Science.gov

Sample records for quantum dynamics calculations

  1. Quantum Parallelism as a Tool for Ensemble Spin Dynamics Calculations

    NASA Astrophysics Data System (ADS)

    Álvarez, Gonzalo A.; Danieli, Ernesto P.; Levstein, Patricia R.; Pastawski, Horacio M.

    2008-09-01

    Efficient simulations of quantum evolutions of spin-1/2 systems are relevant for ensemble quantum computation as well as in typical NMR experiments. We propose an efficient method to calculate the dynamics of an observable provided that the initial excitation is “local.” It resorts to a single entangled pure initial state built as a superposition, with random phases, of the pure elements that compose the mixture. This ensures self-averaging of any observable, drastically reducing the calculation time. The procedure is tested for two representative systems: a spin star (cluster with random long range interactions) and a spin ladder.

  2. Roaming dynamics in the MgH + H→Mg + H 2 reaction: Quantum dynamics calculations

    NASA Astrophysics Data System (ADS)

    Takayanagi, Toshiyuki; Tanaka, Tomokazu

    2011-03-01

    Reaction mechanisms of the MgH + H→Mg + H 2 reaction have been investigated using quantum reactive scattering methods on a global ab initio potential energy surface. There exist two microscopic mechanisms in the dynamics of this reaction. One is a direct hydrogen abstraction reaction and the other proceeds via initial formation of a HMgH complex in the deep potential well. The result of the present quantum dynamics calculations suggests that the HMgH complex formed in the reaction mainly decays into the Mg + H 2 channel via a 'roaming mechanism' without going through the saddle point region.

  3. Diffusion Rates for Hydrogen on Pd(111) from Molecular Quantum Dynamics Calculations.

    PubMed

    Firmino, Thiago; Marquardt, Roberto; Gatti, Fabien; Dong, Wei

    2014-12-18

    The van Hove formula for the dynamical structure factor (DSF) related to particle scattering at mobile adsorbates is extended to include the relaxation of the adsorbates' vibrational states. The total rate obtained from the DSF is assumed to be the sum of a diffusion and a relaxation rate. A simple kinetic model to support this assumption is presented. To illustrate its potential applicability, the formula is evaluated using wave functions, energies, and lifetimes of vibrational states obtained for H/Pd(111) from first-principle calculations. Results show that quantum effects can be expected to be important even at room temperature. PMID:26273973

  4. Molecular modeling study of dihydrofolate reductase inhibitors. Molecular dynamics simulations, quantum mechanical calculations, and experimental corroboration.

    PubMed

    Tosso, Rodrigo D; Andujar, Sebastian A; Gutierrez, Lucas; Angelina, Emilio; Rodríguez, Ricaurte; Nogueras, Manuel; Baldoni, Héctor; Suvire, Fernando D; Cobo, Justo; Enriz, Ricardo D

    2013-08-26

    A molecular modeling study on dihydrofolate reductase (DHFR) inhibitors was carried out. By combining molecular dynamics simulations with semiempirical (PM6), ab initio, and density functional theory (DFT) calculations, a simple and generally applicable procedure to evaluate the binding energies of DHFR inhibitors interacting with the human enzyme is reported here, providing a clear picture of the binding interactions of these ligands from both structural and energetic viewpoints. A reduced model for the binding pocket was used. This approach allows us to perform more accurate quantum mechanical calculations as well as to obtain a detailed electronic analysis using the quantum theory of atoms in molecules (QTAIM) technique. Thus, molecular aspects of the binding interactions between inhibitors and the DHFR are discussed in detail. A significant correlation between binding energies obtained from DFT calculations and experimental IC₅₀ values was obtained, predicting with an acceptable qualitative accuracy the potential inhibitor effect of nonsynthesized compounds. Such correlation was experimentally corroborated synthesizing and testing two new inhibitors reported in this paper. PMID:23834278

  5. Toward extending photosynthetic biosignatures: quantum dynamics calculation of light harvesting complexes

    NASA Astrophysics Data System (ADS)

