consider a wave function ansatz given by the single-mode approximation, which yields a high overlap with the DMRG wave function. Observing the ground-state entanglement spectrum leads us to a picture of the low-energy degrees of freedom being “giant spins” arising out of sublattice imbalance, which helps us analytically understand the scaling of the finite-size spin gap. The Schwinger-boson mean-field theory has been generalized to nonuniform lattices, and ground states have been found which are spatially inhomogeneous in the mean-field parameters.
Chirped Pulse Adiabatic Passage in CARS for Imaging of Biological Structure and Dynamics
Malinovskaya, Svetlana A.
2007-12-26
We propose the adiabatic passage control scheme implementing chirped femtosecond laser pulses to maximize coherence in a predetermined molecular vibrational mode using two-photon Raman transitions. We investigate vibrational energy relaxation and collisional dephasing as factors of coherence loss, and demonstrate the possibility for preventing decoherence by the chirped pulse train. The proposed method may be used to advance noninvasive biological imaging techniques.
NASA Astrophysics Data System (ADS)
Agostini, Federica; Abedi, Ali; Suzuki, Yasumitsu; Min, Seung Kyu; Maitra, Neepa T.; Gross, E. K. U.
2015-03-01
The Born-Oppenheimer (BO) approximation allows to visualize the coupled electron-nuclear dynamics in molecular systems as a set of nuclei moving on a single potential energy surface representing the effect of the electrons in a given eigenstate. Many interesting phenomena, however, such as vision or charge separation in organic photovoltaic materials, take place in conditions beyond its range of validity. Nevertheless, the basic construct of the adiabatic treatment, the BO potential energy surfaces, is employed to describe non-adiabatic processes and the full problem is represented in terms of adiabatic states and transitions among them in regions of strong non-adiabatic coupling. But the concept of single potential energy is lost. The alternative point of view arising in the framework of the exact factorization of the electron-nuclear wave function will be presented. A single, time-dependent, potential energy provides the force driving the nuclear motion and is adopted as starting point for the development of quantum-classical approximations to the full quantum mechanical problem.
Determination of caloric values of agricultural crops and crop waste by Adiabatic Bomb Calorimetry
Technology Transfer Automated Retrieval System (TEKTRAN)
Calorific values of agricultural crops and their waste were measured by adiabatic bomb calorimetry. Sustainable farming techniques require that all potential sources of revenue be utilized. A wide variety of biomass is beginning to be used as alternative fuels all over the world. The energy potentia...
FRW-type cosmologies with adiabatic matter creation
NASA Astrophysics Data System (ADS)
Lima, J. A. S.; Germano, A. S. M.; Abramo, L. R. W.
1996-04-01
Some properties of cosmological models with matter creation are investigated in the framework of the Friedmann-Robertson-Walker line element. For adiabatic matter creation, as developed by Prigogine and co-workers, we derive a simple expression relating the particle number density n and energy density ρ which holds regardless of the matter creation rate. The conditions to generate inflation are discussed and by considering the natural phenomenological matter creation rate ψ=3βnH, where β is a pure number of the order of unity and H is the Hubble parameter, a minimally modified hot big-bang model is proposed. The dynamic properties of such models can be deduced from the standard ones simply by replacing the adiabatic index γ of the equation of state by an effective parameter γ*=γ(1-β). The thermodynamic behavior is determined and it is also shown that ages large enough to agree with observations are obtained even given the high values of H suggested by recent measurements.
Highly parallel implementation of non-adiabatic Ehrenfest molecular dynamics
NASA Astrophysics Data System (ADS)
Kanai, Yosuke; Schleife, Andre; Draeger, Erik; Anisimov, Victor; Correa, Alfredo
2014-03-01
While the adiabatic Born-Oppenheimer approximation tremendously lowers computational effort, many questions in modern physics, chemistry, and materials science require an explicit description of coupled non-adiabatic electron-ion dynamics. Electronic stopping, i.e. the energy transfer of a fast projectile atom to the electronic system of the target material, is a notorious example. We recently implemented real-time time-dependent density functional theory based on the plane-wave pseudopotential formalism in the Qbox/qb@ll codes. We demonstrate that explicit integration using a fourth-order Runge-Kutta scheme is very suitable for modern highly parallelized supercomputers. Applying the new implementation to systems with hundreds of atoms and thousands of electrons, we achieved excellent performance and scalability on a large number of nodes both on the BlueGene based ``Sequoia'' system at LLNL as well as the Cray architecture of ``Blue Waters'' at NCSA. As an example, we discuss our work on computing the electronic stopping power of aluminum and gold for hydrogen projectiles, showing an excellent agreement with experiment. These first-principles calculations allow us to gain important insight into the the fundamental physics of electronic stopping.
Breakup of three particles within the adiabatic expansion method
NASA Astrophysics Data System (ADS)
Garrido, E.; Kievsky, A.; Viviani, M.
2014-07-01
General expressions for the breakup cross sections in the laboratory frame for 1+2 reactions are given in terms of the hyperspherical adiabatic basis. The three-body wave function is expanded in this basis and the corresponding hyperradial functions are obtained by solving a set of second order differential equations. The S matrix is computed by using two recently derived integral relations. Even though the method is shown to be well suited to describe 1+2 processes, there are particular configurations in the breakup channel (for example, those in which two particles move away close to each other in a relative zero-energy state) that need a huge number of basis states. This pathology manifests itself in the extremely slow convergence of the breakup amplitude in terms of the hyperspherical harmonic basis used to construct the adiabatic channels. To overcome this difficulty the breakup amplitude is extracted from an integral relation as well. For the sake of illustration, we consider neutron-deuteron scattering. The results are compared to the available benchmark calculations.
Novel latch for adiabatic quantum-flux-parametron logic
Takeuchi, Naoki Yamanashi, Yuki; Yoshikawa, Nobuyuki; Ortlepp, Thomas
2014-03-14
We herein propose the quantum-flux-latch (QFL) as a novel latch for adiabatic quantum-flux-parametron (AQFP) logic. A QFL is very compact and compatible with AQFP logic gates and can be read out in one clock cycle. Simulation results revealed that the QFL operates at 5 GHz with wide parameter margins of more than ±22%. The calculated energy dissipation was only ∼0.1 aJ/bit, which yields a small energy delay product of 20 aJ·ps. We also designed shift registers using QFLs to demonstrate more complex circuits with QFLs. Finally, we experimentally demonstrated correct operations of the QFL and a 1-bit shift register (a D flip-flop)
Do biomolecular ion-motive ATPase work as adiabatic pumps
NASA Astrophysics Data System (ADS)
Astumian, Raymond Dean
2001-03-01
Biomolecular ion pumps use chemical energy to pump ions from low to high chemical potential across a biological membrane. Experiments show that the chemical energy can be substituted by an external oscillating or stochastically fluctuating electric field. This result can be interpreted analogously to a mechanism for an adiabatic electron pump originally suggested by Thouless (PRB 27: 6083 (1983)) in which two system parameters are modulated out of phase with one another. In our model, internal relaxations of the protein (at least two with different time scales) provide a mechanism for transforming a single ac or stochastically fluctuating external signal into a two phase shifted outputs. For a sinusoidally oscillating electric field, the frequency response for the Sodium-Potassium ATPase for both sodium and rubidium (an analog of potassium) can be fit using a very simple expression with only one fit parameter. These results show how biomolecular pumps can be modelled at the mesoscopic level of detail.
Density Functional Model for Nondynamic and Strong Correlation.
Kong, Jing; Proynov, Emil
2016-01-12
A single-term density functional model for the left-right nondynamic/strong electron correlation is presented based on single-determinant Kohn-Sham density functional theory. It is derived from modeling the adiabatic connection for kinetic correlation energy based on physical arguments, with the correlation potential energy based on the Becke'13 model ( Becke, A.D. J. Chem. Phys . 2013 , 138 , 074109 ). This functional satisfies some known scaling relationships for correlation functionals. The fractional spin error is further reduced substantially with a new density-functional correction. Preliminary tests with self-consistent-field implementation show that the model, with only three empirical parameters, recovers the majority of left-right nondynamic/strong correlation upon bond dissociation and performs reasonably well for atomization energies and singlet-triplet energy splittings. This study also demonstrates the feasibility of developing DFT functionals for nondynamic and strong correlation within the single-determinant KS scheme. PMID:26636190
Observational tests of non-adiabatic Chaplygin gas
Carneiro, S.; Pigozzo, C. E-mail: cpigozzo@ufba.br
2014-10-01
In a previous paper [1] it was shown that any dark sector model can be mapped into a non-adiabatic fluid formed by two interacting components, one with zero pressure and the other with equation-of-state parameter ω = -1. It was also shown that the latter does not cluster and, hence, the former is identified as the observed clustering matter. This guarantees that the dark matter power spectrum does not suffer from oscillations or instabilities. It applies in particular to the generalised Chaplygin gas, which was shown to be equivalent to interacting models at both background and perturbation levels. In the present paper we test the non-adiabatic Chaplygin gas against the Hubble diagram of type Ia supernovae, the position of the first acoustic peak in the anisotropy spectrum of the cosmic microwave background and the linear power spectrum of large scale structures. We consider two different compilations of SNe Ia, namely the Constitution and SDSS samples, both calibrated with the MLCS2k2 fitter, and for the power spectrum we use the 2dFGRS catalogue. The model parameters to be adjusted are the present Hubble parameter, the present matter density and the Chaplygin gas parameter α. The joint analysis best fit gives α ≈ - 0.5, which corresponds to a constant-rate energy flux from dark energy to dark matter, with the dark energy density decaying linearly with the Hubble parameter. The ΛCDM model, equivalent to α = 0, stands outside the 3σ confidence interval.
Phase avalanches in near-adiabatic evolutions
Vertesi, T.; Englman, R.
2006-02-15
In the course of slow, nearly adiabatic motion of a system, relative changes in the slowness can cause abrupt and high magnitude phase changes, ''phase avalanches,'' superimposed on the ordinary geometric phases. The generality of this effect is examined for arbitrary Hamiltonians and multicomponent (>2) wave packets and is found to be connected (through the Blaschke term in the theory of analytic signals) to amplitude zeros in the lower half of the complex time plane. Motion on a nonmaximal circle on the Poincare-sphere suppresses the effect. A spectroscopic transition experiment can independently verify the phase-avalanche magnitudes.
Adiabatic chaos in the spin orbit problem
NASA Astrophysics Data System (ADS)
Benettin, Giancarlo; Guzzo, Massimiliano; Marini, Valerio
2008-05-01
We provide evidences that the angular momentum of a symmetric rigid body in a spin orbit resonance can perform large scale chaotic motions on time scales which increase polynomially with the inverse of the oblateness of the body. This kind of irregular precession appears as soon as the orbit of the center of mass is non-circular and the angular momentum of the body is far from the principal directions with minimum (maximum) moment of inertia. We also provide a quantitative explanation of these facts by using the theory of adiabatic invariants, and we provide numerical applications to the cases of the 1:1 and 1:2 spin orbit resonances.
Experimental breaking of an adiabatic invariant
NASA Astrophysics Data System (ADS)
Notte, J.; Fajans, J.; Chu, R.; Wurtele, J. S.
1993-06-01
When a cylindrical pure electron plasma is displaced from the center of the trap, it performs a bulk circular orbital motion known as the l=1 diocotron mode. The slow application of a perturbing potential to a patch on the trap wall distorts the orbit into a noncircular closed path. Experiments and a simple theoretical model indicate that the area by the loop is an adiabatic invariant. Detailed studies are made of the breaking of the invariant when perturbations are rapidly applied. When the perturbation is applied with discontinuous time derivatives, the invariant breaking greatly exceeds the predictions of the standard theory for smooth perturbations.
Adiabatic passage in the presence of noise
NASA Astrophysics Data System (ADS)
Noel, T.; Dietrich, M. R.; Kurz, N.; Shu, G.; Wright, J.; Blinov, B. B.
2012-02-01
We report on an experimental investigation of rapid adiabatic passage (RAP) in a trapped barium ion system. RAP is implemented on the transition from the 6S1/2 ground state to the metastable 5D5/2 level by applying a laser at 1.76 μm. We focus on the interplay of laser frequency noise and laser power in shaping the effectiveness of RAP, which is commonly assumed to be a robust tool for high-efficiency population transfer. However, we note that reaching high state transfer fidelity requires a combination of small laser linewidth and large Rabi frequency.
Adiabatic demagnetization refrigerator for space use
NASA Technical Reports Server (NTRS)
Serlemitsos, A. T.; Warner, B. A.; Castles, S.; Breon, S. R.; San Sebastian, M.; Hait, T.
1990-01-01
An Adiabatic Demagnetization Refrigerator (ADR) for space use is under development at NASA's Goddard Space Flight Center (GSFC). The breadboard ADR operated at 100 mK for 400 minutes. Some significant changes to that ADR, designed to eliminate shortcomings revealed during tests, are reported. To increase thermal contact, the ferric ammonium sulfate crystals were grown directly on gold-plated copper wires which serve as the thermal bus. The thermal link to the X-ray sensors was also markedly improved. To speed up the testing required to determine the best design parameters for the gas gap heat switch, the new heat switch has a modular design and is easy to disassemble.
An adiabatic demagnetization refrigerator for infrared bolometers
NASA Technical Reports Server (NTRS)
Britt, R. D.; Richards, P. L.
1981-01-01
Adiabatic demagnetization refrigerators have been built and installed in small portable liquid helium cryostats to test the feasibility of this method of cooling infrared bolometric detectors to temperatures below 0.3 K. Performance has been achieved which suggests that bolometer temperatures of 0.2 K can be maintained for periods of approximately 60 hours. Applications to sensitive infrared detection from ground-based telescopes and space satellites are discussed. Design data are given which permit the evaluation of refrigerator performance for a variety of design parameters.
Generalized Ramsey numbers through adiabatic quantum optimization
NASA Astrophysics Data System (ADS)
Ranjbar, Mani; Macready, William G.; Clark, Lane; Gaitan, Frank
2016-06-01
Ramsey theory is an active research area in combinatorics whose central theme is the emergence of order in large disordered structures, with Ramsey numbers marking the threshold at which this order first appears. For generalized Ramsey numbers r(G, H), the emergent order is characterized by graphs G and H. In this paper we: (i) present a quantum algorithm for computing generalized Ramsey numbers by reformulating the computation as a combinatorial optimization problem which is solved using adiabatic quantum optimization; and (ii) determine the Ramsey numbers r({{T}}m,{{T}}n) for trees of order m,n = 6,7,8 , most of which were previously unknown.
Decoherence in a scalable adiabatic quantum computer
Ashhab, S.; Johansson, J. R.; Nori, Franco
2006-11-15
We consider the effects of decoherence on Landau-Zener crossings encountered in a large-scale adiabatic-quantum-computing setup. We analyze the dependence of the success probability--i.e., the probability for the system to end up in its new ground state--on the noise amplitude and correlation time. We determine the optimal sweep rate that is required to maximize the success probability. We then discuss the scaling of decoherence effects with increasing system size. We find that those effects can be important for large systems, even if they are small for each of the small building blocks.
Local entanglement generation in the adiabatic regime
Cliche, M.; Veitia, Andrzej
2010-09-15
We study entanglement generation in a pair of qubits interacting with an initially correlated system. Using time-independent perturbation theory and the adiabatic theorem, we show conditions under which the qubits become entangled as the joint system evolves into the ground state of the interacting theory. We then apply these results to the case of qubits interacting with a scalar quantum field. We study three different variations of this setup; a quantum field subject to Dirichlet boundary conditions, a quantum field interacting with a classical potential, and a quantum field that starts in a thermal state.
Spatial adiabatic passage via interaction-induced band separation
NASA Astrophysics Data System (ADS)
Benseny, Albert; Gillet, Jérémie; Busch, Thomas
2016-03-01
The development of advanced quantum technologies and the quest for a deeper understanding of many-particle quantum mechanics requires control over the quantum state of interacting particles to a high degree of fidelity. However, the quickly increasing density of the spectrum, together with the appearance of crossings in time-dependent processes, makes any effort to control the system hard and resource intensive. Here we show that in trapped systems regimes can exist in which isolated energy bands appear that allow one to easily generalize known single-particle techniques. We demonstrate this for the well-known spatial adiabatic passage effect, which can control the center-of-mass state of atoms with high fidelity.
Hydroxylamine nitrate self-catalytic kinetics study with adiabatic calorimetry.
Liu, Lijun; Wei, Chunyang; Guo, Yuyan; Rogers, William J; Sam Mannan, M
2009-03-15
Hydroxylamine nitrate (HAN) is an important member of the hydroxylamine compound family with applications that include equipment decontamination in the nuclear industry and aqueous or solid propellants. Due to its instability and autocatalytic behavior, HAN has been involved in several incidents at the Hanford and Savannah River Site (SRS) [Technical Report on Hydroxylamine Nitrate, US Department of Energy, 1998]. Much research has been conducted on HAN in different areas, such as combustion mechanism, decomposition mechanism, and runaway behavior. However, the autocatalytic decomposition behavior of HAN at runaway stage has not been fully addressed due to its highly exothermic and rapid decomposition behavior. This work is focused on extracting HAN autocatalytic kinetics and analyzing HAN critical behavior from adiabatic calorimetry measurements. A lumped autocatalytic kinetic model for HAN and associated model parameters are determined. Also the storage and handling critical conditions of diluted HAN solution without metal presence are quantified. PMID:18639378
Laser-nucleus interactions: The quasi-adiabatic regime
NASA Astrophysics Data System (ADS)
Pálffy, Adriana; Buss, Oliver; Hoefer, Axel; Weidenmüller, Hans A.
2015-10-01
The interaction between nuclei and a strong zeptosecond laser pulse with coherent MeV photons is investigated theoretically. We provide a first semiquantitative study of the quasi-adiabatic regime where the photon absorption rate is comparable to the nuclear equilibration rate. In that regime, multiple photon absorption leads to the formation of a compound nucleus in the so-far unexplored regime of excitation energies several hundred MeV above the yrast line. The temporal dynamics of the process is investigated by means of a set of master equations that account for dipole absorption, stimulated dipole emission, neutron decay, and induced fission in a chain of nuclei. That set is solved numerically by means of state-of-the-art matrix exponential methods also used in nuclear fuel burn-up and radioactivity transport calculations. Our quantitative estimates predict the excitation path and range of nuclei reached by neutron decay and provide relevant information for the layout of future experiments.
Pitch-angle scattering of energetic particles with adiabatic focusing
Tautz, R. C.; Shalchi, A.; Dosch, A. E-mail: andreasm4@yahoo.com
2014-10-20
Understanding turbulent transport of charged particles in magnetized plasmas often requires a model for the description of random variations in the particle's pitch angle. The Fokker-Planck coefficient of pitch-angle scattering, which is used to describe scattering parallel to the mean magnetic field, is therefore of central importance. Whereas quasi-linear theory assumes a homogeneous mean magnetic field, such a condition is often not fulfilled, especially for high-energy particles. Here, a new derivation of the quasi-linear approach is given that is based on the unperturbed orbit found for an adiabatically focused mean magnetic field. The results show that, depending on the ratio of the focusing length and the particle's Larmor radius, the Fokker-Planck coefficient is significantly modified but agrees with the classical expression in the limit of a homogeneous mean magnetic field.
Model of TPTC Stirling engine with adiabatic working spaces
NASA Astrophysics Data System (ADS)
Renfroe, D. A.; Counts, M.
1988-10-01
A Stirling engine incorporating a phase-changing component of the working fluid has been modeled with the assumption that the compression and expansion space are adiabatic, and that the heat exchanger consists of a cooler, regenerator, and heater of finite size where the fluid follows an idealized temperature profile. Differential equations for the rate of change of mass in any cell and pressure over the entire engine were derived from the energy, continuity, state equations, and Dalton's law. From the simultaneous solution of these equations, all of the information necessary for calculation of power output and efficiency were obtained. Comparison of the results from this model with previous studies shows that the advantage of adding a phase-changing component to the working fluid may have been overstated.
Adiabatic entanglement in two-atom cavity QED
Lazarou, C.; Garraway, B. M.
2008-02-15
We analyze the problem of a single mode field interacting with a pair of two level atoms. The atoms enter and exit the cavity at different times. Instead of using constant coupling, we use time-dependent couplings which represent the spatial dependence of the mode. Although the system evolution is adiabatic for most of the time, a previously unstudied energy crossing plays a key role in the system dynamics when the atoms have a time delay. We show that conditional atom-cavity entanglement can be generated, while for large photon numbers the entangled system has a behavior which can be mapped onto the single atom Jaynes-Cummings model. Exploring the main features of this system we propose simple and fairly robust methods for entangling atoms independently of the cavity, for quantum state mapping, and for implementing SWAP and controlled-NOT (CNOT) gates with atomic qubits.
Geometrical representation of sum frequency generation and adiabatic frequency conversion
NASA Astrophysics Data System (ADS)
Suchowski, Haim; Oron, Dan; Arie, Ady; Silberberg, Yaron
2008-12-01
We present a geometrical representation of the process of sum frequency generation in the undepleted pump approximation, in analogy with the known optical Bloch equations. We use this analogy to propose a technique for achieving both high efficiency and large bandwidth in sum frequency conversion using the adiabatic inversion scheme. The process is analogous with rapid adiabatic passage in NMR, and adiabatic constraints are derived in this context. This adiabatic frequency conversion scheme is realized experimentally using an aperiodically poled potassium titanyl phosphate (KTP) device, where we achieved high efficiency signal-to-idler conversion over a bandwidth of 140nm .
On the Role of Prior Probability in Adiabatic Quantum Algorithms
NASA Astrophysics Data System (ADS)
Sun, Jie; Lu, Songfeng; Yang, Liping
2016-03-01
In this paper, we study the role of prior probability on the efficiency of quantum local adiabatic search algorithm. The following aspects for prior probability are found here: firstly, only the probabilities of marked states affect the running time of the adiabatic evolution; secondly, the prior probability can be used for improving the efficiency of the adiabatic algorithm; thirdly, like the usual quantum adiabatic evolution, the running time for the case of multiple solution states where the number of marked elements are smaller enough than the size of the set assigned that contains them can be significantly bigger than that of the case where the assigned set only contains all the marked states.
Qu, Chen; Bowman, Joel M
2016-07-14
Semiclassical quantization of vibrational energies, using adiabatic switching (AS), is applied to CH4 using a recent ab initio potential energy surface, for which exact quantum calculations of vibrational energies are available. Details of the present calculations, which employ a harmonic normal-mode zeroth-order Hamiltonian, emphasize the importance of transforming to the Eckart frame during the propagation of the adiabatically switched Hamiltonian. The AS energies for the zero-point, and fundamental excitations of two modes are in good agreement with the quantum ones. The use of AS in the context of quasi-classical trajectory calculations is revisited, following previous work reported in 1995, which did not recommend the procedure. We come to a different conclusion here. PMID:26881845
Adiabatic expansion of cosmic ray sources and the consequences for secondary antiprotons
NASA Technical Reports Server (NTRS)
Mauger, B. G.; Stephens, S. A.
1983-01-01
The low-energy antiproton flux measurement of Buffinton et al. (1981) is more than an order of magnitude higher than can be explained by interstellar production. It has been suggested that the excess antiprotons may be created by supernovae in very dense regions of ISM. These sources would provide the additional target material necessary to produce the excess cosmic ray antiprotons; in addition, adiabatic energy losses due to supernova expansion will increase the flux of low-energy antiprotons. The antiproton flux from such sources is examined here, with attention given to the energy loss effects of the adiabatic and collisional losses of both the primary and secondary cosmic ray fluxes. Ionization losses of the antiprotons are also considered.
Quantum Adiabatic Algorithms and Large Spin Tunnelling
NASA Technical Reports Server (NTRS)
Boulatov, A.; Smelyanskiy, V. N.
2003-01-01
We provide a theoretical study of the quantum adiabatic evolution algorithm with different evolution paths proposed in this paper. The algorithm is applied to a random binary optimization problem (a version of the 3-Satisfiability problem) where the n-bit cost function is symmetric with respect to the permutation of individual bits. The evolution paths are produced, using the generic control Hamiltonians H (r) that preserve the bit symmetry of the underlying optimization problem. In the case where the ground state of H(0) coincides with the totally-symmetric state of an n-qubit system the algorithm dynamics is completely described in terms of the motion of a spin-n/2. We show that different control Hamiltonians can be parameterized by a set of independent parameters that are expansion coefficients of H (r) in a certain universal set of operators. Only one of these operators can be responsible for avoiding the tunnelling in the spin-n/2 system during the quantum adiabatic algorithm. We show that it is possible to select a coefficient for this operator that guarantees a polynomial complexity of the algorithm for all problem instances. We show that a successful evolution path of the algorithm always corresponds to the trajectory of a classical spin-n/2 and provide a complete characterization of such paths.
Effect of the Heat Pipe Adiabatic Region.