    Komatsu, Yu; Umemura, Masayuki; Shoji, Mitsuo; Kayanuma, Megumi; Yabana, Kazuhiro; Shiraishi, Kenji

    For detecting life from reflectance spectra on extrasolar planets, several indicators called surface biosignatures have been proposed. One of them is the vegetation red edge (VRE) which derives from surface vegetation. VRE is observed in 700-750 nm on the Earth, but there is no guarantee that exovegetation show the red edge in this wavelength. Therefore it is necessary to check the validity of current standards of VRE as the signatures. In facts, M stars (cooler than Sun) will be the main targets in future missions, it is significantly important to know on the fundamental mechanisms in photosynthetic organism such as purple bacteria which absorb longer wavelength radiation. We investigated light absorptions and excitation energy transfers (EETs) in light harvesting complexes in purple bacteria (LH2s) by using quantum dynamics simulations. In LH2, effective EET is accomplished by corporative electronic excitation of the pigments. In our theoretical model, a dipole-dipole approximation was used for the electronic interactions between pigment excitations. Quantum dynamics simulations were performed according to Liouville equation to examine the EET process. The calculated oscillator strength and the transfer time between LH2 were good agreement with the experimental values. As the system size increases, the absorption bands shifted longer and the transfer velocities became larger. When two pigments in a LHC were exchanged to another pigments with lower excitation energy, faster and intensive light collection were observed.

  6. Using molecular dynamics and quantum mechanics calculations to model fluorescence observables

    PubMed Central

    Speelman, Amy L.; Muñoz-Losa, Aurora; Hinkle, Katie L.; VanBeek, Darren B.; Mennucci, Benedetta; Krueger, Brent P.

    2011-01-01

    We provide a critical examination of two different methods for generating a donor-acceptor electronic coupling trajectory from a molecular dynamics (MD) trajectory and three methods for sampling that coupling trajectory, allowing the modeling of experimental observables directly from the MD simulation. In the first coupling method we perform a single quantum-mechanical (QM) calculation to characterize the excited state behavior, specifically the transition dipole moment, of the fluorescent probe, which is then mapped onto the configuration space sampled by MD. We then utilize these transition dipoles within the ideal dipole approximation (IDA) to determine the electronic coupling between the probes that mediates the transfer of energy. In the second method we perform a QM calculation on each snapshot and use the complete transition densities to calculate the electronic coupling without need for the IDA. The resulting coupling trajectories are then sampled using three methods ranging from an independent sampling of each trajectory point (the Independent Snapshot Method) to a Markov chain treatment that accounts for the dynamics of the coupling in determining effective rates. The results show that the IDA significantly overestimates the energy transfer rate (by a factor of 2.6) during the portions of the trajectory in which the probes are close to each other. Comparison of the sampling methods shows that the Markov chain approach yields more realistic observables at both high and low FRET efficiencies. Differences between the three sampling methods are discussed in terms of the different mechanisms for averaging over structural dynamics in the system. Convergence of the Markov chain method is carefully examined. Together, the methods for estimating coupling and for sampling the coupling provide a mechanism for directly connecting the structural dynamics modeled by MD with fluorescence observables determined through FRET experiments. PMID:21417498

  7. Rovibrational bound states of neon trimer: quantum dynamical calculation of all eigenstate energy levels and wavefunctions.

    PubMed

    Yang, Benhui; Chen, Wenwu; Poirier, Bill

    2011-09-01

    Exact quantum dynamics calculations of the eigenstate energy levels and wavefunctions for all bound rovibrational states of the Ne(3) trimer (J = 0-18) have been performed using the ScalIT suite of parallel codes. These codes employ a combination of highly efficient methods, including phase-space optimized discrete variable representation, optimal separable basis, and preconditioned inexact spectral transform methods, together with an effective massive parallelization scheme. The Ne(3) energy levels and wavefunctions were computed using a pair-wise Lennard-Jones potential. Jacobi coordinates were used for the calculations, but to identify just those states belonging to the totally symmetric irreducible representation of the G(12) complete nuclear permutation-inversion group, wavefunctions were plotted in hyperspherical coordinates. "Horseshoe" states were observed above the isomerization barrier, but the horseshoe localization effect is weaker than in Ar(3). The rigid rotor model is found to be applicable for only the ground and first excited vibrational states at low J; fitted rotational constant values are presented. PMID:21913762

  8. Accurate quantum dynamics calculations using symmetrized Gaussians on a doubly dense Von Neumann lattice

    SciTech Connect

    Halverson, Thomas; Poirier, Bill

    2012-12-14

    In a series of earlier articles [B. Poirier, J. Theor. Comput. Chem. 2, 65 (2003); B. Poirier and A. Salam, J. Chem. Phys. 121, 1690 (2004); and ibid. 121, 1704 (2004)], a new method was introduced for performing exact quantum dynamics calculations. The method uses a 'weylet' basis set (orthogonalized Weyl-Heisenberg wavelets) combined with phase space truncation, to defeat the exponential scaling of CPU effort with system dimensionality-the first method ever able to achieve this long-standing goal. Here, we develop another such method, which uses a much more convenient basis of momentum-symmetrized Gaussians. Despite being non-orthogonal, symmetrized Gaussians are collectively local, allowing for effective phase space truncation. A dimension-independent code for computing energy eigenstates of both coupled and uncoupled systems has been created, exploiting massively parallel algorithms. Results are presented for model isotropic uncoupled harmonic oscillators and coupled anharmonic oscillators up to 27 dimensions. These are compared with the previous weylet calculations (uncoupled harmonic oscillators up to 15 dimensions), and found to be essentially just as efficient. Coupled system results are also compared to corresponding exact results obtained using a harmonic oscillator basis, and also to approximate results obtained using first-order perturbation theory up to the maximum dimensionality for which the latter may be feasibly obtained (four dimensions).

  9. Accurate quantum dynamics calculations using symmetrized Gaussians on a doubly dense Von Neumann lattice.

    PubMed

    Halverson, Thomas; Poirier, Bill

    2012-12-14

    In a series of earlier articles [B. Poirier, J. Theor. Comput. Chem. 2, 65 (2003); B. Poirier and A. Salam, J. Chem. Phys. 121, 1690 (2004); and ibid. 121, 1704 (2004)], a new method was introduced for performing exact quantum dynamics calculations. The method uses a "weylet" basis set (orthogonalized Weyl-Heisenberg wavelets) combined with phase space truncation, to defeat the exponential scaling of CPU effort with system dimensionality--the first method ever able to achieve this long-standing goal. Here, we develop another such method, which uses a much more convenient basis of momentum-symmetrized Gaussians. Despite being non-orthogonal, symmetrized Gaussians are collectively local, allowing for effective phase space truncation. A dimension-independent code for computing energy eigenstates of both coupled and uncoupled systems has been created, exploiting massively parallel algorithms. Results are presented for model isotropic uncoupled harmonic oscillators and coupled anharmonic oscillators up to 27 dimensions. These are compared with the previous weylet calculations (uncoupled harmonic oscillators up to 15 dimensions), and found to be essentially just as efficient. Coupled system results are also compared to corresponding exact results obtained using a harmonic oscillator basis, and also to approximate results obtained using first-order perturbation theory up to the maximum dimensionality for which the latter may be feasibly obtained (four dimensions). PMID:23248981

  10. Accurate quantum dynamics calculations using symmetrized Gaussians on a doubly dense Von Neumann lattice

    NASA Astrophysics Data System (ADS)