Brahim, Taoufik; Jemni, Abdelmajid
2014-04-01
The main motivation of conducting this work is to present a rigorous analysis and investigation of the potential effect of the heat pipe adiabatic region on the flow and heat transfer performance of a heat pipe under varying evaporator and condenser conditions. A two-dimensional steady-state model for a cylindrical heat pipe coupling, for both regions, is presented, where the flow of the fluid in the porous structure is described by Darcy-Brinkman-Forchheimer model which accounts for the boundary and inertial effects. The model is solved numerically by using the finite volumes method, and a fortran code was developed to solve the system of equations obtained. The results show that a phase change can occur in the adiabatic region due to temperature gradient created in the porous structure as the heat input increases and the heat pipe boundary conditions change. A recirculation zone may be created at the condenser end section. The effect of the heat transfer rate on the vapor radial velocities and the performance of the heat pipe are discussed. PMID:24895467
Inertial effects in adiabatically driven flashing ratchets
NASA Astrophysics Data System (ADS)
Rozenbaum, Viktor M.; Makhnovskii, Yurii A.; Shapochkina, Irina V.; Sheu, Sheh-Yi; Yang, Dah-Yen; Lin, Sheng Hsien
2014-05-01
We study analytically the effect of a small inertial correction on the properties of adiabatically driven flashing ratchets. Parrondo's lemma [J. M. R. Parrondo, Phys. Rev. E 57, 7297 (1998), 10.1103/PhysRevE.57.7297] is generalized to include the inertial term so as to establish the symmetry conditions allowing directed motion (other than in the overdamped massless case) and to obtain a high-temperature expansion of the motion velocity for arbitrary potential profiles. The inertial correction is thus shown to enhance the ratchet effect at all temperatures for sawtooth potentials and at high temperatures for simple potentials described by the first two harmonics. With the special choice of potentials represented by at least the first three harmonics, the correction gives rise to the motion reversal in the high-temperature region. In the low-temperature region, inertia weakens the ratchet effect, with the exception of the on-off model, where diffusion is important. The directed motion adiabatically driven by potential sign fluctuations, though forbidden in the overdamped limit, becomes possible due to purely inertial effects in neither symmetric nor antisymmetric potentials, i.e., not for commonly used sawtooth and two-sinusoid profiles.
Adiabatic Mach-Zehnder Interferometry on a Quantized Bose-Josephson Junction
Lee, Chaohong
2006-10-13
We propose a scheme to achieve Mach-Zehnder interferometry using a quantized Bose-Josephson junction with a negative charging energy. The quantum adiabatic evolution through a dynamical bifurcation is used to accomplish the beam splitting and recombination. The negative charging energy ensures the existence of a path-entangled state which enhances the phase measurement precision to the Heisenberg limit. A feasible detection procedure is also presented. The scheme should be realizable with current technology.
Heats of Formation of Triplet Ethylene, Ethylidene, and Acetylene
Nguyen, M.T.; Matus, M.H.; Lester Jr, W.A.; Dixon, David A.
2007-06-28
Heats of formation of the lowest triplet state of ethylene and the ground triplet state of ethylidene have been predicted by high level electronic structure calculations. Total atomization energies obtained from coupled-cluster CCSD(T) energies extrapolated to the complete basis set limit using correlation consistent basis sets (CBS), plus additional corrections predict the following heats of formation in kcal/mol: Delta H0f(C2H4,3A1) = 80.1 at 0 K and 78.5 at 298 K, and Delta H0f(CH3CH,3A") = 86.8 at 0 K and 85.1 at 298 K, with an error of less than +-1.0 kcal/mol. The vertical and adiabatic singlet-triplet separation energies of ethylene were calculated as Delta ES-T,vert = 104.1 and Delta ES-T,adia = 65.8 kcal/mol. These results are in excellent agreement with recent quantum Monte Carlo (DMC) values of 103.5 +- 0.3 and 66.4 +- 0.3 kcal/mol. Both sets of computational values differ from the experimental estimate of 58 +- 3 kcal/mol for the adiabatic splitting. The computed singlet-triplet gap at 0 K for acetylene is Delta ES-T,adia(C2H2) = 90.5 kcal/mol, which is in notable disagreement with the experimental value of 82.6 kcal/mol. The heat of formation of the triplet is Delta H0f(C2H2,3B2) = 145.3 kcal/mol. There is a systematic underestimation of the singlet-triplet gaps in recent photodecomposition experiments by ~;;7 to 8 kcal/mol. For vinylidene, we predict Delta H0f(H2CC,1A1) = 98.8 kcal/mol at 298 K (exptl. 100.3 +- 4.0), Delta H0f(H2CC,3B2) = 146.2 at 298 K, and an energy gap Delta ES-T-adia(H2CC) = 47.7 kcal/mol.
Thermodynamics analysis of refinery sludge gasification in adiabatic updraft gasifier.
Ahmed, Reem; Sinnathambi, Chandra M; Eldmerdash, Usama; Subbarao, Duvvuri
2014-01-01
Limited information is available about the thermodynamic evaluation for biomass gasification process using updraft gasifier. Therefore, to minimize errors, the gasification of dry refinery sludge (DRS) is carried out in adiabatic system at atmospheric pressure under ambient air conditions. The objectives of this paper are to investigate the physical and chemical energy and exergy of product gas at different equivalent ratios (ER). It will also be used to determine whether the cold gas, exergy, and energy efficiencies of gases may be maximized by using secondary air injected to gasification zone under various ratios (0, 0.5, 1, and 1.5) at optimum ER of 0.195. From the results obtained, it is indicated that the chemical energy and exergy of producer gas are magnified by 5 and 10 times higher than their corresponding physical values, respectively. The cold gas, energy, and exergy efficiencies of DRS gasification are in the ranges of 22.9-55.5%, 43.7-72.4%, and 42.5-50.4%, respectively. Initially, all 3 efficiencies increase until they reach a maximum at the optimum ER of 0.195; thereafter, they decline with further increase in ER values. The injection of secondary air to gasification zone is also found to increase the cold gas, energy, and exergy efficiencies. A ratio of secondary air to primary air of 0.5 is found to be the optimum ratio for all 3 efficiencies to reach the maximum values. PMID:24672368
Thermodynamics Analysis of Refinery Sludge Gasification in Adiabatic Updraft Gasifier
Ahmed, Reem; Sinnathambi, Chandra M.; Eldmerdash, Usama; Subbarao, Duvvuri
2014-01-01
Limited information is available about the thermodynamic evaluation for biomass gasification process using updraft gasifier. Therefore, to minimize errors, the gasification of dry refinery sludge (DRS) is carried out in adiabatic system at atmospheric pressure under ambient air conditions. The objectives of this paper are to investigate the physical and chemical energy and exergy of product gas at different equivalent ratios (ER). It will also be used to determine whether the cold gas, exergy, and energy efficiencies of gases may be maximized by using secondary air injected to gasification zone under various ratios (0, 0.5, 1, and 1.5) at optimum ER of 0.195. From the results obtained, it is indicated that the chemical energy and exergy of producer gas are magnified by 5 and 10 times higher than their corresponding physical values, respectively. The cold gas, energy, and exergy efficiencies of DRS gasification are in the ranges of 22.9–55.5%, 43.7–72.4%, and 42.5–50.4%, respectively. Initially, all 3 efficiencies increase until they reach a maximum at the optimum ER of 0.195; thereafter, they decline with further increase in ER values. The injection of secondary air to gasification zone is also found to increase the cold gas, energy, and exergy efficiencies. A ratio of secondary air to primary air of 0.5 is found to be the optimum ratio for all 3 efficiencies to reach the maximum values. PMID:24672368
Sensitivity of inertial confinement fusion hot spot properties to the deuterium-tritium fuel adiabat
NASA Astrophysics Data System (ADS)
Melvin, J.; Lim, H.; Rana, V.; Cheng, B.; Glimm, J.; Sharp, D. H.; Wilson, D. C.
2015-02-01
We determine the dependence of key Inertial Confinement Fusion (ICF) hot spot simulation properties on the deuterium-tritium fuel adiabat, here modified by addition of energy to the cold shell. Variation of this parameter reduces the simulation to experiment discrepancy in some, but not all, experimentally inferred quantities. Using simulations with radiation drives tuned to match experimental shots N120321 and N120405 from the National Ignition Campaign (NIC), we carry out sets of simulations with varying amounts of added entropy and examine the sensitivities of important experimental quantities. Neutron yields, burn widths, hot spot densities, and pressures follow a trend approaching their experimentally inferred quantities. Ion temperatures and areal densities are sensitive to the adiabat changes, but do not necessarily converge to their experimental quantities with the added entropy. This suggests that a modification to the simulation adiabat is one of, but not the only explanation of the observed simulation to experiment discrepancies. In addition, we use a theoretical model to predict 3D mix and observe a slight trend toward less mixing as the entropy is enhanced. Instantaneous quantities are assessed at the time of maximum neutron production, determined dynamically within each simulation. These trends contribute to ICF science, as an effort to understand the NIC simulation to experiment discrepancy, and in their relation to the high foot experiments, which features a higher adiabat in the experimental design and an improved neutron yield in the experimental results.
Sensitivity of inertial confinement fusion hot spot properties to the deuterium-tritium fuel adiabat
Melvin, J.; Lim, H.; Rana, V.; Glimm, J.; Cheng, B.; Sharp, D. H.; Wilson, D. C.
2015-02-15
We determine the dependence of key Inertial Confinement Fusion (ICF) hot spot simulation properties on the deuterium-tritium fuel adiabat, here modified by addition of energy to the cold shell. Variation of this parameter reduces the simulation to experiment discrepancy in some, but not all, experimentally inferred quantities. Using simulations with radiation drives tuned to match experimental shots N120321 and N120405 from the National Ignition Campaign (NIC), we carry out sets of simulations with varying amounts of added entropy and examine the sensitivities of important experimental quantities. Neutron yields, burn widths, hot spot densities, and pressures follow a trend approaching their experimentally inferred quantities. Ion temperatures and areal densities are sensitive to the adiabat changes, but do not necessarily converge to their experimental quantities with the added entropy. This suggests that a modification to the simulation adiabat is one of, but not the only explanation of the observed simulation to experiment discrepancies. In addition, we use a theoretical model to predict 3D mix and observe a slight trend toward less mixing as the entropy is enhanced. Instantaneous quantities are assessed at the time of maximum neutron production, determined dynamically within each simulation. These trends contribute to ICF science, as an effort to understand the NIC simulation to experiment discrepancy, and in their relation to the high foot experiments, which features a higher adiabat in the experimental design and an improved neutron yield in the experimental results.
Shortcuts to adiabaticity in classical and quantum processes for scale-invariant driving
NASA Astrophysics Data System (ADS)
Deffner, Sebastian; Jarzynski, Christopher; Del Campo, Adolfo
2014-03-01
All real physical processes in classical as well as in quantum devices operate in finite-time. For most applications, however, adiabatic, i.e. infinitely-slow processes, are more favorable, as these do not cause unwanted, parasitic excitations. A shortcut to adiabaticity is a driving protocol which reproduces in a short time the same final state that would result from an adiabatic process. A particular powerful technique to engineer such shortcuts is transitionless quantum driving by means of counterdiabatic fields. However, determining closed form expressions for the counterdiabatic field has generally proven to be a daunting task. In this paper, we introduce a novel approach, with which we find the explicit form of the counterdiabatic driving field in arbitrary scale-invariant dynamical processes, encompassing expansions and transport. Our approach originates in the formalism of generating functions, and unifies previous approaches independently developed for classical and quantum systems. We show how this new approach allows to design shortcuts to adiabaticity for a large class of classical and quantum, single-particle, non-linear, and many-body systems. SD and CJ acknowledge support from the National Science Foundation (USA) under grant DMR-1206971. This research is further supported by the U.S Department of Energy through the LANL/LDRD Program and a LANL J. Robert Oppenheimer fellowship (AdC).
NASA Astrophysics Data System (ADS)
Mandrà, Salvatore; Guerreschi, Gian Giacomo; Aspuru-Guzik, Alán
2015-12-01
Adiabatic quantum optimization is a procedure to solve a vast class of optimization problems by slowly changing the Hamiltonian of a quantum system. The evolution time necessary for the algorithm to be successful scales inversely with the minimum energy gap encountered during the dynamics. Unfortunately, the direct calculation of the gap is strongly limited by the exponential growth in the dimensionality of the Hilbert space associated to the quantum system. Although many special-purpose methods have been devised to reduce the effective dimensionality, they are strongly limited to particular classes of problems with evident symmetries. Moreover, little is known about the computational power of adiabatic quantum optimizers in real-world conditions. Here we propose and implement a general purposes reduction method that does not rely on any explicit symmetry and which requires, under certain general conditions, only a polynomial amount of classical resources. Thanks to this method, we are able to analyze the performance of "nonideal" quantum adiabatic optimizers to solve the well-known Grover problem, namely the search of target entries in an unsorted database, in the presence of discrete local defects. In this case, we show that adiabatic quantum optimization, even if affected by random noise, is still potentially faster than any classical algorithm.
Wigner phase space distribution via classical adiabatic switching.
Bose, Amartya; Makri, Nancy
2015-09-21
Evaluation of the Wigner phase space density for systems of many degrees of freedom presents an extremely demanding task because of the oscillatory nature of the Fourier-type integral. We propose a simple and efficient, approximate procedure for generating the Wigner distribution that avoids the computational difficulties associated with the Wigner transform. Starting from a suitable zeroth-order Hamiltonian, for which the Wigner density is available (either analytically or numerically), the phase space distribution is propagated in time via classical trajectories, while the perturbation is gradually switched on. According to the classical adiabatic theorem, each trajectory maintains a constant action if the perturbation is switched on infinitely slowly. We show that the adiabatic switching procedure produces the exact Wigner density for harmonic oscillator eigenstates and also for eigenstates of anharmonic Hamiltonians within the Wentzel-Kramers-Brillouin (WKB) approximation. We generalize the approach to finite temperature by introducing a density rescaling factor that depends on the energy of each trajectory. Time-dependent properties are obtained simply by continuing the integration of each trajectory under the full target Hamiltonian. Further, by construction, the generated approximate Wigner distribution is invariant under classical propagation, and thus, thermodynamic properties are strictly preserved. Numerical tests on one-dimensional and dissipative systems indicate that the method produces results in very good agreement with those obtained by full quantum mechanical methods over a wide temperature range. The method is simple and efficient, as it requires no input besides the force fields required for classical trajectory integration, and is ideal for use in quasiclassical trajectory calculations. PMID:26395694
Wigner phase space distribution via classical adiabatic switching
Bose, Amartya; Makri, Nancy
2015-09-21
Evaluation of the Wigner phase space density for systems of many degrees of freedom presents an extremely demanding task because of the oscillatory nature of the Fourier-type integral. We propose a simple and efficient, approximate procedure for generating the Wigner distribution that avoids the computational difficulties associated with the Wigner transform. Starting from a suitable zeroth-order Hamiltonian, for which the Wigner density is available (either analytically or numerically), the phase space distribution is propagated in time via classical trajectories, while the perturbation is gradually switched on. According to the classical adiabatic theorem, each trajectory maintains a constant action if the perturbation is switched on infinitely slowly. We show that the adiabatic switching procedure produces the exact Wigner density for harmonic oscillator eigenstates and also for eigenstates of anharmonic Hamiltonians within the Wentzel-Kramers-Brillouin (WKB) approximation. We generalize the approach to finite temperature by introducing a density rescaling factor that depends on the energy of each trajectory. Time-dependent properties are obtained simply by continuing the integration of each trajectory under the full target Hamiltonian. Further, by construction, the generated approximate Wigner distribution is invariant under classical propagation, and thus, thermodynamic properties are strictly preserved. Numerical tests on one-dimensional and dissipative systems indicate that the method produces results in very good agreement with those obtained by full quantum mechanical methods over a wide temperature range. The method is simple and efficient, as it requires no input besides the force fields required for classical trajectory integration, and is ideal for use in quasiclassical trajectory calculations.
Wigner phase space distribution via classical adiabatic switching
NASA Astrophysics Data System (ADS)
Bose, Amartya; Makri, Nancy
2015-09-01
Evaluation of the Wigner phase space density for systems of many degrees of freedom presents an extremely demanding task because of the oscillatory nature of the Fourier-type integral. We propose a simple and efficient, approximate procedure for generating the Wigner distribution that avoids the computational difficulties associated with the Wigner transform. Starting from a suitable zeroth-order Hamiltonian, for which the Wigner density is available (either analytically or numerically), the phase space distribution is propagated in time via classical trajectories, while the perturbation is gradually switched on. According to the classical adiabatic theorem, each trajectory maintains a constant action if the perturbation is switched on infinitely slowly. We show that the adiabatic switching procedure produces the exact Wigner density for harmonic oscillator eigenstates and also for eigenstates of anharmonic Hamiltonians within the Wentzel-Kramers-Brillouin (WKB) approximation. We generalize the approach to finite temperature by introducing a density rescaling factor that depends on the energy of each trajectory. Time-dependent properties are obtained simply by continuing the integration of each trajectory under the full target Hamiltonian. Further, by construction, the generated approximate Wigner distribution is invariant under classical propagation, and thus, thermodynamic properties are strictly preserved. Numerical tests on one-dimensional and dissipative systems indicate that the method produces results in very good agreement with those obtained by full quantum mechanical methods over a wide temperature range. The method is simple and efficient, as it requires no input besides the force fields required for classical trajectory integration, and is ideal for use in quasiclassical trajectory calculations.
Quantum adiabatic algorithm for factorization and its experimental implementation.
Peng, Xinhua; Liao, Zeyang; Xu, Nanyang; Qin, Gan; Zhou, Xianyi; Suter, Dieter; Du, Jiangfeng
2008-11-28
We propose an adiabatic quantum algorithm capable of factorizing numbers, using fewer qubits than Shor's algorithm. We implement the algorithm in a NMR quantum information processor and experimentally factorize the number 21. In the range that our classical computer could simulate, the quantum adiabatic algorithm works well, providing evidence that the running time of this algorithm scales polynomially with the problem size. PMID:19113467
Kinetic Theory Derivation of the Adiabatic Law for Ideal Gases.
ERIC Educational Resources Information Center
Sobel, Michael I.
1980-01-01
Discusses how the adiabatic law for ideal gases can be derived from the assumption of a Maxwell-Boltzmann (or any other) distribution of velocities--in contrast to the usual derivations from thermodynamics alone, and the higher-order effect that leads to one-body viscosity. An elementary derivation of the adiabatic law is given. (Author/DS)
The Adiabatic Invariance of the Action Variable in Classical Dynamics
ERIC Educational Resources Information Center
Wells, Clive G.; Siklos, Stephen T. C.
2007-01-01
We consider one-dimensional classical time-dependent Hamiltonian systems with quasi-periodic orbits. It is well known that such systems possess an adiabatic invariant which coincides with the action variable of the Hamiltonian formalism. We present a new proof of the adiabatic invariance of this quantity and illustrate our arguments by means of…
Adiabatic theory for anisotropic cold molecule collisions
Pawlak, Mariusz; Shagam, Yuval; Narevicius, Edvardas; Moiseyev, Nimrod
2015-08-21
We developed an adiabatic theory for cold anisotropic collisions between slow atoms and cold molecules. It enables us to investigate the importance of the couplings between the projection states of the rotational motion of the atom about the molecular axis of the diatom. We tested our theory using the recent results from the Penning ionization reaction experiment {sup 4}He(1s2s {sup 3}S) + HD(1s{sup 2}) → {sup 4}He(1s{sup 2}) + HD{sup +}(1s) + e{sup −} [Lavert-Ofir et al., Nat. Chem. 6, 332 (2014)] and demonstrated that the couplings have strong effect on positions of shape resonances. The theory we derived provides cross sections which are in a very good agreement with the experimental findings.
An adiabatic demagnetization refrigerator for SIRTF
NASA Technical Reports Server (NTRS)
Timbie, P. T.; Bernstein, G. M.; Richards, P. L.
1989-01-01
An adiabatic demagnetization refrigerator (ADR) has been proposed to cool bolometric infrared detectors on the multiband imaging photometer of the Space Infrared Telescope Facility (SIRTF). One such refrigerator has been built which uses a ferric ammonium alum salt pill suspended by nylon threads in a 3-T solenoid. The resonant modes of this suspension are above 100 Hz. The heat leak to the salt pill is less than 0.5 microW. The system has a hold time at 0.1K of more than 12 h. The cold stage temperature is regulated with a feedback loop that controls the magnetic field. A second, similar refrigerator is being built at a SIRTF prototype to fly on a ballon-borne telescope. It will use a ferromagnetic shield. The possibility of using a high-Tc solenoid-actuated heat switch is also discussed.
Design of a spaceworthy adiabatic demagnetization refrigerator
NASA Technical Reports Server (NTRS)
Serlemitsos, A. T.; Kunes, E.; Sansebastian, M.
1992-01-01
A spaceworthy adiabatic demagnetization refrigerator (ADR) under development at NASA-Goddard is presented. A baseline model heat switch was tested extensively with an on/off ratio of about 10,000 and a parasitic heat leak of 10 micro-W. Data obtained from the breadboard models were used to design an ADR with improved structural integrity. The core of the ADR is the salt pill which consists of the paramagnetic salt crystal and the thermal bus. When a magnetic field is applied to the salt it forces the alignment of the magnetic moments, thereby decreasing the entropy of the salt. Preliminary tests results showed a net crystal mass of 680 g instead of the expected 740 g, which indicate that there are gaps in the salt pill. A partial fix was accomplished by sealing helium gas in the salt pill at a pressure of 2 bar, which improved the thermal contact during salt magnetization, at about 2 K.
Entropy in Adiabatic Regions of Convection Simulations
NASA Astrophysics Data System (ADS)
Tanner, Joel D.; Basu, Sarbani; Demarque, Pierre
2016-05-01
One of the largest sources of uncertainty in stellar models is caused by the treatment of convection in stellar envelopes. One-dimensional stellar models often make use of the mixing length or equivalent approximations to describe convection, all of which depend on various free parameters. There have been attempts to rectify this by using 3D radiative-hydrodynamic simulations of stellar convection, and in trying to extract an equivalent mixing length from the simulations. In this Letter, we show that the entropy of the deeper, adiabatic layers in these simulations can be expressed as a simple function of {log}g and {log}{T}{{eff}}, which holds potential for calibrating stellar models in a simple and more general manner.
Symmetry-protected adiabatic quantum transistors
NASA Astrophysics Data System (ADS)
Williamson, Dominic J.; Bartlett, Stephen D.
2015-05-01
Adiabatic quantum transistors (AQT) allow quantum logic gates to be performed by applying a large field to a quantum many-body system prepared in its ground state, without the need for local control. The basic operation of such a device can be viewed as driving a spin chain from a symmetry-protected (SP) phase to a trivial phase. This perspective offers an avenue to generalize the AQT and to design several improvements. The performance of quantum logic gates is shown to depend only on universal symmetry properties of a SP phase rather than any fine tuning of the Hamiltonian, and it is possible to implement a universal set of logic gates in this way by combining several different types of SP matter. Such SP AQTs are argued to be robust to a range of relevant noise processes.
Number Partitioning via Quantum Adiabatic Computation
NASA Technical Reports Server (NTRS)
Smelyanskiy, Vadim N.; Toussaint, Udo; Clancy, Daniel (Technical Monitor)
2002-01-01
We study both analytically and numerically the complexity of the adiabatic quantum evolution algorithm applied to random instances of combinatorial optimization problems. We use as an example the NP-complete set partition problem and obtain an asymptotic expression for the minimal gap separating the ground and exited states of a system during the execution of the algorithm. We show that for computationally hard problem instances the size of the minimal gap scales exponentially with the problem size. This result is in qualitative agreement with the direct numerical simulation of the algorithm for small instances of the set partition problem. We describe the statistical properties of the optimization problem that are responsible for the exponential behavior of the algorithm.
Geometric Adiabatic Transport in Quantum Hall States
NASA Astrophysics Data System (ADS)
Klevtsov, S.; Wiegmann, P.
2015-08-01
We argue that in addition to the Hall conductance and the nondissipative component of the viscous tensor, there exists a third independent transport coefficient, which is precisely quantized. It takes constant values along quantum Hall plateaus. We show that the new coefficient is the Chern number of a vector bundle over moduli space of surfaces of genus 2 or higher and therefore cannot change continuously along the plateau. As such, it does not transpire on a sphere or a torus. In the linear response theory, this coefficient determines intensive forces exerted on electronic fluid by adiabatic deformations of geometry and represents the effect of the gravitational anomaly. We also present the method of computing the transport coefficients for quantum Hall states.
Geometric Adiabatic Transport in Quantum Hall States.
Klevtsov, S; Wiegmann, P
2015-08-21
We argue that in addition to the Hall conductance and the nondissipative component of the viscous tensor, there exists a third independent transport coefficient, which is precisely quantized. It takes constant values along quantum Hall plateaus. We show that the new coefficient is the Chern number of a vector bundle over moduli space of surfaces of genus 2 or higher and therefore cannot change continuously along the plateau. As such, it does not transpire on a sphere or a torus. In the linear response theory, this coefficient determines intensive forces exerted on electronic fluid by adiabatic deformations of geometry and represents the effect of the gravitational anomaly. We also present the method of computing the transport coefficients for quantum Hall states. PMID:26340197
Adiabatic theory for anisotropic cold molecule collisions.