    Halverson, Thomas; Poirier, Bill

    2012-12-01

    In a series of earlier articles [B. Poirier, J. Theor. Comput. Chem. 2, 65 (2003);, 10.1142/S0219633603000380 B. Poirier and A. Salam, J. Chem. Phys. 121, 1690 (2004);, 10.1063/1.1767511 B. Poirier and A. Salam, J. Chem. Phys. 121, 1704 (2004), 10.1063/1.1767512], a new method was introduced for performing exact quantum dynamics calculations. The method uses a "weylet" basis set (orthogonalized Weyl-Heisenberg wavelets) combined with phase space truncation, to defeat the exponential scaling of CPU effort with system dimensionality—the first method ever able to achieve this long-standing goal. Here, we develop another such method, which uses a much more convenient basis of momentum-symmetrized Gaussians. Despite being non-orthogonal, symmetrized Gaussians are collectively local, allowing for effective phase space truncation. A dimension-independent code for computing energy eigenstates of both coupled and uncoupled systems has been created, exploiting massively parallel algorithms. Results are presented for model isotropic uncoupled harmonic oscillators and coupled anharmonic oscillators up to 27 dimensions. These are compared with the previous weylet calculations (uncoupled harmonic oscillators up to 15 dimensions), and found to be essentially just as efficient. Coupled system results are also compared to corresponding exact results obtained using a harmonic oscillator basis, and also to approximate results obtained using first-order perturbation theory up to the maximum dimensionality for which the latter may be feasibly obtained (four dimensions).

  11. Acceleration of Semiempirical Quantum Mechanical Calculations by Extended Lagrangian Molecular Dynamics Approach.

    PubMed

    Nam, Kwangho

    2013-08-13

    The implementation and performance of the atom-centered density matrix propagation (ADMP) [J. Chem. Phys. 2001, 114, 9758] and the curvy-steps (CURV) methods [J. Chem. Phys. 2004, 121, 1152] are described. These methods solve the electronic Schrödinger equation approximately by propagating the electronic degrees of freedom using the extended Lagrangian molecular dynamics (ELMD) simulation approach. The ADMP and CURV methods are implemented and parallelized to accelerate semiempirical quantum mechanical (QM) methods (such as the MNDO, AM1, PM3, MNDO/d, and AM1/d methods). Test calculations show that both the ADMP and the CURV methods are 2∼4 times faster than the Born-Oppenheimer molecular dynamics (BOMD) method and conserve the total energy well. The accuracy of the ADMP and CURV simulations is comparable to the BOMD simulations. The parallel implementation accelerates the MD simulation by up to 28 fold for the ADMP method and 25 fold for the CURV method, respectively, relative to the speed of the single core BOMD. In addition, a multiple time scale (MTS) approach is introduced to further speed up the semiempirical QM and QM/MM ELMD simulations. Since a larger integration time step is used for the propagation of the nuclear coordinates than that for the electronic degrees of freedom, the MTS approach allows the ELMD simulation to be carried out with a time step that is larger than the time step accessible by the original ADMP and CURV methods. It renders MD simulation to be carried out about 20 times faster than the BOMD simulation, and yields results that are comparable to the single time scale simulation results. The use of the methods introduced in the present work provides an efficient way to extend the length of the QM and QM/MM molecular dynamics simulations beyond the length accessible by BOMD simulation. PMID:26584095

  12. Quantum Chemical Calculations

    NASA Technical Reports Server (NTRS)

    Bauschlicher, Charles W.; Arnold, James O. (Technical Monitor)

    1997-01-01

    The current methods of quantum chemical calculations will be reviewed. The accent will be on the accuracy that can be achieved with these methods. The basis set requirements and computer resources for the various methods will be discussed. The utility of the methods will be illustrated with some examples, which include the calculation of accurate bond energies for SiF$_n$ and SiF$_n^+$ and the modeling of chemical data storage.

  13. Dynamical basis sets for algebraic variational calculations in quantum-mechanical scattering theory

    NASA Technical Reports Server (NTRS)

    Sun, Yan; Kouri, Donald J.; Truhlar, Donald G.; Schwenke, David W.

    1990-01-01

    New basis sets are proposed for linear algebraic variational calculations of transition amplitudes in quantum-mechanical scattering problems. These basis sets are hybrids of those that yield the Kohn variational principle (KVP) and those that yield the generalized Newton variational principle (GNVP) when substituted in Schlessinger's stationary expression for the T operator. Trial calculations show that efficiencies almost as great as that of the GNVP and much greater than the KVP can be obtained, even for basis sets with the majority of the members independent of energy.