Pawlak, Mariusz; Shagam, Yuval; Narevicius, Edvardas; Moiseyev, Nimrod
2015-08-21
We developed an adiabatic theory for cold anisotropic collisions between slow atoms and cold molecules. It enables us to investigate the importance of the couplings between the projection states of the rotational motion of the atom about the molecular axis of the diatom. We tested our theory using the recent results from the Penning ionization reaction experiment (4)He(1s2s (3)S) + HD(1s(2)) → (4)He(1s(2)) + HD(+)(1s) + e(-) [Lavert-Ofir et al., Nat. Chem. 6, 332 (2014)] and demonstrated that the couplings have strong effect on positions of shape resonances. The theory we derived provides cross sections which are in a very good agreement with the experimental findings. PMID:26298122
Sliding seal materials for adiabatic engines
NASA Technical Reports Server (NTRS)
Lankford, J.
1985-01-01
The sliding friction coefficients and wear rates of promising carbide, oxide, and nitride materials were measured under temperature, environmental, velocity, loading conditions that are representative of the adiabatic engine environment. In order to provide guidance needed to improve materials for this application, the program stressed fundamental understanding of the mechanisms involved in friction and wear. Microhardness tests were performed on the candidate materials at elevated temperatures, and in atmospheres relevant to the piston seal application, and optical and electron microscopy were used to elucidate the micromechanisms of wear following wear testing. X-ray spectroscopy was used to evaluate interface/environment interactions which seemed to be important in the friction and wear process. Electrical effects in the friction and wear processes were explored in order to evaluate the potential usefulness of such effects in modifying the friction and wear rates in service. However, this factor was found to be of negligible significance in controlling friction and wear.
Adiabatically-tapered fiber mode multiplexers.
Yerolatsitis, S; Gris-Sánchez, I; Birks, T A
2014-01-13
Simple all-fiber three-mode multiplexers were made by adiabatically merging three dissimilar single-mode cores into one multimode core. This was achieved by collapsing air holes in a photonic crystal fiber and (in a separate device) by fusing and tapering separate telecom fibers in a fluorine-doped silica capillary. In each case the LP01 mode and both LP11 modes were individually excited from three separate input cores, with losses below 0.3 and 0.7 dB respectively and mode purities exceeding 10 dB. Scaling to more modes is challenging, but would be assisted by using single-mode fibers with a smaller ratio of cladding to core diameter. PMID:24515021
The HAWC and SAFIRE Adiabatic Demagnetization Refrigerators
NASA Technical Reports Server (NTRS)
Tuttle, Jim; Shirron, Peter; DiPirro, Michael; Jackson, Michael; Behr, Jason; Kunes, Evan; Hait, Tom; Krebs, Carolyn (Technical Monitor)
2001-01-01
The High-Resolution Airborne Wide-band Camera (HAWC) and Submillimeter and Far Infrared Experiment (SAFIRE) are far-infrared experiments which will fly on the Stratospheric Observatory for Infrared Astronomy (SOFIA) aircraft. HAWC's detectors will operate at 0.2 Kelvin, while those of SAFIRE will be at 0.1 Kelvin. Each instrument will include an adiabatic demagnetization refrigerator (ADR) to cool its detector stage from the liquid helium bath temperature (HAWC's at 4.2 Kelvin and SAFIRE's pumped to about 1.3 Kelvin) to its operating temperature. Except for the magnets used to achieve the cooling and a slight difference in the heat switch design, the two ADRs are nearly identical. We describe the ADR design and present the results of performance testing.
An integrated programming and development environment for adiabatic quantum optimization
NASA Astrophysics Data System (ADS)
Humble, T. S.; McCaskey, A. J.; Bennink, R. S.; Billings, J. J.; DʼAzevedo, E. F.; Sullivan, B. D.; Klymko, C. F.; Seddiqi, H.
2014-01-01
Adiabatic quantum computing is a promising route to the computational power afforded by quantum information processing. The recent availability of adiabatic hardware has raised challenging questions about how to evaluate adiabatic quantum optimization (AQO) programs. Processor behavior depends on multiple steps to synthesize an adiabatic quantum program, which are each highly tunable. We present an integrated programming and development environment for AQO called Jade Adiabatic Development Environment (JADE) that provides control over all the steps taken during program synthesis. JADE captures the workflow needed to rigorously specify the AQO algorithm while allowing a variety of problem types, programming techniques, and processor configurations. We have also integrated JADE with a quantum simulation engine that enables program profiling using numerical calculation. The computational engine supports plug-ins for simulation methodologies tailored to various metrics and computing resources. We present the design, integration, and deployment of JADE and discuss its potential use for benchmarking AQO programs by the quantum computer science community.
An Integrated Development Environment for Adiabatic Quantum Programming
Humble, Travis S; McCaskey, Alex; Bennink, Ryan S; Billings, Jay Jay; D'Azevedo, Eduardo; Sullivan, Blair D; Klymko, Christine F; Seddiqi, Hadayat
2014-01-01
Adiabatic quantum computing is a promising route to the computational power afforded by quantum information processing. The recent availability of adiabatic hardware raises the question of how well quantum programs perform. Benchmarking behavior is challenging since the multiple steps to synthesize an adiabatic quantum program are highly tunable. We present an adiabatic quantum programming environment called JADE that provides control over all the steps taken during program development. JADE captures the workflow needed to rigorously benchmark performance while also allowing a variety of problem types, programming techniques, and processor configurations. We have also integrated JADE with a quantum simulation engine that enables program profiling using numerical calculation. The computational engine supports plug-ins for simulation methodologies tailored to various metrics and computing resources. We present the design, integration, and deployment of JADE and discuss its use for benchmarking adiabatic quantum programs.
Watanabe, K-Jiro; Nakatani, Naoki; Nakayama, Akira; Higashi, Masahiro; Hasegawa, Jun-Ya
2016-08-15
Potential energy profiles and electronic structural interpretation of the CO and H2 binding reactions to molybdenocene and tungstenocene complexes [MCp2] (M = Mo and W, Cp = cycropentadienyl) were studied using density functional theory calculations and ab initio multiconfigurational electronic structure calculations. Experimentally observed slow H2 binding was reasonably explained in terms of the spin-blocking effect. Electronic structural analysis at the minimum-energy intersystem crossing point (MEISCP) revealed that the singly occupied molecular orbital's π-bonding/σ-antibonding character in the M-CO/H2 moiety determines the energy levels of the MEISCP. Analysis of the reaction coordinate showed that the singlet-triplet gap significantly depends on the Cp-M-Cp angle. Therefore, not only the metal-ligand distance but also the Cp-M-Cp angle is an important reaction coordinate to reach the MEISCP, the transition state of H2 binding. The role of spin-orbit coupling is also discussed. PMID:27482717
Non-adiabatic molecular dynamics with complex quantum trajectories. II. The adiabatic representation
NASA Astrophysics Data System (ADS)
Zamstein, Noa; Tannor, David J.
2012-12-01
We present a complex quantum trajectory method for treating non-adiabatic dynamics. Each trajectory evolves classically on a single electronic surface but with complex position and momentum. The equations of motion are derived directly from the time-dependent Schrödinger equation, and the population exchange arises naturally from amplitude-transfer terms. In this paper the equations of motion are derived in the adiabatic representation to complement our work in the diabatic representation [N. Zamstein and D. J. Tannor, J. Chem. Phys. 137, 22A517 (2012)], 10.1063/1.4739845. We apply our method to two benchmark models introduced by John Tully [J. Chem. Phys. 93, 1061 (1990)], 10.1063/1.459170, and get very good agreement with converged quantum-mechanical calculations. Specifically, we show that decoherence (spatial separation of wavepackets on different surfaces) is already contained in the equations of motion and does not require ad hoc augmentation.
Non-adiabatic molecular dynamics with complex quantum trajectories. II. The adiabatic representation
Zamstein, Noa; Tannor, David J.
2012-12-14
We present a complex quantum trajectory method for treating non-adiabatic dynamics. Each trajectory evolves classically on a single electronic surface but with complex position and momentum. The equations of motion are derived directly from the time-dependent Schroedinger equation, and the population exchange arises naturally from amplitude-transfer terms. In this paper the equations of motion are derived in the adiabatic representation to complement our work in the diabatic representation [N. Zamstein and D. J. Tannor, J. Chem. Phys. 137, 22A517 (2012)]. We apply our method to two benchmark models introduced by John Tully [J. Chem. Phys. 93, 1061 (1990)], and get very good agreement with converged quantum-mechanical calculations. Specifically, we show that decoherence (spatial separation of wavepackets on different surfaces) is already contained in the equations of motion and does not require ad hoc augmentation.
Transition time of nonlinear Landau-Zener model in adiabatic limit
NASA Astrophysics Data System (ADS)
Liu, Xuan-Zuo; Tian, Dong-Ping; Chong, Bo
2016-06-01
The impact of nonlinear interaction on the loop structure of lower energy level and on the time evolution curve of canonical momentum which corresponds to the lower eigenstate are analyzed respectively. We find that the curve changes from single-valued to multi-valued as nonlinear interaction grows. The fascinating part is that the time range delimited by turning points in the loop of energy level and the period between two inflexion points on the multi-valued part of the evolution curve of canonical momentum are the same. Therefore, we propose a characteristic time in the transition process of nonlinear Landau-Zener model in adiabatic limit. Last, the physical meaning of the transition time as a measure of how much time the system experiences a structural change which directly results in the breakdown of adiabaticity is discussed.
Dynamics of Charged Particles in an Adiabatic Thermal Beam Equilibrium
NASA Astrophysics Data System (ADS)
Chen, Chiping; Wei, Haofei
2010-11-01
Charged-particle motion is studied in the self-electric and self-magnetic fields of a well-matched, intense charged-particle beam and an applied periodic solenoidal magnetic focusing field. The beam is assumed to be in a state of adiabatic thermal equilibrium. The phase space is analyzed and compared with that of the well-known Kapchinskij-Vladimirskij (KV)-type beam equilibrium. It is found that the widths of nonlinear resonances in the adiabatic thermal beam equilibrium are narrower than those in the KV-type beam equilibrium. Numerical evidence is presented, indicating almost complete elimination of chaotic particle motion in the adiabatic thermal beam equilibrium.
Dephasing effects on stimulated Raman adiabatic passage in tripod configurations
Lazarou, C.; Vitanov, N. V.
2010-09-15
We present an analytic description of the effects of dephasing processes on stimulated Raman adiabatic passage in a tripod quantum system. To this end, we develop an effective two-level model. Our analysis makes use of the adiabatic approximation in the weak dephasing regime. An effective master equation for a two-level system formed by two dark states is derived, where analytic solutions are obtained by utilizing the Demkov-Kunike model. From these, it is found that the fidelity for the final coherent superposition state decreases exponentially for increasing dephasing rates. Depending on the pulse ordering and for adiabatic evolution, the pulse delay can have an inverse effect.
Kinetic theory of plasma adiabatic major radius compression in tokamaks
NASA Astrophysics Data System (ADS)
Gorelenkova, M. V.; Gorelenkov, N. N.; Azizov, E. A.; Romannikov, A. N.; Herrmann, H. W.
1998-05-01
In order to understand the individual charged particle behavior as well as plasma macroparameters (temperature, density, etc.) during the adiabatic major radius compression (R-compression) in a tokamak, a kinetic approach is used. The perpendicular electric field from the Ohm's law at zero resistivity is made use of in order to describe particle motion during the R-compression. Expressions for both passing and trapped particle energy and pitch angle change are derived for a plasma with high aspect ratio and circular magnetic surfaces. The particle behavior near the passing trapped boundary during the compression is studied to simulate the compression-induced collisional losses of alpha particles. Qualitative agreement is obtained with the alphas loss measurements in deuterium-tritium (D-T) experiments in the Tokamak Fusion Test Reactor (TFTR) [World Survey of Activities in Controlled Fusion Research [Nucl. Fusion special supplement (1991)] (International Atomic Energy Agency, Vienna, 1991)]. The plasma macroparameters evolution at the R-compression is calculated by solving the gyroaveraged drift kinetic equation.
Design of the PIXIE Adiabatic Demagnetization Refrigerators
NASA Technical Reports Server (NTRS)
Shirron, Peter J.; Kimball, Mark Oliver; Fixsen, Dale J.; Kogut, Alan J.; Li, Xiaoyi; DiPirro, Michael
2012-01-01
The Primordial Inflation Explorer (PIXIE) is a proposed mission to densely map the polarization of the cosmic microwave background. It will operate in a scanning mode from a sun-synchronous orbit, using low temperature detectors (at 0.1 K) and located inside a teslescope that is cooled to approximately 2.73 K - to match the background temperature. A mechanical cryocooler operating at 4.5 K establishes a low base temperature from which two adiabatic demagnetization refrigerator (ADR) assemblies will cool the telescope and detectors. To achieve continuous scanning capability, the ADRs must operate continuously. Complicating the design are two factors: 1) the need to systematically vary the temperature of various telescope components in order to separate the small polarization signal variations from those that may arise from temperature drifts and changing gradients within the telescope, and 2) the orbital and monthly variations in lunar irradiance into the telescope barrels. These factors require the telescope ADR to reject quasi-continuous heat loads of 2-3 millwatts, while maintaining a peak heat reject rate of less than 12 milliwatts. The detector heat load at 0.1 K is comparatively small at 1-2 microwatts. This paper will describe the 3-stage and 2-stage continuous ADRs that will be used to meet the cooling power and temperature stability requirements of the PIXIE detectors and telescope.
Design of the PIXIE adiabatic demagnetization refrigerators
NASA Astrophysics Data System (ADS)
Shirron, Peter J.; Kimball, Mark O.; Fixsen, Dale J.; Kogut, Alan J.; Li, Xiaoyi; DiPirro, Michael J.
2012-04-01
The Primordial Inflation Explorer (PIXIE) is a proposed mission to densely map the polarization of the cosmic microwave background. It will operate in a scanning mode from a sun-synchronous orbit, using low temperature detectors (at 0.1 K) and located inside a telescope that is cooled to approximately 2.73 K - to match the background temperature. A mechanical cryocooler operating at 4.5 K establishes a low base temperature from which two adiabatic demagnetization refrigerator (ADR) assemblies will cool the telescope and detectors. To achieve continuous scanning capability, the ADRs must operate continuously. Complicating the design are two factors: (1) the need to systematically vary the temperature of various telescope components in order to separate the small polarization signal variations from those that may arise from temperature drifts and changing gradients within the telescope, and (2) the orbital and monthly variations in lunar irradiance into the telescope barrels. These factors require the telescope ADR to reject quasi-continuous heat loads of 2-3 mW, while maintaining a peak heat reject rate of less than 12 mW. The detector heat load at 0.1 K is comparatively small at 1-2 μW. This paper will describe the 3-stage and 2-stage continuous ADRs that will be used to meet the cooling power and temperature stability requirements of the PIXIE detectors and telescope.
Graph isomorphism and adiabatic quantum computing
NASA Astrophysics Data System (ADS)
Gaitan, Frank; Clark, Lane
2014-03-01
In the Graph Isomorphism (GI) problem two N-vertex graphs G and G' are given and the task is to determine whether there exists a permutation of the vertices of G that preserves adjacency and maps G --> G'. If yes (no), then G and G' are said to be isomorphic (non-isomorphic). The GI problem is an important problem in computer science and is thought to be of comparable difficulty to integer factorization. We present a quantum algorithm that solves arbitrary instances of GI, and which provides a novel approach to determining all automorphisms of a graph. The algorithm converts a GI instance to a combinatorial optimization problem that can be solved using adiabatic quantum evolution. Numerical simulation of the algorithm's quantum dynamics shows that it correctly distinguishes non-isomorphic graphs; recognizes isomorphic graphs; and finds the automorphism group of a graph. We also discuss the algorithm's experimental implementation and show how it can be leveraged to solve arbitrary instances of the NP-Complete Sub-Graph Isomorphism problem.
Adiabatic Quantum Computation with Neutral Atoms
NASA Astrophysics Data System (ADS)
Biedermann, Grant
2013-03-01
We are implementing a new platform for adiabatic quantum computation (AQC)[2] based on trapped neutral atoms whose coupling is mediated by the dipole-dipole interactions of Rydberg states. Ground state cesium atoms are dressed by laser fields in a manner conditional on the Rydberg blockade mechanism,[3,4] thereby providing the requisite entangling interactions. As a benchmark we study a Quadratic Unconstrained Binary Optimization (QUBO) problem whose solution is found in the ground state spin configuration of an Ising-like model. In collaboration with Lambert Parazzoli, Sandia National Laboratories; Aaron Hankin, Center for Quantum Information and Control (CQuIC), University of New Mexico; James Chin-Wen Chou, Yuan-Yu Jau, Peter Schwindt, Cort Johnson, and George Burns, Sandia National Laboratories; Tyler Keating, Krittika Goyal, and Ivan Deutsch, Center for Quantum Information and Control (CQuIC), University of New Mexico; and Andrew Landahl, Sandia National Laboratories. This work was supported by the Laboratory Directed Research and Development program at Sandia National Laboratories
Adiabatic Quantum Algorithm for Search Engine Ranking
NASA Astrophysics Data System (ADS)
Garnerone, Silvano; Zanardi, Paolo; Lidar, Daniel A.
2012-06-01
We propose an adiabatic quantum algorithm for generating a quantum pure state encoding of the PageRank vector, the most widely used tool in ranking the relative importance of internet pages. We present extensive numerical simulations which provide evidence that this algorithm can prepare the quantum PageRank state in a time which, on average, scales polylogarithmically in the number of web pages. We argue that the main topological feature of the underlying web graph allowing for such a scaling is the out-degree distribution. The top-ranked log(n) entries of the quantum PageRank state can then be estimated with a polynomial quantum speed-up. Moreover, the quantum PageRank state can be used in “q-sampling” protocols for testing properties of distributions, which require exponentially fewer measurements than all classical schemes designed for the same task. This can be used to decide whether to run a classical update of the PageRank.
Conical Intersections Between Vibrationally Adiabatic Surfaces in Methanol
NASA Astrophysics Data System (ADS)
Dawadi, Mahesh B.; Perry, David S.
2014-06-01
The discovery of a set of seven conical intersections (CI's) between vibrationally adiabatic surfaces in methanol is reported. The intersecting surfaces represent the energies of the two asymmetric CH stretch vibrations, νb{2} and νb{9}, regarded as adiabatic functions of the torsional angle, γ, and COH bend angle, ρ. One conical intersection, required by symmetry, is located at the C3v geometry where the COH group is linear (ρ = 0°); the other six are in eclipsed conformations with ρ = 62° and 94°. The three CI's at ρ = 62° are close to the equilibrium geometry (ρ = 71.4°), within the zero-point amplitude of the COH bending vibration. CI's between electronic surfaces have long been recognized as crucial conduits for ultrafast relaxation, and recently Hamm, and Stock have shown that vibrational CI's may also provide a mechanism for ultrafast vibrational relaxation. The ab initio data reported here are well described by an extended Zwanziger and Grant model for E ⊗ e Jahn-Teller systems in which Renner-Teller coupling is also active. However, in the present case, the distortion ρ from C3v symmetry is much larger than is typical in the Jahn-Teller coupling of electronic surfaces and accordingly higher-order terms in ρ are required. The present results are also consistent with the two-state model of Xu et al. The cusp-like features, which they found along the internal-rotation path, are explained in the context of the present work in terms of proximity to the CI's. The presence of multiple CI's near the torsional minimum energy path impacts the role of geometric phase in this three-fold internal-rotor system. When the dimensionality of the low-frequency space is extended to include the CO bond length as well as γ and ρ, the individual CI's become seams of CI's. It is shown that the CI's at ρ = 62° and 94° lie along the same seam of CI's in this higher dimensional space. P. Hamm and G. Stock, Phys. Rev. Lett., 109, 173201, (2012) P. Hamm, and G
Acceleration of adiabatic quantum dynamics in electromagnetic fields
Masuda, Shumpei; Nakamura, Katsuhiro
2011-10-15
We show a method to accelerate quantum adiabatic dynamics of wave functions under electromagnetic field (EMF) by developing the preceding theory [Masuda and Nakamura, Proc. R. Soc. London Ser. A 466, 1135 (2010)]. Treating the orbital dynamics of a charged particle in EMF, we derive the driving field which accelerates quantum adiabatic dynamics in order to obtain the final adiabatic states in any desired short time. The scheme is consolidated by describing a way to overcome possible singularities in both the additional phase and driving potential due to nodes proper to wave functions under EMF. As explicit examples, we exhibit the fast forward of adiabatic squeezing and transport of excited Landau states with nonzero angular momentum, obtaining the result consistent with the transitionless quantum driving applied to the orbital dynamics in EMF.
Adiabatic and isocurvature perturbation projections in multi-field inflation
NASA Astrophysics Data System (ADS)
Gordon, Chris; Saffin, Paul M.
2013-08-01
Current data are in good agreement with the predictions of single field inflation. However, the hemispherical asymmetry, seen in the cosmic microwave background data, may hint at a potential problem. Generalizing to multi-field models may provide one possible explanation. A useful way of modeling perturbations in multi-field inflation is to investigate the projection of the perturbation along and perpendicular to the background fields' trajectory. These correspond to the adiabatic and isocurvature perturbations. However, it is important to note that in general there are no corresponding adiabatic and isocurvature fields. The purpose of this article is to highlight the distinction between a field redefinition and a perturbation projection. We provide a detailed derivation of the evolution of the isocurvature perturbation to show that no assumption of an adiabatic or isocurvature field is needed. We also show how this evolution equation is consistent with the field covariant evolution equations for the adiabatic perturbation in the flat field space limit.
Startup of the RFP in a quasi-adiabatic mode
Caramana, E.J.
1980-01-01
The equations describing the purely adiabatic formation of the reversed-field pinch are solved. This method of formation in principle remedies the problem of flux consumption during the startup phase of this device.
Ultrafast stimulated Raman parallel adiabatic passage by shaped pulses
Dridi, G.; Guerin, S.; Hakobyan, V.; Jauslin, H. R.; Eleuch, H.
2009-10-15
We present a general and versatile technique of population transfer based on parallel adiabatic passage by femtosecond shaped pulses. Their amplitude and phase are specifically designed to optimize the adiabatic passage corresponding to parallel eigenvalues at all times. We show that this technique allows the robust adiabatic population transfer in a Raman system with the total pulse area as low as 3{pi}, corresponding to a fluence of one order of magnitude below the conventional stimulated Raman adiabatic passage process. This process of short duration, typically picosecond and subpicosecond, is easily implementable with the modern pulse shaper technology and opens the possibility of ultrafast robust population transfer with interesting applications in quantum information processing.
Quantum Monte Carlo simulations of tunneling in quantum adiabatic optimization
NASA Astrophysics Data System (ADS)
Brady, Lucas T.; van Dam, Wim
2016-03-01
We explore to what extent path-integral quantum Monte Carlo methods can efficiently simulate quantum adiabatic optimization algorithms during a quantum tunneling process. Specifically we look at symmetric cost functions defined over n bits with a single potential barrier that a successful quantum adiabatic optimization algorithm will have to tunnel through. The height and width of this barrier depend on n , and by tuning these dependencies, we can make the optimization algorithm succeed or fail in polynomial time. In this article we compare the strength of quantum adiabatic tunneling with that of path-integral quantum Monte Carlo methods. We find numerical evidence that quantum Monte Carlo algorithms will succeed in the same regimes where quantum adiabatic optimization succeeds.
Kurenkov, V.F.; Baiburdov, T.A.; Stupen'kova, L.L.
1988-04-10
Since adiabatic polymerization of acrylamide (AA) has been studied very little and the information on the effect of copper ions on polymerization of AA prepared in dilute aqueous solutions is very limited, the features of adiabatic polymerization of AA in concentrated aqueous solutions in the presence of the potassium persulfate-sodium metabisulfite-copper sulfate redox initiating system were investigated in this study. The empirical equation for the overall rate of adiabatic polymerization of acrylamide in concentrated aqueous solutions was found, and the effective total activation energy, which decreases with an increase in the concentration of CuSO/sub 4/, was determined. An increase in the molecular weight of the polymer with an increase in the concentration of the monomer and a decrease in the concentration of the components of the initiating system was demonstrated.
Understanding the Performance of Low-Adiabat Cryogenic Implosions on OMEGA
NASA Astrophysics Data System (ADS)
Goncharov, V. N.; Sangster, T. C.; Epstein, R.; Hu, S. X.; Igumenshchev, I. V.; Forrest, C. J.; Froula, D. H.; Marshall, F. J.; Michel, D. T.; Radha, P. B.; Seka, W.; Stoeckl, C.; Frenje, J. A.; Gatu Johnson, M.