  14. FeynDyn: A MATLAB program for fast numerical Feynman integral calculations for open quantum system dynamics on GPUs

    NASA Astrophysics Data System (ADS)

    Dattani, Nikesh S.

    2013-12-01

    This MATLAB program calculates the dynamics of the reduced density matrix of an open quantum system modeled either by the Feynman-Vernon model or the Caldeira-Leggett model. The user gives the program a Hamiltonian matrix that describes the open quantum system as if it were in isolation, a matrix of the same size that describes how that system couples to its environment, and a spectral distribution function and temperature describing the environment’s influence on it, in addition to the open quantum system’s initial density matrix and a grid of times. With this, the program returns the reduced density matrix of the open quantum system at all moments specified by that grid of times (or just the last moment specified by the grid of times if the user makes this choice). This overall calculation can be divided into two stages: the setup of the Feynman integral, and the actual calculation of the Feynman integral for time propagation of the density matrix. When this program calculates this propagation on a multi-core CPU, it is this propagation that is usually the rate-limiting step of the calculation, but when it is calculated on a GPU, the propagation is calculated so quickly that the setup of the Feynman integral can actually become the rate-limiting step. The overhead of transferring information from the CPU to the GPU and back seems to have a negligible effect on the overall runtime of the program. When the required information cannot fit on the GPU, the user can choose to run the entire program on a CPU. Catalogue identifier: AEPX_v1_0. Program summary URL:http://cpc.cs.qub.ac.uk/summaries/AEPX_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.: 703. No. of bytes in distributed program, including test data, etc.: 11026. Distribution format: tar.gz. Programming

  15. Attosecond-resolution quantum dynamics calculations for atoms and molecules in strong laser fields.

    PubMed

    Lu, Rui-Feng; Zhang, Pei-Yu; Han, Ke-Li

    2008-06-01

    A parallel quantum electron and nuclei wave packet computer code, LZH-DICP, has been developed to study laser-atom-molecule interaction in the nonperturbative regime with attosecond resolution. The nonlinear phenomena occurring in that regime can be studied with the code in a rigorous way by numerically solving the time-dependent Schrödinger equation of electrons and nuclei. Time propagation of the wave functions is performed using a split-operator approach, and based on a sine discrete variable representation. Photoelectron spectra for hydrogen and kinetic-energy spectra for molecular hydrogen ion in linearly polarized laser fields are calculated using a flux operator scheme, which testifies to the validity and the high efficiency of LZH-DICP. PMID:18643391

  16. Accurate quantum chemical calculations

    NASA Technical Reports Server (NTRS)

    Bauschlicher, Charles W., Jr.; Langhoff, Stephen R.; Taylor, Peter R.

    1989-01-01

    An important goal of quantum chemical calculations is to provide an understanding of chemical bonding and molecular electronic structure. A second goal, the prediction of energy differences to chemical accuracy, has been much harder to attain. First, the computational resources required to achieve such accuracy are very large, and second, it is not straightforward to demonstrate that an apparently accurate result, in terms of agreement with experiment, does not result from a cancellation of errors. Recent advances in electronic structure methodology, coupled with the power of vector supercomputers, have made it possible to solve a number of electronic structure problems exactly using the full configuration interaction (FCI) method within a subspace of the complete Hilbert space. These exact results can be used to benchmark approximate techniques that are applicable to a wider range of chemical and physical problems. The methodology of many-electron quantum chemistry is reviewed. Methods are considered in detail for performing FCI calculations. The application of FCI methods to several three-electron problems in molecular physics are discussed. A number of benchmark applications of FCI wave functions are described. Atomic basis sets and the development of improved methods for handling very large basis sets are discussed: these are then applied to a number of chemical and spectroscopic problems; to transition metals; and to problems involving potential energy surfaces. Although the experiences described give considerable grounds for optimism about the general ability to perform accurate calculations, there are several problems that have proved less tractable, at least with current computer resources, and these and possible solutions are discussed.

  17. Dynamical coupling of plasmons and molecular excitations by hybrid quantum/classical calculations: time-domain approach.

    PubMed

    Sakko, Arto; Rossi, Tuomas P; Nieminen, Risto M

    2014-08-01

    The presence of plasmonic material influences the optical properties of nearby molecules in untrivial ways due to the dynamical plasmon-molecule coupling. We combine quantum and classical calculation schemes to study this phenomenon in a hybrid system that consists of a Na(2) molecule located in the gap between two Au/Ag nanoparticles. The molecule is treated quantum-mechanically with time-dependent density-functional theory, and the nanoparticles with quasistatic classical electrodynamics. The nanoparticle dimer has a plasmon resonance in the visible part of the electromagnetic spectrum, and the Na(2) molecule has an electron-hole excitation in the same energy range. Due to the dynamical interaction of the two subsystems the plasmon and the molecular excitations couple, creating a hybridized molecular-plasmon excited state. This state has unique properties that yield e.g. enhanced photoabsorption compared to the freestanding Na(2) molecule. The computational approach used enables decoupling of the mutual plasmon-molecule interaction, and our analysis verifies that it is not legitimate to neglect the back coupling effect when describing the dynamical interaction between plasmonic material and nearby molecules. Time-resolved analysis shows nearly instantaneous formation of the coupled state, and provides an intuitive picture of the underlying physics. PMID:25028486

  18. Dynamical coupling of plasmons and molecular excitations by hybrid quantum/classical calculations: time-domain approach

    NASA Astrophysics Data System (ADS)

    Sakko, Arto; Rossi, Tuomas P.; Nieminen, Risto M.

    2014-08-01

    The presence of plasmonic material influences the optical properties of nearby molecules in untrivial ways due to the dynamical plasmon-molecule coupling. We combine quantum and classical calculation schemes to study this phenomenon in a hybrid system that consists of a Na2 molecule located in the gap between two Au/Ag nanoparticles. The molecule is treated quantum-mechanically with time-dependent density-functional theory, and the nanoparticles with quasistatic classical electrodynamics. The nanoparticle dimer has a plasmon resonance in the visible part of the electromagnetic spectrum, and the Na2 molecule has an electron-hole excitation in the same energy range. Due to the dynamical interaction of the two subsystems the plasmon and the molecular excitations couple, creating a hybridized molecular-plasmon excited state. This state has unique properties that yield e.g. enhanced photoabsorption compared to the freestanding Na2 molecule. The computational approach used enables decoupling of the mutual plasmon-molecule interaction, and our analysis verifies that it is not legitimate to neglect the backcoupling effect when describing the dynamical interaction between plasmonic material and nearby molecules. Time-resolved analysis shows nearly instantaneous formation of the coupled state, and provides an intuitive picture of the underlying physics.

  19. Ab initio molecular dynamics with noisy and cheap quantum Monte Carlo forces: accurate calculation of vibrational frequencies

    NASA Astrophysics Data System (ADS)

    Luo, Ye; Sorella, Sandro

    2014-03-01

    We introduce a general and efficient method for the calculation of vibrational frequencies of electronic systems, ranging from molecules to solids. By performing damped molecular dynamics with ab initio forces, we show that quantum vibrational frequencies can be evaluated by diagonalizing the time averaged position-position or force-force correlation matrices, although the ionic motion is treated on the classical level within the Born-Oppenheimer approximation. The novelty of our approach is to evaluate atomic forces with QMC by means of a highly accurate and correlated variational wave function which is optimized simultaneously during the dynamics. QMC is an accurate and promising many-body technique for electronic structure calculation thanks to massively parallel computers. However, since infinite statistics is not feasible, property evaluation may be affected by large noise that is difficult to harness. Our approach controls the QMC stochastic bias systematically and gives very accurate results with moderate computational effort, namely even with noisy forces. We prove the accuracy and efficiency of our method on the water monomer[A. Zen et al., JCTC 9 (2013) 4332] and dimer. We are currently working on the challenging problem of simulating liquid water at ambient conditions.