2014-10-01
While the moderate-adiabat (α > 3.5) cryogenic implosions on OMEGA are well understood using multidimensional hydrocode simulations, the performance of lower-adiabat implosions is degraded relative to code predictions. The potential degradation mechanisms (not fully accounted for in simulations) include target-nonuniformity sources (excessive laser imprint, target debris, beam-overlap nonuniformity) and inaccuracies in laser-coupling modeling, especially during the pulse rise. To address the target-stability issues, target designs with thicker ice layers and smaller implosion velocities are considered. These targets have smaller in-flight aspect ratios, making them less susceptible to hydrodynamic instability growth. To address inaccuracies in laser coupling, a design with a slower main pulse rise is considered. This talk will summarize progress made on these issues. This material is based upon work supported by the Department of Energy National Nuclear Security Administration under Award Number DE-NA0001944.
Adiabatic nanofocusing: spectroscopy, transport and imaging investigation of the nano world
NASA Astrophysics Data System (ADS)
Giugni, A.; Allione, M.; Torre, B.; Das, G.; Francardi, M.; Moretti, M.; Malerba, M.; Perozziello, G.; Candeloro, P.; Di Fabrizio, E.
2014-11-01
Adiabatic compression plays a fundamental role in the realization of localized enhanced electromagnetic field hot spots, it provides the possibility to focus at nanoscale optical excitation. It differs from the well-known lightning rod effect since it is based on the lossless propagation of surface plasmon polaritons (SPPs) up to a nano-sized metal tip where the energy density is largely enhanced. Here we discuss two important applications of adiabatic compression: Raman and hot electron spectroscopy at nanometric resolution. The underlying phenomena are the conversion of SPPs into photons or hot electrons. New scanning probe spectroscopy techniques along with experimental results are discussed. We foresee that these techniques will play a key role in relating the functional and structural properties of matter at the nanoscale.
Nebogatov, V. A.; Pastukhov, V. P.
2013-06-15
A closed set of reduced equations describing low-frequency nonlinear flute magnetohydrodynamic (MHD) convection and the resulting nondiffusive processes of particle and energy transport in a weakly collisional cylindrical plasma with an anisotropic pressure is derived. The Chew-Goldberger-Low anisotropic magnetohydrodynamics is used as the basic dynamic model, because this model is applicable to describing flute convection in a cylindrical plasma column even in the low-frequency limit. The reduced set of equations was derived using the method of adiabatic separation of fast and slow motions. It is shown that the structure of the adiabatic transformation and the corresponding velocity field are identical to those obtained earlier in the isotropic MHD model. However, the derived heat transfer equations differ drastically from the isotropic pressure model. In particular, they indicate a tendency toward maintaining different radial profiles of the longitudinal and transverse pressures.
Geometric Phases, Noise and Non-adiabatic Effects in Multi-level Superconducting Systems
NASA Astrophysics Data System (ADS)
Berger, S.; Pechal, M.; Abdumalikov, A. A.; Steffen, L.; Fedorov, A.; Wallraff, A.; Filipp, S.
2012-02-01
Geometric phases depend neither on time nor on energy, but only on the trajectory of the quantum system in state space. In previous studies [1], we have observed them in a Cooper pair box qubit, a system with large anharmonicity. We now make use of a superconducting transmon-type qubit with low anharmonicity to study geometric phases in a multi-level system. We measure the contribution of the second excited state to the geometric phase and find very good agreement with theory treating higher levels perturbatively. Furthermore, we quantify non-adiabatic corrections by decreasing the manipulation time in order to optimize our geometric gate. Geometric phases have also been shown to be resilient against adiabatic field fluctuations [2]. Here, we analyze the effect of artificially added noise on the geometric phase for different system trajectories. [1] P. J. Leek et al., Science 318, 1889 (2007) [2] S. Filipp et al., Phys. Rev. Lett. 102, 030404 (2009)
Performance of indirectly driven capsule implosions on NIF using adiabat-shaping
NASA Astrophysics Data System (ADS)
Robey, H. F.; Smalyuk, V. A.; Milovich, J. L.; Döppner, T.; Casey, D. T.; Baker, K. L.; Peterson, J. L.; Bachmann, B.; Berzak Hopkins, L. F.; Bond, E.; Caggiano, J. A.; Callahan, D. A.; Celliers, P. M.; Cerjan, C.; Clark, D. S.; Dixit, S. N.; Edwards, M. J.; Gharibyan, N.; Haan, S. W.; Hammel, B. A.; Hamza, A. V.; Hatarik, R.; Hurricane, O. A.; Jancaitis, K. S.; Jones, O. S.; Kerbel, G. D.; Kroll, J. J.; Lafortune, K. N.; Landen, O. L.; Ma, T.; Marinak, M. M.; MacGowan, B. J.; MacPhee, A. G.; Pak, A.; Patel, M.; Patel, P. K.; Perkins, L. J.; Sayre, D. B.; Sepke, S. M.; Spears, B. K.; Tommasini, R.; Weber, C. R.; Widmayer, C. C.; Yeamans, C.; Giraldez, E.; Hoover, D.; Nikroo, A.; Hohenberger, M.; Gatu Johnson, M.
2016-05-01
A series of indirectly driven capsule implosions has been performed on the National Ignition Facility to assess the relative contributions of ablation-front instability growth vs. fuel compression on implosion performance. Laser pulse shapes for both low and high-foot pulses were modified to vary ablation-front growth & fuel adiabat, separately and controllably. Two principal conclusions are drawn from this study: 1) It is shown that an increase in laser picket energy reduces ablation-front instability growth in low-foot implosions resulting in a substantial (3-10X) increase in neutron yield with no loss of fuel compression. 2.) It is shown that a decrease in laser trough power reduces the fuel adiabat in high-foot implosions results in a significant (36%) increase in fuel compression together with no reduction in neutron yield. These results taken collectively bridge the space between the higher compression low-foot results and the higher yield high-foot results.
NASA Astrophysics Data System (ADS)
Salom, Igor; Dmitrašinović, V.
2016-05-01
We construct the three-body permutation symmetric O (6) hyperspherical harmonics and use them to solve the non-relativistic three-body Schrödinger equation in three spatial dimensions. We label the states with eigenvalues of the U (1) ⊗ SO(3)rot ⊂ U (3) ⊂ O (6) chain of algebras, and we present the K ≤ 4 harmonics and tables of their matrix elements. That leads to closed algebraic form of low-K energy spectra in the adiabatic approximation for factorizable potentials with square-integrable hyper-angular parts. This includes homogeneous pairwise potentials of degree α ≥ - 1. More generally, a simplification is achieved in numerical calculations of non-adiabatic approximations to non-factorizable potentials by using our harmonics.
Dressed adiabatic and diabatic potentials to study conical intersections for F + H2
NASA Astrophysics Data System (ADS)
Das, Anita; Sahoo, Tapas; Mukhopadhyay, Debasis; Adhikari, Satrajit; Baer, Michael
2012-02-01
We follow a suggestion by Lipoff and Herschbach [Mol. Phys. 108, 1133 (2010), 10.1080/00268971003662912] and compare dressed and bare adiabatic potentials to get insight regarding the low-energy dynamics (e.g., cold reaction) taking place in molecular systems. In this particular case, we are interested to study the effect of conical intersections (ci) on the interacting atoms. For this purpose, we consider vibrational dressed adiabatic and vibrational dressed diabatic potentials in the entrance channel of reactive systems. According to our study, the most one should expect, in case of F + H2, is a mild effect of the (1, 2) ci on its reactive/exchange process-an outcome also supported by experiment. This happens although the corresponding dressed and bare potential barriers (and the corresponding van der Waals potential wells) differ significantly from each other.
Geroux, Chris M.; Deupree, Robert G.
2011-04-10
We are developing a three-dimensional radiation hydrodynamics code to simulate the interaction of convection and pulsation in classical variable stars. One key goal is the ability to carry these simulations to full amplitude in order to compare them with observed light and velocity curves. Previous two-dimensional calculations were prevented from doing this because of drift in the radial coordinate system, due to the algorithm defining radial movement of the coordinate system during the pulsation cycle. We remove this difficulty by defining our coordinate system flow algorithm to require that the mass in a spherical shell remains constant throughout the pulsation cycle. We perform adiabatic test calculations to show that large amplitude solutions repeat over more than 150 pulsation periods. We also verify that the computational method conserves the peak kinetic energy per period, as must be true for adiabatic pulsation models.
Witzel, Wayne M.; Montaño, Inès; Muller, Richard P.; Carroll, Malcolm S.
2015-08-19
In this study, we present a strategy for producing multiqubit gates that promise high fidelity with minimal tuning requirements. Our strategy combines gap protection from the adiabatic theorem with dynamical decoupling in a complementary manner. Energy-level transition errors are protected by adiabaticity and remaining phase errors are mitigated via dynamical decoupling. This is a powerful way to divide and conquer the various error channels. In order to accomplish this without violating a no-go theorem regarding black-box dynamically corrected gates [Phys. Rev. A 80, 032314 (2009)], we require a robust operating point (sweet spot) in control space where the qubits interactmore » with little sensitivity to noise. There are also energy gap requirements for effective adiabaticity. We apply our strategy to an architecture in Si with P donors where we assume we can shuttle electrons between different donors. Electron spins act as mobile ancillary qubits and P nuclear spins act as long-lived data qubits. This system can have a very robust operating point where the electron spin is bound to a donor in the quadratic Stark shift regime. High fidelity single qubit gates may be performed using well-established global magnetic resonance pulse sequences. Single electron-spin preparation and measurement has also been demonstrated. Putting this all together, we present a robust universal gate set for quantum computation.« less
Exchange–Correlation Functionals via Local Interpolation along the Adiabatic Connection
2016-01-01
The construction of density-functional approximations is explored by modeling the adiabatic connection locally, using energy densities defined in terms of the electrostatic potential of the exchange–correlation hole. These local models are more amenable to the construction of size-consistent approximations than their global counterparts. In this work we use accurate input local ingredients to assess the accuracy of a range of local interpolation models against accurate exchange–correlation energy densities. The importance of the strictly correlated electrons (SCE) functional describing the strong coupling limit is emphasized, enabling the corresponding interpolated functionals to treat strong correlation effects. In addition to exploring the performance of such models numerically for the helium and beryllium isoelectronic series and the dissociation of the hydrogen molecule, an approximate analytic model is presented for the initial slope of the local adiabatic connection. Comparisons are made with approaches based on global models, and prospects for future approximations based on the local adiabatic connection are discussed. PMID:27116427
Exchange-Correlation Functionals via Local Interpolation along the Adiabatic Connection.
Vuckovic, Stefan; Irons, Tom J P; Savin, Andreas; Teale, Andrew M; Gori-Giorgi, Paola
2016-06-14
The construction of density-functional approximations is explored by modeling the adiabatic connection locally, using energy densities defined in terms of the electrostatic potential of the exchange-correlation hole. These local models are more amenable to the construction of size-consistent approximations than their global counterparts. In this work we use accurate input local ingredients to assess the accuracy of a range of local interpolation models against accurate exchange-correlation energy densities. The importance of the strictly correlated electrons (SCE) functional describing the strong coupling limit is emphasized, enabling the corresponding interpolated functionals to treat strong correlation effects. In addition to exploring the performance of such models numerically for the helium and beryllium isoelectronic series and the dissociation of the hydrogen molecule, an approximate analytic model is presented for the initial slope of the local adiabatic connection. Comparisons are made with approaches based on global models, and prospects for future approximations based on the local adiabatic connection are discussed. PMID:27116427
Coverage dependent non-adiabaticity of CO on a copper surface
Omiya, Takuma; Arnolds, Heike
2014-12-07
We have studied the coverage-dependent energy transfer dynamics between hot electrons and CO on Cu(110) with femtosecond visible pump, sum frequency probe spectroscopy. We find that transients of the C–O stretch frequency display a red shift, which increases from 3 cm{sup −1} at 0.1 ML to 9 cm{sup −1} at 0.77 ML. Analysis of the transients reveals that the non-adiabatic coupling between the adsorbate vibrational motion and the electrons becomes stronger with increasing coverage. This trend requires the frustrated rotational mode to be the cause of the non-adiabatic behavior, even for relatively weak laser excitation of the adsorbate. We attribute the coverage dependence to both an increase in the adsorbate electronic density of states and an increasingly anharmonic potential energy surface caused by repulsive interactions between neighboring CO adsorbates. This work thus reveals adsorbate-adsorbate interactions as a new way to control adsorbate non-adiabaticity.
Witzel, Wayne; Montano, Ines; Muller, Richard P.; Carroll, Malcolm S.
2015-08-19
In this paper, we present a strategy for producing multiqubit gates that promise high fidelity with minimal tuning requirements. Our strategy combines gap protection from the adiabatic theorem with dynamical decoupling in a complementary manner. Energy-level transition errors are protected by adiabaticity and remaining phase errors are mitigated via dynamical decoupling. This is a powerful way to divide and conquer the various error channels. In order to accomplish this without violating a no-go theorem regarding black-box dynamically corrected gates [Phys. Rev. A 80, 032314 (2009)], we require a robust operating point (sweet spot) in control space where the qubits interactmore » with little sensitivity to noise. There are also energy gap requirements for effective adiabaticity. We apply our strategy to an architecture in Si with P donors where we assume we can shuttle electrons between different donors. Electron spins act as mobile ancillary qubits and P nuclear spins act as long-lived data qubits. Furthermore, this system can have a very robust operating point where the electron spin is bound to a donor in the quadratic Stark shift regime. High fidelity single qubit gates may be performed using well-established global magnetic resonance pulse sequences. Single electron-spin preparation and measurement has also been demonstrated. Thus, putting this all together, we present a robust universal gate set for quantum computation.« less
NASA Astrophysics Data System (ADS)
Witzel, Wayne M.; Montaño, Inès; Muller, Richard P.; Carroll, Malcolm S.
2015-08-01
We present a strategy for producing multiqubit gates that promise high fidelity with minimal tuning requirements. Our strategy combines gap protection from the adiabatic theorem with dynamical decoupling in a complementary manner. Energy-level transition errors are protected by adiabaticity and remaining phase errors are mitigated via dynamical decoupling. This is a powerful way to divide and conquer the various error channels. In order to accomplish this without violating a no-go theorem regarding black-box dynamically corrected gates [Phys. Rev. A 80, 032314 (2009), 10.1103/PhysRevA.80.032314], we require a robust operating point (sweet spot) in control space where the qubits interact with little sensitivity to noise. There are also energy gap requirements for effective adiabaticity. We apply our strategy to an architecture in Si with P donors where we assume we can shuttle electrons between different donors. Electron spins act as mobile ancillary qubits and P nuclear spins act as long-lived data qubits. This system can have a very robust operating point where the electron spin is bound to a donor in the quadratic Stark shift regime. High fidelity single qubit gates may be performed using well-established global magnetic resonance pulse sequences. Single electron-spin preparation and measurement has also been demonstrated. Putting this all together, we present a robust universal gate set for quantum computation.
Witzel, Wayne; Montano, Ines; Muller, Richard P.; Carroll, Malcolm S.
2015-08-19
In this paper, we present a strategy for producing multiqubit gates that promise high fidelity with minimal tuning requirements. Our strategy combines gap protection from the adiabatic theorem with dynamical decoupling in a complementary manner. Energy-level transition errors are protected by adiabaticity and remaining phase errors are mitigated via dynamical decoupling. This is a powerful way to divide and conquer the various error channels. In order to accomplish this without violating a no-go theorem regarding black-box dynamically corrected gates [Phys. Rev. A 80, 032314 (2009)], we require a robust operating point (sweet spot) in control space where the qubits interact with little sensitivity to noise. There are also energy gap requirements for effective adiabaticity. We apply our strategy to an architecture in Si with P donors where we assume we can shuttle electrons between different donors. Electron spins act as mobile ancillary qubits and P nuclear spins act as long-lived data qubits. Furthermore, this system can have a very robust operating point where the electron spin is bound to a donor in the quadratic Stark shift regime. High fidelity single qubit gates may be performed using well-established global magnetic resonance pulse sequences. Single electron-spin preparation and measurement has also been demonstrated. Thus, putting this all together, we present a robust universal gate set for quantum computation.
Witzel, Wayne M.; Montaño, Inès; Muller, Richard P.; Carroll, Malcolm S.
2015-08-19
In this study, we present a strategy for producing multiqubit gates that promise high fidelity with minimal tuning requirements. Our strategy combines gap protection from the adiabatic theorem with dynamical decoupling in a complementary manner. Energy-level transition errors are protected by adiabaticity and remaining phase errors are mitigated via dynamical decoupling. This is a powerful way to divide and conquer the various error channels. In order to accomplish this without violating a no-go theorem regarding black-box dynamically corrected gates [Phys. Rev. A 80, 032314 (2009)], we require a robust operating point (sweet spot) in control space where the qubits interact with little sensitivity to noise. There are also energy gap requirements for effective adiabaticity. We apply our strategy to an architecture in Si with P donors where we assume we can shuttle electrons between different donors. Electron spins act as mobile ancillary qubits and P nuclear spins act as long-lived data qubits. This system can have a very robust operating point where the electron spin is bound to a donor in the quadratic Stark shift regime. High fidelity single qubit gates may be performed using well-established global magnetic resonance pulse sequences. Single electron-spin preparation and measurement has also been demonstrated. Putting this all together, we present a robust universal gate set for quantum computation.
Nonadiabatic transitions in finite-time adiabatic rapid passage
NASA Astrophysics Data System (ADS)
Lu, T.; Miao, X.; Metcalf, H.
2007-06-01
To apply the adiabatic rapid passage process repetitively [T. Lu, X. Miao, and H. Metcalf, Phys. Rev. A 71, 061405(R) (2005)], the nonadiabatic transition probability of a two-level atom subject to chirped light pulses over a finite period of time needs to be calculated. Using a unitary first-order perturbation method in the rotating adiabatic frame, an approximate formula has been derived for such transition probabilities in the entire parameter space of the pulses.
Realization of adiabatic Aharonov-Bohm scattering with neutrons
NASA Astrophysics Data System (ADS)
Sjöqvist, Erik; Almquist, Martin; Mattsson, Ken; Gürkan, Zeynep Nilhan; Hessmo, Björn
2015-11-01
The adiabatic Aharonov-Bohm (AB) effect is a manifestation of the Berry phase acquired when some slow variables take a planar spin around a loop. While the effect has been observed in molecular spectroscopy, direct measurement of the topological phase shift in a scattering experiment has been elusive in the past. Here, we demonstrate an adiabatic AB effect by explicit simulation of the dynamics of unpolarized very slow neutrons that scatter on a long straight current-carrying wire.
Shortcuts to adiabaticity for non-Hermitian systems
Ibanez, S.; Martinez-Garaot, S.; Torrontegui, E.; Muga, J. G.; Chen Xi
2011-08-15
Adiabatic processes driven by non-Hermitian, time-dependent Hamiltonians may be sped up by generalizing inverse engineering techniques based on counter-diabatic (transitionless driving) algorithms or on dynamical invariants. We work out the basic theory and examples described by two-level Hamiltonians: the acceleration of rapid adiabatic passage with a decaying excited level and of the dynamics of a classical particle on an expanding harmonic oscillator.
Multiple coupled landscapes and non-adiabatic dynamics with applications to self-activating genes.
Chen, Cong; Zhang, Kun; Feng, Haidong; Sasai, Masaki; Wang, Jin
2015-11-21
Many physical, chemical and biochemical systems (e.g. electronic dynamics and gene regulatory networks) are governed by continuous stochastic processes (e.g. electron dynamics on a particular electronic energy surface and protein (gene product) synthesis) coupled with discrete processes (e.g. hopping among different electronic energy surfaces and on and off switching of genes). One can also think of the underlying dynamics as the continuous motion on a particular landscape and discrete hoppings among different landscapes. The main difference of such systems from the intra-landscape dynamics alone is the emergence of the timescale involved in transitions among different landscapes in addition to the timescale involved in a particular landscape. The adiabatic limit when inter-landscape hoppings are fast compared to continuous intra-landscape dynamics has been studied both analytically and numerically, but the analytical treatment of the non-adiabatic regime where the inter-landscape hoppings are slow or comparable to continuous intra-landscape dynamics remains challenging. In this study, we show that there exists mathematical mapping of the dynamics on 2(N) discretely coupled N continuous dimensional landscapes onto one single landscape in 2N dimensional extended continuous space. On this 2N dimensional landscape, eddy current emerges as a sign of non-equilibrium non-adiabatic dynamics and plays an important role in system evolution. Many interesting physical effects such as the enhancement of fluctuations, irreversibility, dissipation and optimal kinetics emerge due to non-adiabaticity manifested by the eddy current illustrated for an N = 1 self-activator. We further generalize our theory to the N-gene network with multiple binding sites and multiple synthesis rates for discretely coupled non-equilibrium stochastic physical and biological systems. PMID:26455835
Adiabatic calorimetric decomposition studies of 50 wt.% hydroxylamine/water.
Cisneros, L O; Rogers, W J; Mannan, M S
2001-03-19
Calorimetric data can provide a basis for determining potential hazards in reactions, storage, and transportation of process chemicals. This work provides calorimetric data for the thermal decomposition behavior in air of 50wt.% hydroxylamine/water (HA), both with and without added stabilizers, which was measured in closed cells with an automatic pressure tracking adiabatic calorimeter (APTAC). Among the data provided are onset temperatures, reaction order, activation energies, pressures of noncondensable products, thermal stability at 100 degrees C, and the effect of HA storage time. Discussed also are the catalytic effects of carbon steel, stainless steel, stainless steel with silica coating, inconel, titanium, and titanium with silica coating on the reaction self-heat rates and onset temperatures. In borosilicate glass cells, HA was relatively stable at temperatures up to 133 degrees C, where the HA decomposition self-heat rate reached 0.05 degrees C/min. The added stabilizers appeared to reduce HA decomposition rates in glass cells and at ambient temperatures. The tested metals and metal surfaces coated with silica acted as catalysts to lower the onset temperatures and increase the self-heat rates. PMID:11165058
Nonequilibrium adiabatic molecular dynamics simulations of methane clathrate hydrate decomposition
NASA Astrophysics Data System (ADS)
Alavi, Saman; Ripmeester, J. A.
2010-04-01
Nonequilibrium, constant energy, constant volume (NVE) molecular dynamics simulations are used to study the decomposition of methane clathrate hydrate in contact with water. Under adiabatic conditions, the rate of methane clathrate decomposition is affected by heat and mass transfer arising from the breakup of the clathrate hydrate framework and release of the methane gas at the solid-liquid interface and diffusion of methane through water. We observe that temperature gradients are established between the clathrate and solution phases as a result of the endothermic clathrate decomposition process and this factor must be considered when modeling the decomposition process. Additionally we observe that clathrate decomposition does not occur gradually with breakup of individual cages, but rather in a concerted fashion with rows of structure I cages parallel to the interface decomposing simultaneously. Due to the concerted breakup of layers of the hydrate, large amounts of methane gas are released near the surface which can form bubbles that will greatly affect the rate of mass transfer near the surface of the clathrate phase. The effects of these phenomena on the rate of methane hydrate decomposition are determined and implications on hydrate dissociation in natural methane hydrate reservoirs are discussed.
Non-Adiabatic MHD Modes in Periodic Magnetic Medium
NASA Astrophysics Data System (ADS)
Kumar, Nagendra; Kumar, Anil
High-resolution satellite observations reveal that many solar features such as penumbra and plume regions possess the structures with alternating properties. So we study the joint effect of periodic alternation of magnetic slabs and thermal mechanisms on the propagation of MHD waves. We consider a perfectly conducting fluid permeated by a magnetic field having the peri-odicity along x-axis and constant direction along z-axis. We suppose that the medium consists of alternating slabs of strong and weak homogeneous magnetic field with a sharp discontinuity at the boundary. The inclusion of non-adiabatic effects modifies the energy equation in which the thermal mechanisms (radiation, heating and thermal conduction) are added. The gravi-tational effects are negligible because wavelengths are assumed to be much smaller than the gravitational scale height. The dispersion relations for the surface and body modes are derived and analyzed in the limiting cases of thin and thick slabs. The dispersion curves depend upon the Bloch's wavenumber due to the periodicity in magnetic field. We have examined the be-havior of dispersion curves for different values of slab width ratio and Bloch's wavenumber as a function of dimensionless wavelength. It is shown that the width of structures influences the propagation speed of waves. Our results might be useful in understanding the wave propagation in plume regions, photosphere and spaghetti structures in solar wind.
Adiabatic nonlinear waves with trapped particles. III. Wave dynamics
Dodin, I. Y.; Fisch, N. J.
2012-01-15
The evolution of adiabatic waves with autoresonant trapped particles is described within the Lagrangian model developed in Paper I, under the assumption that the action distribution of these particles is conserved, and, in particular, that their number within each wavelength is a fixed independent parameter of the problem. One-dimensional nonlinear Langmuir waves with deeply trapped electrons are addressed as a paradigmatic example. For a stationary wave, tunneling into overcritical plasma is explained from the standpoint of the action conservation theorem. For a nonstationary wave, qualitatively different regimes are realized depending on the initial parameter S, which is the ratio of the energy flux carried by trapped particles to that carried by passing particles. At S < 1/2, a wave is stable and exhibits group velocity splitting. At S > 1/2, the trapped-particle modulational instability (TPMI) develops, in contrast with the existing theories of the TPMI yet in agreement with the general sideband instability theory. Remarkably, these effects are not captured by the nonlinear Schroedinger equation, which is traditionally considered as a universal model of wave self-action but misses the trapped-particle oscillation-center inertia.
Adiabatic theory in regions of strong field gradients. [in magnetosphere
NASA Technical Reports Server (NTRS)
Whipple, E. C.; Northrop, T. G.; Birmingham, T. J.
1986-01-01
The theory for the generalized first invariant for adiabatic motion of charged particles in regions where there are large gradients in magnetic or electric fields is developed. The general condition for an invariant to exist in such regions is that the potential well in which the particle oscillates change its shape slowly as the particle drifts. It is shown how the Kruskal (1962) procedure can be applied to obtain expressions for the invariant and for drift velocities that are asymptotic in a smallness parameter epsilon. The procedure is illustrated by obtaining the invariant and drift velocities for particles traversing a perpendicular shock, and the generalized invariant is compared with the magnetic moment, and the drift orbits with the actual orbits, for a particular case. In contrast to the magnetic moment, the generalized first invariant is better for large gyroradii (large kinetic energies) than for small gyroradii. Expressions for the invariant when an electrostatic potential jump is imposed across the perpendicular shock, and when the particle traverses a rotational shear layer with a small normal component of the magnetic field are given.
Li, Y. Q.; Ma, F. C.; Sun, M. T.
2013-10-21
A full three-dimensional global potential energy surface is reported first time for the title system, which is important for the photodissociation processes. It is obtained using double many-body expansion theory and an extensive set of accurate ab initio energies extrapolated to the complete basis set limit. Such a work can be recommended for dynamics studies of the N({sup 2}D) + H{sub 2} reaction, a reliable theoretical treatment of the photodissociation dynamics and as building blocks for constructing the double many-body expansion potential energy surface of larger nitrogen/hydrogen containing systems. In turn, a preliminary theoretical study of the reaction N({sup 2}D)+H{sub 2}(X{sup 1}Σ{sub g}{sup +})(ν=0,j=0)→NH(a{sup 1}Δ)+H({sup 2}S) has been carried out with the method of quasi-classical trajectory on the new potential energy surface. Integral cross sections and thermal rate constants have been calculated, providing perhaps the most reliable estimate of the integral cross sections and the rate constants known thus far for such a reaction.
Semiclassical Monte Carlo: A first principles approach to non-adiabatic molecular dynamics
White, Alexander J.; Gorshkov, Vyacheslav N.; Wang, Ruixi; Tretiak, Sergei; Mozyrsky, Dmitry
2014-11-14
Modeling the dynamics of photophysical and (photo)chemical reactions in extended molecular systems is a new frontier for quantum chemistry. Many dynamical phenomena, such as intersystem crossing, non-radiative relaxation, and charge and energy transfer, require a non-adiabatic description which incorporate transitions between electronic states. Additionally, these dynamics are often highly sensitive to quantum coherences and interference effects. Several methods exist to simulate non-adiabatic dynamics; however, they are typically either too expensive to be applied to large molecular systems (10's-100's of atoms), or they are based on ad hoc schemes which may include severe approximations due to inconsistencies in classical and quantum mechanics. We present, in detail, an algorithm based on Monte Carlo sampling of the semiclassical time-dependent wavefunction that involves running simple surface hopping dynamics, followed by a post-processing step which adds little cost. The method requires only a few quantities from quantum chemistry calculations, can systematically be improved, and provides excellent agreement with exact quantum mechanical results. Here we show excellent agreement with exact solutions for scattering results of standard test problems. Additionally, we find that convergence of the wavefunction is controlled by complex valued phase factors, the size of the non-adiabatic coupling region, and the choice of sampling function. These results help in determining the range of applicability of the method, and provide a starting point for further improvement.
Semiclassical Monte Carlo: A first principles approach to non-adiabatic molecular dynamics
NASA Astrophysics Data System (ADS)
White, Alexander J.; Gorshkov, Vyacheslav N.; Wang, Ruixi; Tretiak, Sergei; Mozyrsky, Dmitry
2014-11-01
Modeling the dynamics of photophysical and (photo)chemical reactions in extended molecular systems is a new frontier for quantum chemistry. Many dynamical phenomena, such as intersystem crossing, non-radiative relaxation, and charge and energy transfer, require a non-adiabatic description which incorporate transitions between electronic states. Additionally, these dynamics are often highly sensitive to quantum coherences and interference effects. Several methods exist to simulate non-adiabatic dynamics; however, they are typically either too expensive to be applied to large molecular systems (10's-100's of atoms), or they are based on ad hoc schemes which may include severe approximations due to inconsistencies in classical and quantum mechanics. We present, in detail, an algorithm based on Monte Carlo sampling of the semiclassical time-dependent wavefunction that involves running simple surface hopping dynamics, followed by a post-processing step which adds little cost. The method requires only a few quantities from quantum chemistry calculations, can systematically be improved, and provides excellent agreement with exact quantum mechanical results. Here we show excellent agreement with exact solutions for scattering results of standard test problems. Additionally, we find that convergence of the wavefunction is controlled by complex valued phase factors, the size of the non-adiabatic coupling region, and the choice of sampling function. These results help in determining the range of applicability of the method, and provide a starting point for further improvement.
The role of adiabaticity in alkali atom-fine structure mixing
NASA Astrophysics Data System (ADS)
Eshel, Ben; Weeks, David E.; Perram, Glen P.
2014-02-01
Fine-structure mixing cross-sections for the alkalis in collisions with the rare gases are reviewed. Included in the review are all the rare gases in collisions with all of the first excited state of the alkalis, the second excited state for K, Rb and Cs and the third excited state for Rb and Cs. The cross-sections are converted to probabilities for energy transfer using a quantum-defect calculated cross-section and are then presented as a function of adiabaticity. The data shows a clear decreasing trend with adiabaticity but secondary factors prevent the probabilities from decreasing as quickly as expected. Polarizability is introduced as a proxy for the secondary influences on the data as it increases with both rare gas partner and alkali excited state. The polarizability is shown to cause the probability of fine structure transition to be higher than expected. An empirical model is introduced and fit to the data. Future work will develop a model using time-independent perturbation theory in order to further develop a physical rational for the dependence of fine structure cross sections on adiabaticity and to further understand the secondary influences on the probability for fine structure transition.
Thermal explosion hazards on 18650 lithium ion batteries with a VSP2 adiabatic calorimeter.
Jhu, Can-Yong; Wang, Yih-Wen; Shu, Chi-Min; Chang, Jian-Chuang; Wu, Hung-Chun
2011-08-15
Thermal abuse behaviors relating to adiabatic runaway reactions in commercial 18650 lithium ion batteries (LiCoO(2)) are being studied in an adiabatic calorimeter, vent sizing package 2 (VSP2). We select four worldwide battery producers, Sony, Sanyo, Samsung and LG, and tested their Li-ion batteries, which have LiCoO(2) cathodes, to determine their thermal instabilities and adiabatic runaway features. The charged (4.2V) and uncharged (3.7 V) 18650 Li-ion batteries are tested using a VSP2 with a customized stainless steel test can to evaluate their thermal hazard characteristics, such as the initial exothermic temperature (T(0)), the self-heating rate (dT/dt), the pressure rise rate (dP/dt), the pressure-temperature profiles and the maximum temperature (T(max)) and pressure (P(max)). The T(max) and P(max) of the charged Li-ion battery during the runaway reaction reach 903.0°C and 1565.9 psig (pound-force per square inch gauge), respectively. This result leads to a thermal explosion, and the heat of reaction is 26.2 kJ. The thermokinetic parameters of the reaction of LiCoO(2) batteries are also determined using the Arrhenius model. The thermal reaction mechanism of the Li-ion battery (pack) proved to be an important safety concern for energy storage. Additionally, use of the VSP2 to classify the self-reactive ratings of the various Li-ion batteries demonstrates a new application of the adiabatic calorimetric methodology. PMID:21612866
Adiabatic condition and the quantum hitting time of Markov chains
Krovi, Hari; Ozols, Maris; Roland, Jeremie
2010-08-15
We present an adiabatic quantum algorithm for the abstract problem of searching marked vertices in a graph, or spatial search. Given a random walk (or Markov chain) P on a graph with a set of unknown marked vertices, one can define a related absorbing walk P{sup '} where outgoing transitions from marked vertices are replaced by self-loops. We build a Hamiltonian H(s) from the interpolated Markov chain P(s)=(1-s)P+sP{sup '} and use it in an adiabatic quantum algorithm to drive an initial superposition over all vertices to a superposition over marked vertices. The adiabatic condition implies that, for any reversible Markov chain and any set of marked vertices, the running time of the adiabatic algorithm is given by the square root of the classical hitting time. This algorithm therefore demonstrates a novel connection between the adiabatic condition and the classical notion of hitting time of a random walk. It also significantly extends the scope of previous quantum algorithms for this problem, which could only obtain a full quadratic speedup for state-transitive reversible Markov chains with a unique marked vertex.
Hanaishi, Ryuji
2008-07-01
A stochastic Liouville equation (SLE) was numerically solved to obtain pulsed Fourier-transform (FT) EPR spectra on a radical pair system created in a photo-induced chemical reaction. Numerical calculations were applied to the photo-chemical reaction of deuterated acetone and 2-propanol at low temperatures. In this reaction system, the antiphase structures of the EPR signals, so called spin-correlated radical pair (SCRP) signals of two identical isopropyl ketyl radicals and spin-polarized free isopropyl ketyl radicals were observed by FT-EPR and continuous wave time-resolved (CW TR) EPR techniques. In the present work, FT-EPR spectra of the antiphase structure signals of the radical pair themselves as well as spin-polarized free radical signals were simulated. Additionally, rising behavior of free radical signals polarized by the radical pair mechanism (RPM) was also clarified. Furthermore two-dimensional (2D) FT-EPR nutation spectra were simulated in the both cases with and without the radical pairs by the use of SLE. In these simulations, strong DC components in the nutation frequency dimension, were well reproduced as was obtained in experiments. It was shown that relaxation during the microwave pulse was essential for the appearance of the DC components. PMID:18486510
Integrated polarization rotator/converter by stimulated Raman adiabatic passage.
Xiong, Xiao; Zou, Chang-Ling; Ren, Xi-Feng; Guo, Guang-Can
2013-07-15
We proposed a polarization rotator inspired by stimulated Raman adiabatic passage model from quantum optics, which is composed of a signal waveguide and an ancillary waveguide. The two orthogonal modes in signal waveguide and the oblique mode in ancillary waveguide form a Λ-type three-level system. By controlling the width of signal waveguide and the gap between two waveguides, adiabatic conversion between two orthogonal modes can be realized in the signal waveguide. With such adiabatic passage, polarization conversion is completed within 150 μm length, with the efficiencies over 99% for both conversions between horizontal polarization and vertical polarization. In addition, such a polarization rotator is quite robust against fabrication error, allowing a wide range of tolerances for the rotator geometric parameters. Our work is not only significative to photonic simulations of coherent quantum phenomena with engineered photonic waveguides, but also enlightens the practical applications of these phenomena in optical device designs. PMID:23938558
Adiabatic compressibility of myoglobin. Effect of axial ligand and denaturation.
Leung, W P; Cho, K C; Lo, Y M; Choy, C L
1986-03-01
An ultrasonic technique has been employed to study the adiabatic compressibility of three metmyoglobin derivatives (aquomet-, fluoromet- and azidometmyoglobin) at neutral pH, and aquometmyoglobin as a function of pH in the frequency range of 1-10 MHz at 20 degrees C. No difference was observed in the adiabatic compressibility of the various derivatives. This indicates that the binding of different axial ligands to myoglobin does not affect significantly the conformational fluctuations of the protein. The finding is consistent with the results of the hydrogen exchange rate experiment, indicating that both types of measurements are useful for the study of protein dynamics. Upon acid-induced denaturation, the adiabatic compressibility of myoglobin drops from 5.3 X 10(-12) cm2/dyn to 0.5 X 10(-12) cm2/dyn. Plausible reasons for such a decrease are discussed. PMID:3947645
Effect of dephasing on stimulated Raman adiabatic passage
Ivanov, P.A.; Vitanov, N.V.; Bergmann, K.
2004-12-01
This work explores the effect of phase relaxation on the population transfer efficiency in stimulated Raman adiabatic passage (STIRAP). The study is based on the Liouville equation, which is solved analytically in the adiabatic limit. The transfer efficiency of STIRAP is found to decrease exponentially with the dephasing rate; this effect is stronger for shorter pulse delays and weaker for larger delays, since the transition time is found to be inversely proportional to the pulse delay. Moreover, it is found that the transfer efficiency of STIRAP in the presence of dephasing does not depend on the peak Rabi frequencies at all, as long as they are sufficiently large to enforce adiabatic evolution; hence increasing the field intensity cannot reduce the dephasing losses. It is shown also that for any dephasing rate, the final populations of the initial state and the intermediate state are equal. For strong dephasing all three populations tend to (1/3)
Interaction-induced adiabatic cooling for antiferromagnetism in optical lattices
Dare, A.-M.; Raymond, L.; Albinet, G.; Tremblay, A.-M. S.
2007-08-01
In the experimental context of cold-fermion optical lattices, we discuss the possibilities to approach the pseudogap or ordered phases by manipulating the scattering length or the strength of the laser-induced lattice potential. Using the two-particle self-consistent approach, as well as quantum Monte Carlo simulations, we provide isentropic curves for the two- and three-dimensional Hubbard models at half-filling. These quantitative results are important for practical attempts to reach the ordered antiferromagnetic phase in experiments on optical lattices of two-component fermions. We find that adiabatically turning on the interaction in two dimensions to cool the system is not very effective. In three dimensions, adiabatic cooling to the antiferromagnetic phase can be achieved in such a manner, although the cooling efficiency is not as high as initially suggested by dynamical mean-field theory. Adiabatic cooling by turning off the repulsion beginning at strong coupling is possible in certain cases.
Adiabatic Quantum Programming: Minor Embedding With Hard Faults
Klymko, Christine F; Sullivan, Blair D; Humble, Travis S
2013-01-01
Adiabatic quantum programming defines the time-dependent mapping of a quantum algorithm into the hardware or logical fabric. An essential programming step is the embedding of problem-specific information into the logical fabric to define the quantum computational transformation. We present algorithms for embedding arbitrary instances of the adiabatic quantum optimization algorithm into a square lattice of specialized unit cells. Our methods are shown to be extensible in fabric growth, linear in time, and quadratic in logical footprint. In addition, we provide methods for accommodating hard faults in the logical fabric without invoking approximations to the original problem. These hard fault-tolerant embedding algorithms are expected to prove useful for benchmarking the adiabatic quantum optimization algorithm on existing quantum logical hardware. We illustrate this versatility through numerical studies of embeddabilty versus hard fault rates in square lattices of complete bipartite unit cells.
Shortcuts to adiabaticity in a time-dependent box
Campo, A. del; Boshier, M. G.
2012-01-01
A method is proposed to drive an ultrafast non-adiabatic dynamics of an ultracold gas trapped in a time-dependent box potential. The resulting state is free from spurious excitations associated with the breakdown of adiabaticity, and preserves the quantum correlations of the initial state up to a scaling factor. The process relies on the existence of an adiabatic invariant and the inversion of the dynamical self-similar scaling law dictated by it. Its physical implementation generally requires the use of an auxiliary expulsive potential. The method is extended to a broad family of interacting many-body systems. As illustrative examples we consider the ultrafast expansion of a Tonks-Girardeau gas and of Bose-Einstein condensates in different dimensions, where the method exhibits an excellent robustness against different regimes of interactions and the features of an experimentally realizable box potential. PMID:22970340
Adiabatic quantum programming: minor embedding with hard faults
NASA Astrophysics Data System (ADS)
Klymko, Christine; Sullivan, Blair D.; Humble, Travis S.
2013-11-01
Adiabatic quantum programming defines the time-dependent mapping of a quantum algorithm into an underlying hardware or logical fabric. An essential step is embedding problem-specific information into the quantum logical fabric. We present algorithms for embedding arbitrary instances of the adiabatic quantum optimization algorithm into a square lattice of specialized unit cells. These methods extend with fabric growth while scaling linearly in time and quadratically in footprint. We also provide methods for handling hard faults in the logical fabric without invoking approximations to the original problem and illustrate their versatility through numerical studies of embeddability versus fault rates in square lattices of complete bipartite unit cells. The studies show that these algorithms are more resilient to faulty fabrics than naive embedding approaches, a feature which should prove useful in benchmarking the adiabatic quantum optimization algorithm on existing faulty hardware.
Non Adiabatic Evolution of Elliptical Galaxies by Dynamical Friction
NASA Astrophysics Data System (ADS)
Arena, S. E.; Bertin, G.; Liseikina, T.; Pegoraro, F.
2007-05-01
Many astrophysical problems, ranging from structure formation in cosmology to dynamics of elliptical galaxies, refer to slow processes of evolution of essentially collisionless self-gravitating systems. In order to determine the relevant quasi-equilibrium configuration at time t from given initial conditions, it is often argued that such slow evolution may be approximated in terms of adiabatic evolution, for the calculation of which efficient semi--analytical techniques are available. Here we focus on the slow process of evolution, induced by dynamical friction of a host stellar system on a minority component of "satellites", to determine to what extent an adiabatic description might be applied. The study is realized by means of N--body simulations of the evolution of the total system (the stellar system plus the minority component), in a controlled numerical environment. In particular, we compare the evolution from initial to final configurations of the system subject to dynamical friction with that of the same system evolved adiabatically (in the absence of dynamical friction). We consider two classes of galaxy models characterized by significantly different density and pressure anisotropy profiles. We demonstrate that, for the examined process, the evolution driven by dynamical friction is significantly different from the adiabatic case, not only quantitatively, but also qualitatively. The two classes of galaxy models considered in this investigation exhibit generally similar trends in evolution, with one exception: concentrated models reach a final total density profile, in the internal region, shallower than the initial one, while galaxy models with a broad core show the opposite behaviour. The evolution of elliptical galaxies induced by dynamical friction is a slow process but it is not adiabatic. The results of our investigation should be taken as a warning against the indiscriminate use of adiabatic growth prescriptions in studies of the structure of
Adiabatic invariants, diffusion and acceleration in rigid body dynamics
NASA Astrophysics Data System (ADS)
Borisov, Alexey V.; Mamaev, Ivan S.
2016-03-01
The onset of adiabatic chaos in rigid body dynamics is considered. A comparison of the analytically calculated diffusion coefficient describing probabilistic effects in the zone of chaos with a numerical experiment is made. An analysis of the splitting of asymptotic surfaces is performed and uncertainty curves are constructed in the Poincaré-Zhukovsky problem. The application of Hamiltonian methods to nonholonomic systems is discussed. New problem statements are given which are related to the destruction of an adiabatic invariant and to the acceleration of the system (Fermi's acceleration).
Quantum dynamics by the constrained adiabatic trajectory method
Leclerc, A.; Jolicard, G.; Guerin, S.; Killingbeck, J. P.
2011-03-15
We develop the constrained adiabatic trajectory method (CATM), which allows one to solve the time-dependent Schroedinger equation constraining the dynamics to a single Floquet eigenstate, as if it were adiabatic. This constrained Floquet state (CFS) is determined from the Hamiltonian modified by an artificial time-dependent absorbing potential whose forms are derived according to the initial conditions. The main advantage of this technique for practical implementation is that the CFS is easy to determine even for large systems since its corresponding eigenvalue is well isolated from the others through its imaginary part. The properties and limitations of the CATM are explored through simple examples.
Speeding up Adiabatic Quantum State Transfer by Using Dressed States
NASA Astrophysics Data System (ADS)
Baksic, Alexandre; Ribeiro, Hugo; Clerk, Aashish A.
2016-06-01
We develop new pulse schemes to significantly speed up adiabatic state transfer protocols. Our general strategy involves adding corrections to an initial control Hamiltonian that harness nonadiabatic transitions. These corrections define a set of dressed states that the system follows exactly during the state transfer. We apply this approach to stimulated Raman adiabatic passage protocols and show that a suitable choice of dressed states allows one to design fast protocols that do not require additional couplings, while simultaneously minimizing the occupancy of the "intermediate" level.
Gravitational Chern-Simons and the adiabatic limit
McLellan, Brendan
2010-12-15
We compute the gravitational Chern-Simons term explicitly for an adiabatic family of metrics using standard methods in general relativity. We use the fact that our base three-manifold is a quasiregular K-contact manifold heavily in this computation. Our key observation is that this geometric assumption corresponds exactly to a Kaluza-Klein Ansatz for the metric tensor on our three-manifold, which allows us to translate our problem into the language of general relativity. Similar computations have been performed by Guralnik et al.[Ann. Phys. 308, 222 (2008)], although not in the adiabatic context.
Spatial adiabatic passage: a review of recent progress
NASA Astrophysics Data System (ADS)
Menchon-Enrich, R.; Benseny, A.; Ahufinger, V.; Greentree, A. D.; Busch, Th; Mompart, J.
2016-07-01
Adiabatic techniques are known to allow for engineering quantum states with high fidelity. This requirement is currently of large interest, as applications in quantum information require the preparation and manipulation of quantum states with minimal errors. Here we review recent progress on developing techniques for the preparation of spatial states through adiabatic passage, particularly focusing on three state systems. These techniques can be applied to matter waves in external potentials, such as cold atoms or electrons, and to classical waves in waveguides, such as light or sound.
Spatial adiabatic passage: a review of recent progress.
Menchon-Enrich, R; Benseny, A; Ahufinger, V; Greentree, A D; Busch, Th; Mompart, J
2016-07-01
Adiabatic techniques are known to allow for engineering quantum states with high fidelity. This requirement is currently of large interest, as applications in quantum information require the preparation and manipulation of quantum states with minimal errors. Here we review recent progress on developing techniques for the preparation of spatial states through adiabatic passage, particularly focusing on three state systems. These techniques can be applied to matter waves in external potentials, such as cold atoms or electrons, and to classical waves in waveguides, such as light or sound. PMID:27245462
Adiabatic fluctuations from cosmic strings in a contracting universe
Brandenberger, Robert H.; Takahashi, Tomo; Yamaguchi, Masahide E-mail: tomot@cc.saga-u.ac.jp
2009-07-01
We show that adiabatic, super-Hubble, and almost scale invariant density fluctuations are produced by cosmic strings in a contracting universe. An essential point is that isocurvature perturbations produced by topological defects such as cosmic strings on super-Hubble scales lead to a source term which seeds the growth of curvature fluctuations on these scales. Once the symmetry has been restored at high temperatures, the isocurvature seeds disappear, and the fluctuations evolve as adiabatic ones in the expanding phase. Thus, cosmic strings may be resurrected as a mechanism for generating the primordial density fluctuations observed today.
Quantum Adiabatic Pumping by Modulating Tunnel Phase in Quantum Dots
NASA Astrophysics Data System (ADS)
Taguchi, Masahiko; Nakajima, Satoshi; Kubo, Toshihiro; Tokura, Yasuhiro
2016-08-01
In a mesoscopic system, under zero bias voltage, a finite charge is transferred by quantum adiabatic pumping by adiabatically and periodically changing two or more control parameters. We obtained expressions for the pumped charge for a ring of three quantum dots (QDs) by choosing the magnetic flux penetrating the ring as one of the control parameters. We found that the pumped charge shows a steplike behavior with respect to the variance of the flux. The value of the step heights is not universal but depends on the trajectory of the control parameters. We discuss the physical origin of this behavior on the basis of the Fano resonant condition of the ring.
Classical nuclear motion coupled to electronic non-adiabatic transitions
NASA Astrophysics Data System (ADS)
Agostini, Federica; Abedi, Ali; Gross, E. K. U.
2014-12-01
Based on the exact factorization of the electron-nuclear wave function, we have recently proposed a mixed quantum-classical scheme [A. Abedi, F. Agostini, and E. K. U. Gross, Europhys. Lett. 106, 33001 (2014)] to deal with non-adiabatic processes. Here we present a comprehensive description of the formalism, including the full derivation of the equations of motion. Numerical results are presented for a model system for non-adiabatic charge transfer in order to test the performance of the method and to validate the underlying approximations.
Classical nuclear motion coupled to electronic non-adiabatic transitions
Agostini, Federica; Abedi, Ali; Gross, E. K. U.
2014-12-07
Based on the exact factorization of the electron-nuclear wave function, we have recently proposed a mixed quantum-classical scheme [A. Abedi, F. Agostini, and E. K. U. Gross, Europhys. Lett. 106, 33001 (2014)] to deal with non-adiabatic processes. Here we present a comprehensive description of the formalism, including the full derivation of the equations of motion. Numerical results are presented for a model system for non-adiabatic charge transfer in order to test the performance of the method and to validate the underlying approximations.