  20. Quantum dynamics calculations using symmetrized, orthogonal Weyl-Heisenberg wavelets with a phase space truncation scheme. III. Representations and calculations.

    PubMed

    Poirier, Bill; Salam, A

    2004-07-22

    In a previous paper [J. Theo. Comput. Chem. 2, 65 (2003)], one of the authors (B.P.) presented a method for solving the multidimensional Schrodinger equation, using modified Wilson-Daubechies wavelets, and a simple phase space truncation scheme. Unprecedented numerical efficiency was achieved, enabling a ten-dimensional calculation of nearly 600 eigenvalues to be performed using direct matrix diagonalization techniques. In a second paper [J. Chem. Phys. 121, 1690 (2004)], and in this paper, we extend and elaborate upon the previous work in several important ways. The second paper focuses on construction and optimization of the wavelength functions, from theoretical and numerical viewpoints, and also examines their localization. This paper deals with their use in representations and eigenproblem calculations, which are extended to 15-dimensional systems. Even higher dimensionalities are possible using more sophisticated linear algebra techniques. This approach is ideally suited to rovibrational spectroscopy applications, but can be used in any context where differential equations are involved. PMID:15260721

  1. A program for performing exact quantum dynamics calculations using cylindrical polar coordinates: A nanotube application

    NASA Astrophysics Data System (ADS)

    Skouteris, Dimitris; Gervasi, Osvaldo; Laganà, Antonio

    2009-03-01

    A program that uses the time-dependent wavepacket method to study the motion of structureless particles in a force field of quasi-cylindrical symmetry is presented here. The program utilises cylindrical polar coordinates to express the wavepacket, which is subsequently propagated using a Chebyshev expansion of the Schrödinger propagator. Time-dependent exit flux as well as energy-dependent S matrix elements can be obtained for all states of the particle (describing its angular momentum component along the nanotube axis and the excitation of the radial degree of freedom in the cylinder). The program has been used to study the motion of an H atom across a carbon nanotube. Program summaryProgram title: CYLWAVE Catalogue identifier: AECL_v1_0 Program summary URL:http://cpc.cs.qub.ac.uk/summaries/AECL_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.: 3673 No. of bytes in distributed program, including test data, etc.: 35 237 Distribution format: tar.gz Programming language: Fortran 77 Computer: RISC workstations Operating system: UNIX RAM: 120 MBytes Classification: 16.7, 16.10 External routines: SUNSOFT performance library (not essential) TFFT2D.F (Temperton Fast Fourier Transform), BESSJ.F (from Numerical Recipes, for the calculation of Bessel functions) (included in the distribution file). Nature of problem: Time evolution of the state of a structureless particle in a quasicylindrical potential. Solution method: Time dependent wavepacket propagation. Running time: 50000 secs. The test run supplied with the distribution takes about 10 minutes to complete.

  2. Note on entropies for quantum dynamical systems.

    PubMed

    Watanabe, Noboru

    2016-05-28

    Quantum entropy and channel are fundamental concepts for quantum information theory progressed recently in various directions. We will review the fundamental aspects of mean entropy and mean mutual entropy and calculate them for open system dynamics. PMID:27091165

  3. Ab initio molecular dynamics with noisy forces: Validating the quantum Monte Carlo approach with benchmark calculations of molecular vibrational properties

    SciTech Connect

    Luo, Ye Sorella, Sandro; Zen, Andrea

    2014-11-21

    We present a systematic study of a recently developed ab initio simulation scheme based on molecular dynamics and quantum Monte Carlo. In this approach, a damped Langevin molecular dynamics is employed by using a statistical evaluation of the forces acting on each atom by means of quantum Monte Carlo. This allows the use of an highly correlated wave function parametrized by several variational parameters and describing quite accurately the Born-Oppenheimer energy surface, as long as these parameters are determined at the minimum energy condition. However, in a statistical method both the minimization method and the evaluation of the atomic forces are affected by the statistical noise. In this work, we study systematically the accuracy and reliability of this scheme by targeting the vibrational frequencies of simple molecules such as the water monomer, hydrogen sulfide, sulfur dioxide, ammonia, and phosphine. We show that all sources of systematic errors can be controlled and reliable frequencies can be obtained with a reasonable computational effort. This work provides convincing evidence that this molecular dynamics scheme can be safely applied also to realistic systems containing several atoms.