Non-adiabatic and adiabatic transitions at level crossing with decay: two- and three-level systems
NASA Astrophysics Data System (ADS)
Kenmoe, M. B.; Mkam Tchouobiap, S. E.; Kenfack Sadem, C.; Tchapda, A. B.; Fai, L. C.
2015-03-01
We investigate the Landau-Zener (LZ) like dynamics of decaying two- and three-level systems with decay rates {{Γ }1} and {{Γ }2} for levels with minimum and maximum spin projection. Non-adiabatic and adiabatic transition probabilities are calculated from diabatic and adiabatic bases for two- and three-level systems. We extend the familiar two-level model of atoms with decay from the excited state out of the system into the hierarchy of three-level models which can be solved analytically or computationally in a non-perturbative manner. Exact analytical solutions are obtained within the framework of an extended form of the proposed procedure which enables to take into account all possible initial moments rather than large negative time {{t}0}=-∞ as in standard LZ problems. We elucidate the applications of our results from a unified theoretical basis that numerically analyzes the dynamics of a system as probed by experiments.
Non-adiabatic dynamics around a conical intersection with surface-hopping coupled coherent states
NASA Astrophysics Data System (ADS)
Humeniuk, Alexander; Mitrić, Roland
2016-06-01
A surface-hopping extension of the coupled coherent states-method [D. Shalashilin and M. Child, Chem. Phys. 304, 103-120 (2004)] for simulating non-adiabatic dynamics with quantum effects of the nuclei is put forward. The time-dependent Schrödinger equation for the motion of the nuclei is solved in a moving basis set. The basis set is guided by classical trajectories, which can hop stochastically between different electronic potential energy surfaces. The non-adiabatic transitions are modelled by a modified version of Tully's fewest switches algorithm. The trajectories consist of Gaussians in the phase space of the nuclei (coherent states) combined with amplitudes for an electronic wave function. The time-dependent matrix elements between different coherent states determine the amplitude of each trajectory in the total multistate wave function; the diagonal matrix elements determine the hopping probabilities and gradients. In this way, both interference effects and non-adiabatic transitions can be described in a very compact fashion, leading to the exact solution if convergence with respect to the number of trajectories is achieved and the potential energy surfaces are known globally. The method is tested on a 2D model for a conical intersection [A. Ferretti, J. Chem. Phys. 104, 5517 (1996)], where a nuclear wavepacket encircles the point of degeneracy between two potential energy surfaces and interferes with itself. These interference effects are absent in classical trajectory-based molecular dynamics but can be fully incorpo rated if trajectories are replaced by surface hopping coupled coherent states.
Non-adiabatic dynamics around a conical intersection with surface-hopping coupled coherent states.
Humeniuk, Alexander; Mitrić, Roland
2016-06-21
A surface-hopping extension of the coupled coherent states-method [D. Shalashilin and M. Child, Chem. Phys. 304, 103-120 (2004)] for simulating non-adiabatic dynamics with quantum effects of the nuclei is put forward. The time-dependent Schrödinger equation for the motion of the nuclei is solved in a moving basis set. The basis set is guided by classical trajectories, which can hop stochastically between different electronic potential energy surfaces. The non-adiabatic transitions are modelled by a modified version of Tully's fewest switches algorithm. The trajectories consist of Gaussians in the phase space of the nuclei (coherent states) combined with amplitudes for an electronic wave function. The time-dependent matrix elements between different coherent states determine the amplitude of each trajectory in the total multistate wave function; the diagonal matrix elements determine the hopping probabilities and gradients. In this way, both interference effects and non-adiabatic transitions can be described in a very compact fashion, leading to the exact solution if convergence with respect to the number of trajectories is achieved and the potential energy surfaces are known globally. The method is tested on a 2D model for a conical intersection [A. Ferretti, J. Chem. Phys. 104, 5517 (1996)], where a nuclear wavepacket encircles the point of degeneracy between two potential energy surfaces and interferes with itself. These interference effects are absent in classical trajectory-based molecular dynamics but can be fully incorpo rated if trajectories are replaced by surface hopping coupled coherent states. PMID:27334155
NASA Astrophysics Data System (ADS)
Valeev, Edward F.; Allen, Wesley D.; Hernandez, Rigoberto; Sherrill, C. David; Schaefer, Henry F.
2003-05-01
For selected first- and second-row atoms, correlation-optimized Gaussian k functions have been determined and used in the construction of septuple-ζ basis sets for the correlation-consistent cc-pVXZ and aug-cc-pVXZ series. Restricted Hartree-Fock (RHF) and second-order Møller-Plesset (MP2) total and pair energies were computed for H, N, O, F, S, H2, N2, HF, H2O, and (H2O)2 to demonstrate the consistency of the new septuple-ζ basis sets as extensions of the established (aug)-cc-pVXZ series. The pV7Z and aug-pV7Z sets were then employed in numerous extrapolation schemes on the test species to probe the accuracy limits of the conventional MP2 method vis-à-vis explicitly correlated (MP2-R12/A) benchmarks. For (singlet, triplet) pairs, (X+1/2)-n functional forms with n=(3, 5) proved best for extrapolations. The (mean abs. relative error, std. dev.) among the 73 singlet pair energies in the dataset is (1.96%, 0.54%) and (1.72%, 0.51%) for explicit computations with the pV7Z and aug-pV7Z basis sets, respectively, but only (0.07%, 0.09%) after two-point, 6Z/7Z extrapolations with the (X+1/2)-3 form. The effects of k functions on molecular relative energies were examined by application of the septuple-ζ basis sets to the barrier to linearity and the dimerization energy of water. In the former case, an inherent uncertainty in basis set extrapolations persists which is comparable in size to the error (≈20 cm-1) in explicit aug-pV7Z computations, revealing fundamental limits of orbital expansion methods in the domain of subchemical accuracy (0.1 kcal mol-1).
NASA Astrophysics Data System (ADS)
Kimura, Jun-Ichi; Kawabata, Hiroshi
2014-06-01
numerical mass balance calculation model for the adiabatic melting of a dry to hydrous peridotite has been programmed in order to simulate the trace element compositions of basalts from mid-ocean ridges, back-arc basins, ocean islands, and large igneous provinces. The Excel spreadsheet-based calculator, Hydrous Adiabatic Mantle Melting Simulator version 1 (HAMMS1) uses (1) a thermodynamic model of fractional adiabatic melting of mantle peridotite, with (2) the parameterized experimental melting relationships of primitive to depleted mantle sources in terms of pressure, temperature, water content, and degree of partial melting. The trace element composition of the model basalt is calculated from the accumulated incremental melts within the adiabatic melting regime, with consideration for source depletion. The mineralogic mode in the primitive to depleted source mantle in adiabat is calculated using parameterized experimental results. Partition coefficients of the trace elements of mantle minerals are parameterized to melt temperature mostly from a lattice strain model and are tested using the latest compilations of experimental results. The parameters that control the composition of trace elements in the model are as follows: (1) mantle potential temperature, (2) water content in the source mantle, (3) depth of termination of adiabatic melting, and (4) source mantle depletion. HAMMS1 enables us to obtain the above controlling parameters using Monte Carlo fitting calculations and by comparing the calculated basalt compositions to primary basalt compositions. Additionally, HAMMS1 compares melting parameters with a major element model, which uses petrogenetic grids formulated from experimental results, thus providing better constraints on the source conditions.
Bailey, Nicholas P.; Bøhling, Lasse; Veldhorst, Arno A.; Schrøder, Thomas B.; Dyre, Jeppe C.
2013-11-14
We derive exact results for the rate of change of thermodynamic quantities, in particular, the configurational specific heat at constant volume, C{sub V}, along configurational adiabats (curves of constant excess entropy S{sub ex}). Such curves are designated isomorphs for so-called Roskilde liquids, in view of the invariance of various structural and dynamical quantities along them. The slope of the isomorphs in a double logarithmic representation of the density-temperature phase diagram, γ, can be interpreted as one third of an effective inverse power-law potential exponent. We show that in liquids where γ increases (decreases) with density, the contours of C{sub V} have smaller (larger) slope than configurational adiabats. We clarify also the connection between γ and the pair potential. A fluctuation formula for the slope of the C{sub V}-contours is derived. The theoretical results are supported with data from computer simulations of two systems, the Lennard-Jones fluid, and the Girifalco fluid. The sign of dγ/dρ is thus a third key parameter in characterizing Roskilde liquids, after γ and the virial-potential energy correlation coefficient R. To go beyond isomorph theory we compare invariance of a dynamical quantity, the self-diffusion coefficient, along adiabats and C{sub V}-contours, finding it more invariant along adiabats.
NASA Astrophysics Data System (ADS)
Clary, D. C.; Connor, J. N. L.
Rotationally adiabatic distorted wave (RADW) and vibrationally adiabatic distorted wave (VADW) calculations of total and differential cross sections are reported for the three-dimensional H + H2(v=0, j=0) →H2(v'=0, j') + H and D + H2(v=0, j=0) →DH(v'=0, j') + H chemical reactions. Both the Porter-Karplus (PK) and the Siegbahn-Liu-Truhlar-Horowitz (SLTH) potential energy surfaces are used. The RADW results for D+H2 on the SLTH potential surface agree well with those obtained by Yung et al. In calculations using the PK surface, we obtain poor agreement with the RADW results reported for the H + H2 reaction by Choi and Tang, and for the D + H2 reaction by Tang and Choi. Reasons for these discrepancies are discussed. The absolute total RADW cross sections for the H + H2 reaction using both potential surfaces fall well below those obtained in accurate quantum calculations while the VADW total cross sections are smaller in magnitude than the RADW cross sections. The RADW and VADW results for relative rotational population distributions and for normalized differential cross sections are almost identical, and agree well with accurate quantum calculations for these quantities for the H + H2 reaction using the PK potential surface.
The adiabatic phase mixing and heating of electrons in Buneman turbulence
Che, H.; Goldstein, M. L.; Drake, J. F.; Swisdak, M.
2013-06-15
The nonlinear development of the strong Buneman instability and the associated fast electron heating in thin current layers with Ω{sub e}/ω{sub pe}<1 is explored. Phase mixing of the electrons in wave potential troughs and a rapid increase in temperature are observed during the saturation of the instability. We show that the motion of trapped electrons can be described using a Hamiltonian formalism in the adiabatic approximation. The process of separatrix crossing as electrons are trapped and de-trapped is irreversible and guarantees that the resulting electron energy gain is a true heating process.
Butler, L.J.
1993-02-28
The adiabatic Born-Oppenheimer potential energy surface approximation is not valid for reaction of a wide variety of energetic materials and organic fuels; coupling between electronic states of reacting species plays a key role in determining the selectivity of the chemical reactions induced. This research program initially studies this coupling in (1) selective C-Br bond fission in 1,3- bromoiodopropane, (2) C-S:S-H bond fission branching in CH{sub 3}SH, and (3) competition between bond fission channels and H{sub 2} elimination in CH{sub 3}NH{sub 2}.
A wedged-peak-pulse design with medium fuel adiabat for indirect-drive fusion
Fan, Zhengfeng; Ren, Guoli; Liu, Bin; Wu, Junfeng; He, X. T.; Liu, Jie; Wang, L. F.; Ye, Wenhua
2014-10-15
In the present letter, we propose the design of a wedged-peak pulse at the late stage of indirect drive. Our simulations of one- and two-dimensional radiation hydrodynamics show that the wedged-peak-pulse design can raise the drive pressure and capsule implosion velocity without significantly raising the fuel adiabat. It can thus balance the energy requirement and hydrodynamic instability control at both ablator/fuel interface and hot-spot/fuel interface. This investigation has implication in the fusion ignition at current mega-joule laser facilities.
BLF-SSH polarons coupled to acoustic phonons in the adiabatic limit
NASA Astrophysics Data System (ADS)
Chandler, Carl J.; Marsiglio, F.
2014-12-01
We survey polaron formation in the Barisić-Labbé-Friedel and Su-Schrieffer-Heeger (BLF-SSH) model using acoustic phonons in the adiabatic limit. Multiple different numerical optimization routines and strong-coupling analytical calculations are used to find a robust ground-state energy for a wide range of coupling strengths. The electronic configuration and accompanying ionic distortions of the polaron were determined, as well as a nonzero critical coupling strength for polaron formation in two and three dimensions.
Lagrangian formalism for adiabatic fluids on five-dimensional space-time.
NASA Astrophysics Data System (ADS)
Künzle, H. P.
1986-02-01
The recently developed Lagrangian formalism on extended five-dimensional space-time that permits a unified description of general relativistic and gravitating nonrelativistic classical fields is applied to a model of an adiabatic perfect fluid described in terms of Lagrangian coordinates. The Lagrangian density is chosen as an arbitrary Lorentz- (or Galilei-) invariant function of the 5-current vector and leads, by variation with respect to frame fields, to a 5-stress-energy tensor, whose additional components are naturally interpreted as an entropy-flux vector.
Adiabatic quantum computing with phase modulated laser pulses
Goswami, Debabrata
2005-01-01
Implementation of quantum logical gates for multilevel systems is demonstrated through decoherence control under the quantum adiabatic method using simple phase modulated laser pulses. We make use of selective population inversion and Hamiltonian evolution with time to achieve such goals robustly instead of the standard unitary transformation language. PMID:17195865
Does temperature increase or decrease in adiabatic decompression of magma?
NASA Astrophysics Data System (ADS)
Kilinc, A. I.; Ghiorso, M. S.; Khan, T.
2011-12-01
We have modeled adiabatic decompression of an andesitic and a basaltic magma as an isentropic process using the Melts algorithm. Our modeling shows that during adiabatic decompression temperature of andesitic magma increases but temperature of basaltic magma decreases. In an isentropic process entropy is constant so change of temperature with pressure can be written as dT/dP=T (dV/dT)/Cp where T (dV/dT)/Cp is generally positive. If delta P is negative so is delta T. In general, in the absence of phase change, we expect the temperature to decrease with adiabatic decompression. The effect of crystallization is to turn a more entropic phase (liquid) into a less entropic phase (solid), which must be compensated by raising the temperature. If during adiabatic decompression there is small amount or no crystallization, T (dV/dT)/Cp effect which lowers the temperature overwhelms the small amount of crystallization, which raises the temperature, and overall system temperature decreases.
A Kinetic Study of the Adiabatic Polymerization of Acrylamide.
ERIC Educational Resources Information Center
Thomson, R. A. M.
1986-01-01
Discusses theory, procedures, and results for an experiment which demonstrates the application of basic physics to chemical problems. The experiment involves the adiabatic process, in which polymerization carried out in a vacuum flask is compared to the theoretical prediction of the model with the temperature-time curve obtained in practice. (JN)
The flat Grothendieck-Riemann-Roch theorem without adiabatic techniques
NASA Astrophysics Data System (ADS)
Ho, Man-Ho
2016-09-01
In this paper we give a simplified proof of the flat Grothendieck-Riemann-Roch theorem. The proof makes use of the local family index theorem and basic computations of the Chern-Simons form. In particular, it does not involve any adiabatic limit computation of the reduced eta-invariant.
Fast Quasi-Adiabatic Gas Cooling: An Experiment Revisited
ERIC Educational Resources Information Center
Oss, S.; Gratton, L. M.; Calza, G.; Lopez-Arias, T.
2012-01-01
The well-known experiment of the rapid expansion and cooling of the air contained in a bottle is performed with a rapidly responsive, yet very cheap thermometer. The adiabatic, low temperature limit is approached quite closely and measured with our apparatus. A straightforward theoretical model for this process is also presented and discussed.…
Failure of geometric electromagnetism in the adiabatic vector Kepler problem
Anglin, J.R.; Schmiedmayer, J.
2004-02-01
The magnetic moment of a particle orbiting a straight current-carrying wire may precess rapidly enough in the wire's magnetic field to justify an adiabatic approximation, eliminating the rapid time dependence of the magnetic moment and leaving only the particle position as a slow degree of freedom. To zeroth order in the adiabatic expansion, the orbits of the particle in the plane perpendicular to the wire are Keplerian ellipses. Higher-order postadiabatic corrections make the orbits precess, but recent analysis of this 'vector Kepler problem' has shown that the effective Hamiltonian incorporating a postadiabatic scalar potential ('geometric electromagnetism') fails to predict the precession correctly, while a heuristic alternative succeeds. In this paper we resolve the apparent failure of the postadiabatic approximation, by pointing out that the correct second-order analysis produces a third Hamiltonian, in which geometric electromagnetism is supplemented by a tensor potential. The heuristic Hamiltonian of Schmiedmayer and Scrinzi is then shown to be a canonical transformation of the correct adiabatic Hamiltonian, to second order. The transformation has the important advantage of removing a 1/r{sup 3} singularity which is an artifact of the adiabatic approximation.
When an Adiabatic Irreversible Expansion or Compression Becomes Reversible
ERIC Educational Resources Information Center
Anacleto, Joaquim; Ferreira, J. M.; Soares, A. A.
2009-01-01
This paper aims to contribute to a better understanding of the concepts of a "reversible process" and "entropy". For this purpose, an adiabatic irreversible expansion or compression is analysed, by considering that an ideal gas is expanded (compressed), from an initial pressure P[subscript i] to a final pressure P[subscript f], by being placed in…
Digitized adiabatic quantum computing with a superconducting circuit.
Barends, R; Shabani, A; Lamata, L; Kelly, J; Mezzacapo, A; Las Heras, U; Babbush, R; Fowler, A G; Campbell, B; Chen, Yu; Chen, Z; Chiaro, B; Dunsworth, A; Jeffrey, E; Lucero, E; Megrant, A; Mutus, J Y; Neeley, M; Neill, C; O'Malley, P J J; Quintana, C; Roushan, P; Sank, D; Vainsencher, A; Wenner, J; White, T C; Solano, E; Neven, H; Martinis, John M
2016-06-01
Quantum mechanics can help to solve complex problems in physics and chemistry, provided they can be programmed in a physical device. In adiabatic quantum computing, a system is slowly evolved from the ground state of a simple initial Hamiltonian to a final Hamiltonian that encodes a computational problem. The appeal of this approach lies in the combination of simplicity and generality; in principle, any problem can be encoded. In practice, applications are restricted by limited connectivity, available interactions and noise. A complementary approach is digital quantum computing, which enables the construction of arbitrary interactions and is compatible with error correction, but uses quantum circuit algorithms that are problem-specific. Here we combine the advantages of both approaches by implementing digitized adiabatic quantum computing in a superconducting system. We tomographically probe the system during the digitized evolution and explore the scaling of errors with system size. We then let the full system find the solution to random instances of the one-dimensional Ising problem as well as problem Hamiltonians that involve more complex interactions. This digital quantum simulation of the adiabatic algorithm consists of up to nine qubits and up to 1,000 quantum logic gates. The demonstration of digitized adiabatic quantum computing in the solid state opens a path to synthesizing long-range correlations and solving complex computational problems. When combined with fault-tolerance, our approach becomes a general-purpose algorithm that is scalable. PMID:27279216
Digitized adiabatic quantum computing with a superconducting circuit
NASA Astrophysics Data System (ADS)
Barends, R.; Shabani, A.; Lamata, L.; Kelly, J.; Mezzacapo, A.; Heras, U. Las; Babbush, R.; Fowler, A. G.; Campbell, B.; Chen, Yu; Chen, Z.; Chiaro, B.; Dunsworth, A.; Jeffrey, E.; Lucero, E.; Megrant, A.; Mutus, J. Y.; Neeley, M.; Neill, C.; O’Malley, P. J. J.; Quintana, C.; Roushan, P.; Sank, D.; Vainsencher, A.; Wenner, J.; White, T. C.; Solano, E.; Neven, H.; Martinis, John M.
2016-06-01
Quantum mechanics can help to solve complex problems in physics and chemistry, provided they can be programmed in a physical device. In adiabatic quantum computing, a system is slowly evolved from the ground state of a simple initial Hamiltonian to a final Hamiltonian that encodes a computational problem. The appeal of this approach lies in the combination of simplicity and generality; in principle, any problem can be encoded. In practice, applications are restricted by limited connectivity, available interactions and noise. A complementary approach is digital quantum computing, which enables the construction of arbitrary interactions and is compatible with error correction, but uses quantum circuit algorithms that are problem-specific. Here we combine the advantages of both approaches by implementing digitized adiabatic quantum computing in a superconducting system. We tomographically probe the system during the digitized evolution and explore the scaling of errors with system size. We then let the full system find the solution to random instances of the one-dimensional Ising problem as well as problem Hamiltonians that involve more complex interactions. This digital quantum simulation of the adiabatic algorithm consists of up to nine qubits and up to 1,000 quantum logic gates. The demonstration of digitized adiabatic quantum computing in the solid state opens a path to synthesizing long-range correlations and solving complex computational problems. When combined with fault-tolerance, our approach becomes a general-purpose algorithm that is scalable.
The density temperature and the dry and wet virtual adiabats
NASA Technical Reports Server (NTRS)
Bartlo, J.; Betts, Alan K.
1991-01-01
A density temperature is introduced to represent virtual temperature and potential temperature on thermodynamic diagrams. This study reviews how the dry and wet virtual adiabats can be used to represent stability and air parcel density for unsaturated and cloudy air, and present formula and tabulations.
Adiabatic single scan two-dimensional NMR spectrocopy.
Pelupessy, Philippe
2003-10-01
New excitation schemes, based on the use adiabatic pulses, for single scan two-dimensional NMR experiments (Frydman et al., Proc. Nat. Acad. Sci. 2002, 99, 15 858-15 862) are introduced. The advantages are discussed. Applications in homo- and heteronuclear experiments are presented. PMID:14519020
SIMULATION OF CONTINUOUS-CONTACT SEPARATION PROCESSES: MULTICOMPONENT, ADIABATIC ABSORPTION
A new algorithm has been developed for the steady-state simulation of multicomponent, adiabatic absorption in packed columns. The system of differential model equations that describe the physical absorption process is reduced to algebraic equations by using a finite difference me...
Non-adiabatic response of relativistic radiation belt electrons to GEM magnetic storms
NASA Astrophysics Data System (ADS)
McAdams, K. L.; Reeves, G. D.
The importance of fully adiabatic effects in the relativistic radiation belt electron response to magnetic storms is poorly characterized due to many difficulties in calculating adiabatic flux response. Using the adiabatic flux model of Kim and Chan [1997a] and Los Alamos National Laboratory geosynchronous satellite data, we examine the relative timing of the adiabatic and non-adiabatic flux responses. In the three storms identified by the GEM community for in depth study, the non-adiabatic energization occurs hours earlier than the adiabatic re-energization. The adiabatic energization can account for only 10-20% of the flux increases in the first recovery stages, and only 1% of the flux increase if there is continuing activity.
NASA Astrophysics Data System (ADS)
Foltynowicz, Robert J.; Robinson, Jason D.; Grant, Edward R.
2001-03-01
We report the first high-resolution measurement of the adiabatic ionization potential of DCO and the fundamental bending frequency of DCO+. Fixing a first-laser frequency on selected ultraviolet transitions to individual rotational levels in the (000) band of the 3pπ 2Π intermediate Rydberg state of DCO, we scan a second visible laser over the range from 20 000 to 20 300 cm-1 to record double resonance photoionization efficiency (DR/PIE) spectra. Intermediate resonance with this Rydberg state facilitates transitions to the threshold for producing ground-state cations by bridging the Franck-Condon gap between the bent neutral radical and linear cation. By selecting a single rotational state for ionization, double-resonant excitation eliminates thermal congestion. Spectroscopic features for first-photon resonance are identified by reference to a complete assignment of the 3pπ 2Π(000)-X 2A'(000) band system of DCO. Calibration with HCO, for which the adiabatic ionization threshold is accurately known, establishes an experimental instrument function that accounts for collisional effects on the shape of the photoionization efficiency spectrum near threshold. Analysis of the DR/PIE threshold for DCO yields an adiabatic ionization threshold of 65 616±3 cm-1. By extrapolation of vibrationally autoionizing Rydberg series accessed from the Σ+ component of the 3pπ 2Π(010) intermediate state, we determine an accurate rotationally state-resolved threshold for producing DCO+(010). This energy, together with the threshold determined for the vibrational ground state of the cation provides a first estimate of the bending frequency for DCO+ as 666±3 cm-1. Assignment of the (010) autoionization spectrum further yields a measurement of an energy of 4.83±0.01 cm-1 for the (2-1) rotational transition in the 1Σ+(0110) state of DCO+.
Transition from adiabatic inspiral to plunge into a spinning black hole
Kesden, Michael
2011-05-15
A test particle of mass {mu} on a bound geodesic of a Kerr black hole of mass M>>{mu} will slowly inspiral as gravitational radiation extracts energy and angular momentum from its orbit. This inspiral can be considered adiabatic when the orbital period is much shorter than the time scale on which energy is radiated, and quasicircular when the radial velocity is much less than the azimuthal velocity. Although the inspiral always remains adiabatic provided {mu}<
Adiabatic approximation in time-dependent reduced-density-matrix functional theory
Requist, Ryan; Pankratov, Oleg
2010-04-15
With the aim of describing real-time electron dynamics, we introduce an adiabatic approximation for the equation of motion of the one-body reduced density matrix (one-matrix). The eigenvalues of the one-matrix, which represent the occupation numbers of single-particle orbitals, are obtained from the constrained minimization of the instantaneous ground-state energy functional rather than from their dynamical equations. The performance of the approximation vis-a-vis nonadiabatic effects is assessed in real-time simulations of a two-site Hubbard model. Due to Landau-Zener-type transitions, the system evolves into a nonstationary state with persistent oscillations in the observables. The amplitude of the oscillations displays a strongly nonmonotonic dependence on the strength of the electron-electron interaction and the rate of variation of the external potential. We interpret an associated resonance behavior in the phase of the oscillations in terms of 'scattering' with spectator energy levels. To clarify the motivation for the minimization condition, we derive a sequence of energy functionals E{sub v}{sup (n)}, for which the corresponding sequence of minimizing one-matrices is asymptotic to the exact one-matrix in the adiabatic limit.
Non-adiabatic resonant conversion of solar neutrinos in three generations
NASA Astrophysics Data System (ADS)
Kim, C. W.; Nussinov, S.; Sze, W. K.
1987-02-01
The survival probability of solar electron neutrinos after non-adiabatic passage through the resonance-oscillation region in the Sun is discussed for the case of three generations. A method to calculate three-generation Landau-Zener transition probabilities between adiabatic states is described. We also discuss how the Landua-Zener probability is modified in the extreme non-adiabatic case.
Pulsed spheromak reactor with adiabatic compression
Fowler, T K
1999-03-29
Extrapolating from the Pulsed Spheromak reactor and the LINUS concept, we consider ignition achieved by injecting a conducting liquid into the flux conserver to compress a low temperature spheromak created by gun injection and ohmic heating. The required energy to achieve ignition and high gain by compression is comparable to that required for ohmic ignition and the timescale is similar so that the mechanical power to ignite by compression is comparable to the electrical power to ignite ohmically. Potential advantages and problems are discussed. Like the High Beta scenario achieved by rapid fueling of an ohmically ignited plasma, compression must occur on timescales faster than Taylor relaxation.
Universal fault-tolerant adiabatic quantum computing with quantum dots or donors
NASA Astrophysics Data System (ADS)
Landahl, Andrew
I will present a conceptual design for an adiabatic quantum computer that can achieve arbitrarily accurate universal fault-tolerant quantum computations with a constant energy gap and nearest-neighbor interactions. This machine can run any quantum algorithm known today or discovered in the future, in principle. The key theoretical idea is adiabatic deformation of degenerate ground spaces formed by topological quantum error-correcting codes. An open problem with the design is making the four-body interactions and measurements it uses more technologically accessible. I will present some partial solutions, including one in which interactions between quantum dots or donors in a two-dimensional array can emulate the desired interactions in second-order perturbation theory. I will conclude with some open problems, including the challenge of reformulating Kitaev's gadget perturbation theory technique so that it preserves fault tolerance. Sandia National Laboratories is a multi-program laboratory managed and operated by Sandia Corporation, a wholly owned subsidiary of Lockheed Martin Corporation, for the U.S. Department of Energy's National Nuclear Security Administration under contract DE-AC04-94AL85000.
A dynamical approach to non-adiabatic electron transfers at the bio-inorganic interface.
Zanetti-Polzi, Laura; Corni, Stefano
2016-04-21
A methodology is proposed to investigate electron transfer reactions between redox-active biomolecular systems (e.g. a protein) and inorganic surfaces. The whole system is modelled at the atomistic level using classical molecular dynamics - making an extensive sampling of the system's configurations possible - and the energies associated with the redox-active complex reduction are calculated using a hybrid quantum/classical approach along the molecular dynamics trajectory. The non-adiabaticity is introduced a posteriori using a Monte Carlo approach based on the Landau-Zener theory extended to treat a metal surface. This approach thus allows us to investigate the role of the energy fluctuations, determined by the dynamical evolution of the system, as well as the role of non-adiabaticity in affecting the kinetic rate of the electron transfer reaction. Most notably, it allows us to investigate the two contributions separately, hence achieving a detailed picture of the mechanisms that determine the rate. The analysis of the system configurations also allows us to relate the estimated electronic coupling to the structural and dynamic properties of the system. As a test case, the methodology is here applied to study the electron transfer reaction between cytochrome c and a gold surface. The results obtained explain the different electron transfer rates experimentally measured for two different concentrations of proteins on the electrode surface. PMID:27031179
NASA Astrophysics Data System (ADS)
Domínguez, F. D.; González, C. E.; Segnorile, H. H.; Zamar, R. C.
2016-02-01
We study the quantum adiabatic decoherence of a multispin array, coupled with an environment of harmonic phonons, in the framework of the theory of open quantum systems. We follow the basic formal guidelines of the well-known spin-boson model, since in this framework it is possible to derive the time dependence of the reduced density matrix in the adiabatic time scale, without resorting to coarse-graining procedures. However, instead of considering a set of uncoupled spins interacting individually with the boson field, the observed system in our model is a network of weakly interacting spin pairs; the bath corresponds to lattice phonons, and the system-environment interaction is generated by the variation of the dipole-dipole energy due to correlated shifts of the spin positions, produced by the phonons. We discuss the conditions that the model must meet in order to fit within the adiabatic regime. By identifying the coupling of the dipole-dipole spin interaction with the low-frequency acoustic modes as the source of decoherence, we calculate the decoherence function of the reduced spin density matrix in closed way, and estimate the decoherence rate of a typical element of the reduced density matrix in one- and three-dimensional models of the spin array. Using realistic values for the various parameters of the model we conclude that the dipole-phonon mechanism can be particularly efficient to degrade multispin coherences, when the number of active spins involved in a given coherence is high. The model provides insight into the microscopic irreversible spin dynamics involved in the buildup of quasiequilibrium states and in the coherence leakage during refocusing experiments in nuclear magnetic resonance of crystalline solids.
Performance of Indirectly-Driven Capsule Implosions on NIF Using Adiabat-Shaping
NASA Astrophysics Data System (ADS)
Robey, Harry
2015-11-01
Indirectly-driven capsule implosions are being conducted on the National Ignition Facility (NIF). Early experiments conducted during the National Ignition Campaign (NIC) were driven by a laser pulse with a relatively low-power initial foot (``low-foot''), which was designed to keep the deuterium-tritium (DT) fuel on a low adiabat to achieve a high fuel areal density (ρR). These implosions were successful in achieving high ρR, but fell significantly short of the predicted neutron yield. A leading candidate to explain this degraded performance was ablation front instability growth, which can lead to the mixing of ablator material with the DT fuel layer and in extreme cases into the central DT hot spot. A subsequent campaign employing a modified laser pulse with increased power in the foot (``high-foot'') was designed to reduce the adverse effects of ablation front instability growth. These implosions have been very successful, increasing neutron yields by more than an order of magnitude, but at the expense of reduced fuel compression. To bridge these two regimes, a series of implosions have been designed to simultaneously achieve both high stability and high ρR. These implosions employ adiabat-shaping, where the driving laser pulse is high in the initial picket similar to the high-foot to retain the favorable stability properties at the ablation front. The remainder of the foot is similar to that of the low-foot, driving a lower velocity shock into the DT fuel to keep the adiabat low and compression high. This talk will present results and analysis of these implosions and will discuss implications for improved implosion performance. This work was performed under the auspices of the U.S. Department of Energy by Lawrence Livermore National Laboratory under Contract DE-AC52-07NA27344.
NASA Astrophysics Data System (ADS)
Kato, Tsuyoshi; Ide, Yoshihiro; Yamanouchi, Kaoru
2015-12-01
We first calculate the ground-state molecular wave function of 1D model H2 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 understand 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.
Kato, Tsuyoshi; Ide, Yoshihiro; Yamanouchi, Kaoru
2015-12-31
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 understand 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.
NASA Astrophysics Data System (ADS)
Bartolomei, Massimiliano; Carmona-Novillo, Estela; Hernández, Marta I.; Campos-Martínez, José; Hernandez-Lamoneda, Ramón
2008-06-01
A new potential energy surface (PES) for the quintet state of rigid O2(3Σg-)+O2(3Σg-) has been obtained using restricted coupled-cluster theory with singles, doubles, and perturbative triple excitations [RCCSD(T)]. A large number of relative orientations of the monomers (65) and intermolecular distances (17) have been considered. A spherical harmonic expansion of the interaction potential has been built from the ab initio data. It involves 29 terms, as a consequence of the large anisotropy of the interaction. The spherically averaged term agrees quite well with the one obtained from analysis of total integral cross sections. The absolute minimum of the PES corresponds to the crossed (D2d) structure (X shape) with an intermolecular distance of 6.224 bohrs and a well depth of 16.27 meV. Interestingly, the PES presents another (local) minimum close in energy (15.66 meV) at 6.50 bohrs and within a planar skewed geometry (S shape). We find that the origin of this second structure is due to the orientational dependence of the spin-exchange interactions which break the spin degeneracy and leads to three distinct intermolecular PESs with singlet, triplet, and quintet multiplicities. The lowest vibrational bound states of the O2-O2 dimer have been obtained and it is found that they reflect the above mentioned topological features of the PES: The first allowed bound state for the 16O isotope has an X structure but the next state is just 0.12 meV higher in energy and exhibits an S shape.
Experimental implementation of adiabatic passage between different topological orders.
Peng, Xinhua; Luo, Zhihuang; Zheng, Wenqiang; Kou, Supeng; Suter, Dieter; Du, Jiangfeng
2014-08-22
Topological orders are exotic phases of matter existing in strongly correlated quantum systems, which are beyond the usual symmetry description and cannot be distinguished by local order parameters. Here we report an experimental quantum simulation of the Wen-plaquette spin model with different topological orders in a nuclear magnetic resonance system, and observe the adiabatic transition between two Z(2) topological orders through a spin-polarized phase by measuring the nonlocal closed-string (Wilson loop) operator. Moreover, we also measure the entanglement properties of the topological orders. This work confirms the adiabatic method for preparing topologically ordered states and provides an experimental tool for further studies of complex quantum systems. PMID:25192080
On the off-stoichiometric peaking of adiabatic flame temperature
Law, C.K.; Lu, T.F.; Makino, A.
2006-06-15
The characteristic rich shifting of the maximum adiabatic flame temperature from the stoichiometric value for mixtures of hydrocarbon and air is demonstrated to be caused by product dissociation and hence reduced amount of heat release. Since the extent of dissociation is greater on the lean side as a result of the stoichiometry of dissociated products, the peaking occurs on the rich side. The specific heat per unit mass of the mixture is shown to increase monotonically with increasing fuel concentration, and as such tends to shift the peak toward the lean side. It is further shown that this is the cause for the lean shifting of the adiabatic flame temperature of oxidizer-enriched mixtures of N{sub m}H{sub n} and F{sub 2} and of NH{sub 3} and O{sub 2}, with various amounts of inert dilution, even though their maximum heat release still peaks on the rich side. (author)
Fastest Effectively Adiabatic Transitions for a Collection of Harmonic Oscillators.
Boldt, Frank; Salamon, Peter; Hoffmann, Karl Heinz
2016-05-19
We discuss fastest effectively adiabatic transitions (FEATs) for a collection of noninteracting harmonic oscillators with shared controllable real frequencies. The construction of such transitions is presented for given initial and final equilibrium states, and the dependence of the minimum time control on the interval of achievable frequencies is discussed. While the FEAT times and associated FEAT processes are important in their own right as optimal controls, the FEAT time is an added feature which provides a measure of the quality of a shortcut to adiabaticity (STA). The FEAT time is evaluated for a previously reported experiment, wherein a cloud of Rb atoms is cooled following a STA recipe that took about twice as long as the FEAT speed limit, a time efficiency of 50%. PMID:26811863
Ultrafast adiabatic manipulation of slow light in a photonic crystal
Kampfrath, T.; Kuipers, L.; Beggs, D. M.; White, T. P.; Krauss, T. F.; Melloni, A.
2010-04-15
We demonstrate by experiment and theory that a light pulse propagating through a Si-based photonic-crystal waveguide is adiabatically blueshifted when the refractive index of the Si is reduced on a femtosecond time scale. Thanks to the use of slow-light modes, we are able to shift a 1.3-ps pulse at telecom frequencies by 0.3 THz with an efficiency as high as 80% in a waveguide as short as 19{mu}m. An analytic theory reproduces the experimental data excellently, which shows that adiabatic dynamics are possible even on the femtosecond time scale as long as the external stimulus conserves the spatial symmetry of the system.
Adiabatic tapered optical fiber fabrication in two step etching
NASA Astrophysics Data System (ADS)
Chenari, Z.; Latifi, H.; Ghamari, S.; Hashemi, R. S.; Doroodmand, F.
2016-01-01
A two-step etching method using HF acid and Buffered HF is proposed to fabricate adiabatic biconical optical fiber tapers. Due to the fact that the etching rate in second step is almost 3 times slower than the previous droplet etching method, terminating the fabrication process is controllable enough to achieve a desirable fiber diameter. By monitoring transmitted spectrum, final diameter and adiabaticity of tapers are deduced. Tapers with losses about 0.3 dB in air and 4.2 dB in water are produced. The biconical fiber taper fabricated using this method is used to excite whispering gallery modes (WGMs) on a microsphere surface in an aquatic environment. So that they are suitable to be used in applications like WGM biosensors.
Fluctuations of work in nearly adiabatically driven open quantum systems.
Suomela, S; Salmilehto, J; Savenko, I G; Ala-Nissila, T; Möttönen, M
2015-02-01
We extend the quantum jump method to nearly adiabatically driven open quantum systems in a way that allows for an accurate account of the external driving in the system-environment interaction. Using this framework, we construct the corresponding trajectory-dependent work performed on the system and derive the integral fluctuation theorem and the Jarzynski equality for nearly adiabatic driving. We show that such identities hold as long as the stochastic dynamics and work variable are consistently defined. We numerically study the emerging work statistics for a two-level quantum system and find that the conventional diabatic approximation is unable to capture some prominent features arising from driving, such as the continuity of the probability density of work. Our results reveal the necessity of using accurate expressions for the drive-dressed heat exchange in future experiments probing jump time distributions. PMID:25768477
The adiabatic motion of charged dust grains in rotating magnetospheres
NASA Astrophysics Data System (ADS)
Northrop, T. G.; Hill, J. R.
1983-01-01
Adiabatic equations of motion are derived for the micrometer-sized dust grains detected in the Jovian and Saturn magnetospheres by the Pioneer 10 and 11 spacecraft. The adiabatic theory of charged particle motion is extended to the case of variable grain charge. Attention is focused on the innermost and outermost limits to the grain orbit evolution, with all orbits tending to become circular with time. The parameters such as the center equation of motion, the drift velocity, and the parallel equation of motion are obtained for grains in a rotating magnetosphere. Consideration is given to the effects of periodic grain charge-discharge, which are affected by the ambient plasma properties and the grain plasma velocity. The charge-discharge process at the gyrofrequency is determined to eliminate the invariance of the magnetic moment and cause the grain to exhibit radial movement. The magnetic moment increases or decreases as a function of the gyrophase of the charge variation.
Adiabatic Berry phase in an atom-molecule conversion system
Fu Libin; Liu Jie
2010-11-15
We investigate the Berry phase of adiabatic quantum evolution in the atom-molecule conversion system that is governed by a nonlinear Schroedinger equation. We find that the Berry phase consists of two parts: the usual Berry connection term and a novel term from the nonlinearity brought forth by the atom-molecule coupling. The total geometric phase can be still viewed as the flux of the magnetic field of a monopole through the surface enclosed by a closed path in parameter space. The charge of the monopole, however, is found to be one third of the elementary charge of the usual quantized monopole. We also derive the classical Hannay angle of a geometric nature associated with the adiabatic evolution. It exactly equals minus Berry phase, indicating a novel connection between Berry phase and Hannay angle in contrast to the usual derivative form.
Adiabatic creation of atomic squeezing in dark states versus decoherences
Gong, Z. R.; Sun, C. P.; Wang Xiaoguang
2010-07-15
We study the multipartite correlations of the multiatom dark states, which are characterized by the atomic squeezing beyond the pairwise entanglement. It is shown that, in the photon storage process with atomic ensemble via the electromagnetically induced transparency (EIT) mechanism, the atomic squeezing and the pairwise entanglement can be created by adiabatically manipulating the Rabi frequency of the classical light field on the atomic ensemble. We also consider the sudden death for the atomic squeezing and the pairwise entanglement under various decoherence channels. An optimal time for generating the greatest atomic squeezing and pairwise entanglement is obtained by studying in detail the competition between the adiabatic creation of quantum correlation in the atomic ensemble and the decoherence that we describe with three typical decoherence channels.
Steam bottoming cycle for an adiabatic diesel engine
NASA Technical Reports Server (NTRS)
Poulin, E.; Demier, R.; Krepchin, I.; Walker, D.
1984-01-01
Steam bottoming cycles using adiabatic diesel engine exhaust heat which projected substantial performance and economic benefits for long haul trucks were studied. Steam cycle and system component variables, system cost, size and performance were analyzed. An 811 K/6.90 MPa state of the art reciprocating expander steam system with a monotube boiler and radiator core condenser was selected for preliminary design. The costs of the diesel with bottoming system (TC/B) and a NASA specified turbocompound adiabatic diesel with aftercooling with the same total output were compared, the annual fuel savings less the added maintenance cost was determined to cover the increase initial cost of the TC/B system in a payback period of 2.3 years. Steam bottoming system freeze protection strategies were developed, technological advances required for improved system reliability are considered and the cost and performance of advanced systes are evaluated.
Engineering adiabaticity at an avoided crossing with optimal control
NASA Astrophysics Data System (ADS)
Chasseur, T.; Theis, L. S.; Sanders, Y. R.; Egger, D. J.; Wilhelm, F. K.
2015-04-01
We investigate ways to optimize adiabaticity and diabaticity in the Landau-Zener model with nonuniform sweeps. We show how diabaticity can be engineered with a pulse consisting of a linear sweep augmented by an oscillating term. We show that the oscillation leads to jumps in populations whose value can be accurately modeled using a model of multiple, photon-assisted Landau-Zener transitions, which generalizes work by Wubs et al. [New J. Phys. 7, 218 (2005)], 10.1088/1367-2630/7/1/218. We extend the study on diabaticity using methods derived from optimal control. We also show how to preserve adiabaticity with optimal pulses at limited time, finding a nonuniform quantum speed limit.
Adiabatic Tip-Plasmon Focusing for Nano-Raman Spectroscopy
Berweger, Samuel; Atkin, Joanna M.; Olmon, Robert L.; Raschke, Markus Bernd
2010-12-16
True nanoscale optical spectroscopy requires the efficient delivery of light for a spatially nanoconfined excitation. We utilize adiabatic plasmon focusing to concentrate an optical field into the apex of a scanning probe tip of {approx}10 nm in radius. The conical tips with the ability for two-stage optical mode matching of the surface plasmon polariton (SPP) grating-coupling and the adiabatic propagating SPP conversion into a localized SPP at the tip apex represent a special optical antenna concept for far-field transduction into nanoscale excitation. The resulting high nanofocusing efficiency and the spatial separation of the plasmonic grating coupling element on the tip shaft from the near-field apex probe region allows for true background-free nanospectroscopy. As an application, we demonstrate tip-enhanced Raman spectroscopy (TERS) of surface molecules with enhanced contrast and its extension into the near-IR with 800 nm excitation.
Adiabatic far-field sub-diffraction imaging
NASA Astrophysics Data System (ADS)
Cang, Hu; Salandrino, Alessandro; Wang, Yuan; Zhang, Xiang
2015-08-01
The limited resolution of a conventional optical imaging system stems from the fact that the fine feature information of an object is carried by evanescent waves, which exponentially decays in space and thus cannot reach the imaging plane. We introduce here an adiabatic lens, which utilizes a geometrically conformal surface to mediate the interference of slowly decompressed electromagnetic waves at far field to form images. The decompression is satisfying an adiabatic condition, and by bridging the gap between far field and near field, it allows far-field optical systems to project an image of the near-field features directly. Using these designs, we demonstrated the magnification can be up to 20 times and it is possible to achieve sub-50 nm imaging resolution in visible. Our approach provides a means to extend the domain of geometrical optics to a deep sub-wavelength scale.
Adiabatic nonlinear waves with trapped particles. II. Wave dispersion
Dodin, I. Y.; Fisch, N. J.
2012-01-15
A general nonlinear dispersion relation is derived in a nondifferential form for an adiabatic sinusoidal Langmuir wave in collisionless plasma, allowing for an arbitrary distribution of trapped electrons. The linear dielectric function is generalized, and the nonlinear kinetic frequency shift {omega}{sub NL} is found analytically as a function of the wave amplitude a. Smooth distributions yield {omega}{sub NL}{proportional_to}{radical}(a), as usual. However, beam-like distributions of trapped electrons result in different power laws, or even a logarithmic nonlinearity, which are derived as asymptotic limits of the same dispersion relation. Such beams are formed whenever the phase velocity changes, because the trapped distribution is in autoresonance and thus evolves differently from the passing distribution. Hence, even adiabatic {omega}{sub NL}(a) is generally nonlocal.
Synchronous particle and non-adiabatic capture
Kats, J.M.
1988-01-01
In the theory of particle longitudinal motion, a classical definition of synchronous particle (synchronous energy, phase, and orbit) assumes that there is a one-to-one correspondence between the guiding magnetic field and the frequency of the accelerating electrical field. In practice, that correspondence may not be sustained because of errors in the magnetic field, in the frequency, or because sometimes one does not want to keep that relationship for some reason. In this paper, a definition of synchronous particle is introduced when the magnetic field and the frequency are independent functions of time. The result is that the size and shape of the bucket (separatrix) depends not only on the field rate of change but also on the frequency rate of change. This means, for example, that one can have a stationary bucket even with a rising field. Having the frequency, in addition to the field and voltage, as parameters controlling the shape and the size of the bucket, it is shown how to decrease particle losses during injection and capture. 2 refs., 2 figs.
Adiabatic trapping in coupled kinetic Alfven-acoustic waves
Shah, H. A.; Ali, Z.; Masood, W.
2013-03-15
In the present work, we have discussed the effects of adiabatic trapping of electrons on obliquely propagating Alfven waves in a low {beta} plasma. Using the two potential theory and employing the Sagdeev potential approach, we have investigated the existence of arbitrary amplitude coupled kinetic Alfven-acoustic solitary waves in both the sub and super Alfvenic cases. The results obtained have been analyzed and presented graphically and can be applied to regions of space where the low {beta} assumption holds true.
Adiabaticity and gravity theory independent conservation laws for cosmological perturbations
NASA Astrophysics Data System (ADS)
Romano, Antonio Enea; Mooij, Sander; Sasaki, Misao
2016-04-01
We carefully study the implications of adiabaticity for the behavior of cosmological perturbations. There are essentially three similar but different definitions of non-adiabaticity: one is appropriate for a thermodynamic fluid δPnad, another is for a general matter field δPc,nad, and the last one is valid only on superhorizon scales. The first two definitions coincide if cs2 = cw2 where cs is the propagation speed of the perturbation, while cw2 = P ˙ / ρ ˙ . Assuming the adiabaticity in the general sense, δPc,nad = 0, we derive a relation between the lapse function in the comoving slicing Ac and δPnad valid for arbitrary matter field in any theory of gravity, by using only momentum conservation. The relation implies that as long as cs ≠cw, the uniform density, comoving and the proper-time slicings coincide approximately for any gravity theory and for any matter field if δPnad = 0 approximately. In the case of general relativity this gives the equivalence between the comoving curvature perturbation Rc and the uniform density curvature perturbation ζ on superhorizon scales, and their conservation. This is realized on superhorizon scales in standard slow-roll inflation. We then consider an example in which cw =cs, where δPnad = δPc,nad = 0 exactly, but the equivalence between Rc and ζ no longer holds. Namely we consider the so-called ultra slow-roll inflation. In this case both Rc and ζ are not conserved. In particular, as for ζ, we find that it is crucial to take into account the next-to-leading order term in ζ's spatial gradient expansion to show its non-conservation, even on superhorizon scales. This is an example of the fact that adiabaticity (in the thermodynamic sense) is not always enough to ensure the conservation of Rc or ζ.
Geometric Phase for Adiabatic Evolutions of General Quantum States
Wu, Biao; Liu, Jie; Niu, Qian; Singh, David J
2005-01-01
The concept of a geometric phase (Berry's phase) is generalized to the case of noneigenstates, which is applicable to both linear and nonlinear quantum systems. This is particularly important to nonlinear quantum systems, where, due to the lack of the superposition principle, the adiabatic evolution of a general state cannot be described in terms of eigenstates. For linear quantum systems, our new geometric phase reduces to a statistical average of Berry's phases. Our results are demonstrated with a nonlinear two-level model.
Breakdown of adiabaticity when loading ultracold atoms in optical lattices
NASA Astrophysics Data System (ADS)
Zakrzewski, Jakub; Delande, Dominique
2009-07-01
Realistic simulations of current ultracold atom experiments in optical lattices show that the ramping up of the optical lattice is significantly nonadiabatic, implying that experimentally prepared Mott insulators are not really in the ground state of the atomic system. The nonadiabaticity is even larger in the presence of a secondary quasiperiodic lattice simulating “disorder.” Alternative ramping schemes are suggested that improve the adiabaticity when the disorder is not too large.
Ionization of the hydrogen atom in strong magnetic fields. Beyond the adiabatic approximation.
NASA Astrophysics Data System (ADS)
Potekhin, A. Y.; Pavlov, G. G.; Ventura, J.
1997-01-01
High magnetic fields in neutron stars, B~10^11^-10^13^G, substantially modify the properties of atoms and their interaction with radiation. In particular, the photoionization cross section becomes anisotropic and polarization dependent, being strongly reduced when the radiation is polarized perpendicular to the field. In a number of previous works based on the adiabatic approximation the conclusion was drawn that this transverse cross section vanishes for frequencies ω smaller than the electron cyclotron frequency ω_c_=eB/(m_e_c). In other works (which employed a different form of the interaction operator) appreciable finite values were obtained, ~σ_0gamma^-1^ near the photoionization threshold, where σ_0_ is the cross section without magnetic field, and γ=B/(2.35x10^9^G). Since it is the transverse cross section which determines the properties of radiation emitted from neutron star atmospheres, an adequate interpretation of the neutron star thermal-like radiation requires a resolution of this controversy. In the present work we calculate the atomic wave functions for both discrete and continuum states by solving the coupled channel equations allowing the admixture between different Landau levels, which provides much higher accuracy than the adiabatic approximation. This enables us to resolve the above contradiction in favour of the finite transverse cross sections at ω<ω_c_. Moreover, for any form of the interaction operator the non-adiabatic corrections appear to be substantial for frequencies ω> 0.3ω_c_. The non-adiabatic treatment of the continuum includes coupling between closed and open channels, which leads to the autoionization of quasi-bound energy levels associated with the electron cyclotron (Landau) excitations and gives rise to Beutler-Fano resonances of the photoionization cross section. We calculate the autoionization widths of these quasi-bound levels and compare them with the radiative widths. The correlation of the open channels is
Non-adiabatic molecular dynamics by accelerated semiclassical Monte Carlo
White, Alexander J.; Gorshkov, Vyacheslav N.; Tretiak, Sergei; Mozyrsky, Dmitry
2015-07-07
Non-adiabatic dynamics, where systems non-radiatively transition between electronic states, plays a crucial role in many photo-physical processes, such as fluorescence, phosphorescence, and photoisomerization. Methods for the simulation of non-adiabatic dynamics are typically either numerically impractical, highly complex, or based on approximations which can result in failure for even simple systems. Recently, the Semiclassical Monte Carlo (SCMC) approach was developed in an attempt to combine the accuracy of rigorous semiclassical methods with the efficiency and simplicity of widely used surface hopping methods. However, while SCMC was found to be more efficient than other semiclassical methods, it is not yet as efficientmore » as is needed to be used for large molecular systems. Here, we have developed two new methods: the accelerated-SCMC and the accelerated-SCMC with re-Gaussianization, which reduce the cost of the SCMC algorithm up to two orders of magnitude for certain systems. In many cases shown here, the new procedures are nearly as efficient as the commonly used surface hopping schemes, with little to no loss of accuracy. This implies that these modified SCMC algorithms will be of practical numerical solutions for simulating non-adiabatic dynamics in realistic molecular systems.« less
Adiabatic shear mechanisms for the hard cutting process
NASA Astrophysics Data System (ADS)
Yue, Caixu; Wang, Bo; Liu, Xianli; Feng, Huize; Cai, Chunbin
2015-05-01
The most important consequence of adiabatic shear phenomenon is formation of sawtooth chip. Lots of scholars focused on the formation mechanism of sawtooth, and the research often depended on experimental approach. For the present, the mechanism of sawtooth chip formation still remains some ambiguous aspects. This study develops a combined numerical and experimental approach to get deeper understanding of sawtooth chip formation mechanism for Polycrystalline Cubic Boron Nitride (PCBN) tools orthogonal cutting hard steel GCr15. By adopting the Johnson-Cook material constitutive equations, the FEM simulation model established in this research effectively overcomes serious element distortions and cell singularity in high strain domain caused by large material deformation, and the adiabatic shear phenomenon is simulated successfully. Both the formation mechanism and process of sawtooth are simulated. Also, the change features regarding the cutting force as well as its effects on temperature are studied. More specifically, the contact of sawtooth formation frequency with cutting force fluctuation frequency is established. The cutting force and effect of cutting temperature on mechanism of adiabatic shear are investigated. Furthermore, the effects of the cutting condition on sawtooth chip formation are researched. The researching results show that cutting feed has the most important effect on sawtooth chip formation compared with cutting depth and speed. This research contributes a better understanding of mechanism, feature of chip formation in hard turning process, and supplies theoretical basis for the optimization of hard cutting process parameters.
Steam bottoming cycle for an adiabatic diesel engine
Poulin, E.; Demler, R.; Krepchin, I.; Walker, D.
1984-03-01
A study of steam bottoming cycles using adiabatic diesel engine exhaust heat projected substantial performance and economic benefits for long haul trucks. A parametric analysis of steam cycle and system component variables, system cost, size and performance was conducted. An 811 K/6.90 MPa state-of-the-art reciprocating expander steam system with a monotube boiler and radiator core condenser was selected for preliminary design. When applied to a NASA specified turbo-charged adiabatic diesel the bottoming system increased the diesel output by almost 18%. In a comparison of the costs of the diesel with bottoming system (TC/B) and a NASA specified turbocompound adiabatic diesel with after-cooling with the same total output, the annual fuel savings less the added maintenance cost was determined to cover the increased initial cost of the TC/B system in a payback period of 2.3 years. Also during this program steam bottoming system freeze protection strategies were developed, technological advances required for improved system reliability were considered and the cost and performance of advanced systems were evaluated.
Non-adiabatic molecular dynamics by accelerated semiclassical Monte Carlo
White, Alexander J.; Gorshkov, Vyacheslav N.; Tretiak, Sergei; Mozyrsky, Dmitry
2015-07-07
Non-adiabatic dynamics, where systems non-radiatively transition between electronic states, plays a crucial role in many photo-physical processes, such as fluorescence, phosphorescence, and photoisomerization. Methods for the simulation of non-adiabatic dynamics are typically either numerically impractical, highly complex, or based on approximations which can result in failure for even simple systems. Recently, the Semiclassical Monte Carlo (SCMC) approach was developed in an attempt to combine the accuracy of rigorous semiclassical methods with the efficiency and simplicity of widely used surface hopping methods. However, while SCMC was found to be more efficient than other semiclassical methods, it is not yet as efficient as is needed to be used for large molecular systems. Here, we have developed two new methods: the accelerated-SCMC and the accelerated-SCMC with re-Gaussianization, which reduce the cost of the SCMC algorithm up to two orders of magnitude for certain systems. In many cases shown here, the new procedures are nearly as efficient as the commonly used surface hopping schemes, with little to no loss of accuracy. This implies that these modified SCMC algorithms will be of practical numerical solutions for simulating non-adiabatic dynamics in realistic molecular systems.
Irreconcilable difference between quantum walks and adiabatic quantum computing
NASA Astrophysics Data System (ADS)
Wong, Thomas G.; Meyer, David A.
2016-06-01
Continuous-time quantum walks and adiabatic quantum evolution are two general techniques for quantum computing, both of which are described by Hamiltonians that govern their evolutions by Schrödinger's equation. In the former, the Hamiltonian is fixed, while in the latter, the Hamiltonian varies with time. As a result, their formulations of Grover's algorithm evolve differently through Hilbert space. We show that this difference is fundamental; they cannot be made to evolve along each other's path without introducing structure more powerful than the standard oracle for unstructured search. For an adiabatic quantum evolution to evolve like the quantum walk search algorithm, it must interpolate between three fixed Hamiltonians, one of which is complex and introduces structure that is stronger than the oracle for unstructured search. Conversely, for a quantum walk to evolve along the path of the adiabatic search algorithm, it must be a chiral quantum walk on a weighted, directed star graph with structure that is also stronger than the oracle for unstructured search. Thus, the two techniques, although similar in being described by Hamiltonians that govern their evolution, compute by fundamentally irreconcilable means.
Conditions for super-adiabatic droplet growth after entrainment mixing
NASA Astrophysics Data System (ADS)
Yang, Fan; Shaw, Raymond; Xue, Huiwen
2016-07-01
Cloud droplet response to entrainment and mixing between a cloud and its environment is considered, accounting for subsequent droplet growth during adiabatic ascent following a mixing event. The vertical profile for liquid water mixing ratio after a mixing event is derived analytically, allowing the reduction to be predicted from the mixing fraction and from the temperature and humidity for both the cloud and environment. It is derived for the limit of homogeneous mixing. The expression leads to a critical height above the mixing level: at the critical height the cloud droplet radius is the same for both mixed and unmixed parcels, and the critical height is independent of the updraft velocity and mixing fraction. Cloud droplets in a mixed parcel are larger than in an unmixed parcel above the critical height, which we refer to as the "super-adiabatic" growth region. Analytical results are confirmed with a bin microphysics cloud model. Using the model, we explore the effects of updraft velocity, aerosol source in the environmental air, and polydisperse cloud droplets. Results show that the mixed parcel is more likely to reach the super-adiabatic growth region when the environmental air is humid and clean. It is also confirmed that the analytical predictions are matched by the volume-mean cloud droplet radius for polydisperse size distributions. The findings have implications for the origin of large cloud droplets that may contribute to onset of collision-coalescence in warm clouds.
Non-adiabatic molecular dynamics by accelerated semiclassical Monte Carlo
White, Alexander J.; Gorshkov, Vyacheslav N.; Tretiak, Sergei; Mozyrsky, Dmitry
2015-07-07
Non-adiabatic dynamics, where systems non-radiatively transition between electronic states, plays a crucial role in many photo-physical processes, such as fluorescence, phosphorescence, and photoisomerization. Methods for the simulation of non-adiabatic dynamics are typically either numerically impractical, highly complex, or based on approximations which can result in failure for even simple systems. Recently, the Semiclassical Monte Carlo (SCMC) approach was developed in an attempt to combine the accuracy of rigorous semiclassical methods with the efficiency and simplicity of widely used surface hopping methods. However, while SCMC was found to be more efficient than other semiclassical methods, it is not yet as efficient as is needed to be used for large molecular systems. Here, we have developed two new methods: the accelerated-SCMC and the accelerated-SCMC with re-Gaussianization, which reduce the cost of the SCMC algorithm up to two orders of magnitude for certain systems. In most cases shown here, the new procedures are nearly as efficient as the commonly used surface hopping schemes, with little to no loss of accuracy. This implies that these modified SCMC algorithms will be of practical numerical solutions for simulating non-adiabatic dynamics in realistic molecular systems.
NMR implementation of adiabatic SAT algorithm using strongly modulated pulses.
Mitra, Avik; Mahesh, T S; Kumar, Anil
2008-03-28
NMR implementation of adiabatic algorithms face severe problems in homonuclear spin systems since the qubit selective pulses are long and during this period, evolution under the Hamiltonian and decoherence cause errors. The decoherence destroys the answer as it causes the final state to evolve to mixed state and in homonuclear systems, evolution under the internal Hamiltonian causes phase errors preventing the initial state to converge to the solution state. The resolution of these issues is necessary before one can proceed to implement an adiabatic algorithm in a large system where homonuclear coupled spins will become a necessity. In the present work, we demonstrate that by using "strongly modulated pulses" (SMPs) for the creation of interpolating Hamiltonian, one can circumvent both the problems and successfully implement the adiabatic SAT algorithm in a homonuclear three qubit system. This work also demonstrates that the SMPs tremendously reduce the time taken for the implementation of the algorithm, can overcome problems associated with decoherence, and will be the modality in future implementation of quantum information processing by NMR. PMID:18376911
NMR implementation of adiabatic SAT algorithm using strongly modulated pulses
NASA Astrophysics Data System (ADS)
Mitra, Avik; Mahesh, T. S.; Kumar, Anil
2008-03-01
NMR implementation of adiabatic algorithms face severe problems in homonuclear spin systems since the qubit selective pulses are long and during this period, evolution under the Hamiltonian and decoherence cause errors. The decoherence destroys the answer as it causes the final state to evolve to mixed state and in homonuclear systems, evolution under the internal Hamiltonian causes phase errors preventing the initial state to converge to the solution state. The resolution of these issues is necessary before one can proceed to implement an adiabatic algorithm in a large system where homonuclear coupled spins will become a necessity. In the present work, we demonstrate that by using "strongly modulated pulses" (SMPs) for the creation of interpolating Hamiltonian, one can circumvent both the problems and successfully implement the adiabatic SAT algorithm in a homonuclear three qubit system. This work also demonstrates that the SMPs tremendously reduce the time taken for the implementation of the algorithm, can overcome problems associated with decoherence, and will be the modality in future implementation of quantum information processing by NMR.
NASA Astrophysics Data System (ADS)
Duncan, Anthony; Pérez, Enric
2016-05-01
We present and discuss an interesting and puzzling problem Ehrenfest found in his first application of the adiabatic hypothesis, in 1913. It arose when trying to extend Planck's quantization of the energy of harmonic oscillators to a rotating dipole within the frame of the old quantum theory. Such an extension seemed to lead unavoidably to half-integral values for the rotational angular momentum of a system (in units of ℏ). We present the problem in its original form along with the (few) responses we have found to Ehrenfest's treatment. After giving a brief account of the classical and quantum adiabatic theorem, we also describe how Quantum Mechanics provides an explanation for this difficulty.
Reimers, Jeffrey R; McKemmish, Laura K; McKenzie, Ross H; Hush, Noel S
2015-10-14
Using a simple model Hamiltonian, the three correction terms for Born-Oppenheimer (BO) breakdown, the adiabatic diagonal correction (DC), the first-derivative momentum non-adiabatic correction (FD), and the second-derivative kinetic-energy non-adiabatic correction (SD), are shown to all contribute to thermodynamic and spectroscopic properties as well as to thermal non-diabatic chemical reaction rates. While DC often accounts for >80% of thermodynamic and spectroscopic property changes, the commonly used practice of including only the FD correction in kinetics calculations is rarely found to be adequate. For electron-transfer reactions not in the inverted region, the common physical picture that diabatic processes occur because of surface hopping at the transition state is proven inadequate as the DC acts first to block access, increasing the transition state energy by (ℏω)(2)λ/16J(2) (where λ is the reorganization energy, J the electronic coupling and ω the vibration frequency). However, the rate constant in the weakly-coupled Golden-Rule limit is identified as being only inversely proportional to this change rather than exponentially damped, owing to the effects of tunneling and surface hopping. Such weakly-coupled long-range electron-transfer processes should therefore not be described as "non-adiabatic" processes as they are easily described by Born-Huang ground-state adiabatic surfaces made by adding the DC to the BO surfaces; instead, they should be called just "non-Born-Oppenheimer" processes. The model system studied consists of two diabatic harmonic potential-energy surfaces coupled linearly through a single vibration, the "two-site Holstein model". Analytical expressions are derived for the BO breakdown terms, and the model is solved over a large parameter space focusing on both the lowest-energy spectroscopic transitions and the quantum dynamics of coherent-state wavepackets. BO breakdown is investigated pertinent to: ammonia inversion, aromaticity
Piezoelectric control of the mobility of a domain wall driven by adiabatic and non-adiabatic torques
NASA Astrophysics Data System (ADS)
de Ranieri, E.; Roy, P. E.; Fang, D.; Vehsthedt, E. K.; Irvine, A. C.; Heiss, D.; Casiraghi, A.; Campion, R. P.; Gallagher, B. L.; Jungwirth, T.; Wunderlich, J.
2013-09-01
The rich internal degrees of freedom of magnetic domain walls make them an attractive complement to electron charge for exploring new concepts of storage, transport and processing of information. Here we use the tunable internal structure of a domain wall in a perpendicularly magnetized GaMnAsP/GaAs ferromagnetic semiconductor and demonstrate devices in which piezoelectrically controlled magnetic anisotropy yields up to 500% mobility variations for an electrical-current-driven domain wall. We observe current-induced domain wall motion over a wide range of current-pulse amplitudes and report a direct observation and the piezoelectric control of the Walker breakdown separating two regimes with different mobilities. Our work demonstrates that in spin-orbit-coupled ferromagnets with weak extrinsic domain wall pinning, the piezoelectric control allows one to experimentally assess the upper and lower boundaries of the characteristic ratio of adiabatic and non-adiabatic spin-transfer torques in the current-driven domain wall motion.
ERIC Educational Resources Information Center
Gonen, S.
2014-01-01
The present study was carried out with 46 teacher candidates taking the course of "Thermodynamics" in the Department of Physics Teaching. The purpose of the study was to determine the difficulties that teacher candidates experienced in explaining the heat, work and internal energy relationships in the processes of adiabatic compression…
Hoang, Thai M.; Bharath, Hebbe M.; Boguslawski, Matthew J.; Anquez, Martin; Robbins, Bryce A.; Chapman, Michael S.
2016-01-01
Spontaneous symmetry breaking occurs in a physical system whenever the ground state does not share the symmetry of the underlying theory, e.g., the Hamiltonian. This mechanism gives rise to massless Nambu–Goldstone modes and massive Anderson–Higgs modes. These modes provide a fundamental understanding of matter in the Universe and appear as collective phase or amplitude excitations of an order parameter in a many-body system. The amplitude excitation plays a crucial role in determining the critical exponents governing universal nonequilibrium dynamics in the Kibble–Zurek mechanism (KZM). Here, we characterize the amplitude excitations in a spin-1 condensate and measure the energy gap for different phases of the quantum phase transition. At the quantum critical point of the transition, finite-size effects lead to a nonzero gap. Our measurements are consistent with this prediction, and furthermore, we demonstrate an adiabatic quench through the phase transition, which is forbidden at the mean field level. This work paves the way toward generating entanglement through an adiabatic phase transition. PMID:27503886
New empirical correlations for sizing adiabatic capillary tubes in refrigeration systems
NASA Astrophysics Data System (ADS)
Shodiya, S.; Aahar, A. A.; Henry, N.; Darus, A. N.
2012-06-01
This paper presents new empirical correlations that have been developed for sizing adiabatic capillary tubes used in small vapor compression refrigeration and air-conditioning systems. A numerical model which is based on the basic equations of conservation of mass, momentum and energy was developed. Colebrook's formulation was used to determine the single phase friction factor. The two-phase viscosity models - Cicchitti et al., Dukler et al. and McAdam et al. were used based on the recommendation from literature to determine the two-phase viscosity factor. The developed numerical model was validated using the experimental data from literature. The numerical model was used to study the effects of relevant parameters on capillary tube length and the results showed that the length of capillary tube increase with increase in condensing temperature, subcooling, and inner diameter of tube but decrease with increase in surface roughness and mass flow rate. Thereafter, empirical correlation of the capillary tube length with the five dependent variables was presented. The empirical models are validated using experimental data from literature. Different from the previous studies, the empirical models have a large set of refrigerants and wide operating conditions. The developed correlation can be used as an effective tool for sizing adiabatic capillary tube with system models working with alternative refrigerants.
Karpeshin, F. F.; Trzhaskovskaya, M. B.
2015-12-15
Special features of the effect of the electron shell on alpha decay that have important experimental implications are studied within the adiabatic approach. The magnitude of the effect is about several tenths of a percent or smaller, depending on the transition energy and on the atomic number. A dominant role of inner shells is shown: more than 80% of the effect is saturated by 1s electrons. This circumstance plays a crucial role for experiments, making it possible to measure this small effect by a difference method in the same storage rings via a comparison of, for example, decay probabilities in bare nuclei and heliumlike ions. The reasons behind the relative success and the applicability limits of the frozen-shell model, which has been used to calculate the effect in question for more than half a century, are analyzed. An interesting experiment aimed at studying charged alpha-particle states is proposed. This experiment will furnish unique information for testing our ideas of the interplay of nonadiabatic and adiabatic processes.
Iwata, Yusaku; Koseki, Hiroshi
2008-11-15
An automatic pressure tracking adiabatic calorimeter (APTAC) had been employed to obtain the thermokinetic and the vapor pressure data during runaway reactions. The APTAC is an adiabatic calorimeter with a large-scale sample mass and low thermal inertia, and is an extremely useful tool for assessing thermal hazards of reactive chemicals. The data obtained by the APTAC are important information for the design of the safe industrial process. The thermodynamics parameters and the gas production were discussed on the basis of the experimental data of various concentrations and weights of di-tert-butyl peroxide (DTBP)/toluene solution for the purpose of investigating the properties of the APTAC data. The thermal decomposition of DTBP was studied on the basis of the temperature data and the pressure data obtained by the APTAC. The activation energy and the frequency factor of DTBP are nearly constant and the same as the literature values in the concentrations between 20 and 60 wt.%. The pressure rise due to gas production is important data for designing the relief vent of a reactor. The time history of the gas production was investigated with various weights and concentrations. The total gas production index, which had the vapor pressure correction, was 1.0 in the decomposition of DTBP. PMID:18313846
Volume crossover in deeply supercooled water adiabatically freezing under isobaric conditions.
Aliotta, Francesco; Giaquinta, Paolo V; Pochylski, Mikolaj; Ponterio, Rosina C; Prestipino, Santi; Saija, Franz; Vasi, Cirino
2013-05-14
The irreversible return of a supercooled liquid to stable thermodynamic equilibrium often begins as a fast process which adiabatically drives the system to solid-liquid coexistence. Only at a later stage will solidification proceed with the expected exchange of thermal energy with the external bath. In this paper we discuss some aspects of the adiabatic freezing of metastable water at constant pressure. In particular, we investigated the thermal behavior of the isobaric gap between the molar volume of supercooled water and that of the warmer ice-water mixture which eventually forms at equilibrium. The available experimental data at ambient pressure, extrapolated into the metastable region within the scheme provided by the reference IAPWS-95 formulation, show that water ordinarily expands upon (partially) freezing under isenthalpic conditions. However, the same scheme also suggests that, for increasing undercoolings, the volume gap is gradually reduced and eventually vanishes at a temperature close to the currently estimated homogeneous ice nucleation temperature. This behavior is contrasted with that of substances which do not display a volumetric anomaly. The effect of increasing pressures on the alleged volume crossover from an expanded to a contracted ice-water mixture is also discussed. PMID:23676053
Volume crossover in deeply supercooled water adiabatically freezing under isobaric conditions
NASA Astrophysics Data System (ADS)
Aliotta, Francesco; Giaquinta, Paolo V.; Pochylski, Mikolaj; Ponterio, Rosina C.; Prestipino, Santi; Saija, Franz; Vasi, Cirino
2013-05-01
The irreversible return of a supercooled liquid to stable thermodynamic equilibrium often begins as a fast process which adiabatically drives the system to solid-liquid coexistence. Only at a later stage will solidification proceed with the expected exchange of thermal energy with the external bath. In this paper we discuss some aspects of the adiabatic freezing of metastable water at constant pressure. In particular, we investigated the thermal behavior of the isobaric gap between the molar volume of supercooled water and that of the warmer ice-water mixture which eventually forms at equilibrium. The available experimental data at ambient pressure, extrapolated into the metastable region within the scheme provided by the reference IAPWS-95 formulation, show that water ordinarily expands upon (partially) freezing under isenthalpic conditions. However, the same scheme also suggests that, for increasing undercoolings, the volume gap is gradually reduced and eventually vanishes at a temperature close to the currently estimated homogeneous ice nucleation temperature. This behavior is contrasted with that of substances which do not display a volumetric anomaly. The effect of increasing pressures on the alleged volume crossover from an expanded to a contracted ice-water mixture is also discussed.
Hoang, Thai M; Bharath, Hebbe M; Boguslawski, Matthew J; Anquez, Martin; Robbins, Bryce A; Chapman, Michael S
2016-08-23
Spontaneous symmetry breaking occurs in a physical system whenever the ground state does not share the symmetry of the underlying theory, e.g., the Hamiltonian. This mechanism gives rise to massless Nambu-Goldstone modes and massive Anderson-Higgs modes. These modes provide a fundamental understanding of matter in the Universe and appear as collective phase or amplitude excitations of an order parameter in a many-body system. The amplitude excitation plays a crucial role in determining the critical exponents governing universal nonequilibrium dynamics in the Kibble-Zurek mechanism (KZM). Here, we characterize the amplitude excitations in a spin-1 condensate and measure the energy gap for different phases of the quantum phase transition. At the quantum critical point of the transition, finite-size effects lead to a nonzero gap. Our measurements are consistent with this prediction, and furthermore, we demonstrate an adiabatic quench through the phase transition, which is forbidden at the mean field level. This work paves the way toward generating entanglement through an adiabatic phase transition. PMID:27503886