  4. Partition coefficients and phase behavior for non-toxic ice inhibitors from quantum mechanical calculations and molecular dynamics simulations

    SciTech Connect

    Trohalaki, S.; Pachter, R.

    1996-10-01

    In our continuing efforts to design new anti-icing compounds for jet fuel, aircraft wings, and runways, we report values of the water-hexadecane partition coefficient calculated using AMSOL and COSMO and compare with experimental results whenever possible. In addition, we present phase-behavior results as predicted from the so-called mean-field lattice-gas Flory-Huggins (FH) theory. The FH interaction parameter, related to the cohesive energy density and the Hildebrand solubility parameter, was obtained from equilibrium molecular dynamics (NM) trajectories of mixed and de-mixed systems. Radial distribution functions for intermolecular oxygen-oxygen separations for hydrogen-bond donors and acceptors were also calculated from the MD trajectories. Integration over the peak indicative of hydrogen bonding yields the average number of nearest-neighbor water molecules, which correlates with the anti-icing performance.

  5. Quantum transport calculations using periodic boundaryconditions

    SciTech Connect

    Wang, Lin-Wang

    2004-06-15

    An efficient new method is presented to calculate the quantum transports using periodic boundary conditions. This method allows the use of conventional ground state ab initio programs without big changes. The computational effort is only a few times of a normal groundstate calculations, thus is makes accurate quantum transport calculations for large systems possible.

  6. Molecular Dynamics Calculations

    NASA Technical Reports Server (NTRS)

    1996-01-01

    The development of thermodynamics and statistical mechanics is very important in the history of physics, and it underlines the difficulty in dealing with systems involving many bodies, even if those bodies are identical. Macroscopic systems of atoms typically contain so many particles that it would be virtually impossible to follow the behavior of all of the particles involved. Therefore, the behavior of a complete system can only be described or predicted in statistical ways. Under a grant to the NASA Lewis Research Center, scientists at the Case Western Reserve University have been examining the use of modern computing techniques that may be able to investigate and find the behavior of complete systems that have a large number of particles by tracking each particle individually. This is the study of molecular dynamics. In contrast to Monte Carlo techniques, which incorporate uncertainty from the outset, molecular dynamics calculations are fully deterministic. Although it is still impossible to track, even on high-speed computers, each particle in a system of a trillion trillion particles, it has been found that such systems can be well simulated by calculating the trajectories of a few thousand particles. Modern computers and efficient computing strategies have been used to calculate the behavior of a few physical systems and are now being employed to study important problems such as supersonic flows in the laboratory and in space. In particular, an animated video (available in mpeg format--4.4 MB) was produced by Dr. M.J. Woo, now a National Research Council fellow at Lewis, and the G-VIS laboratory at Lewis. This video shows the behavior of supersonic shocks produced by pistons in enclosed cylinders by following exactly the behavior of thousands of particles. The major assumptions made were that the particles involved were hard spheres and that all collisions with the walls and with other particles were fully elastic. The animated video was voted one of two

  7. Quantum Tunneling in Testosterone 6β-Hydroxylation by Cytochrome P450: Reaction Dynamics Calculations Employing Multiconfiguration Molecular-Mechanical Potential Energy Surfaces

    NASA Astrophysics Data System (ADS)

    Zhang, Yan; Lin, Hai

    2009-05-01

    Testosterone hydroxylation is a prototypical reaction of human cytochrome P450 3A4, which metabolizes about 50% of oral drugs on the market. Reaction dynamics calculations were carried out for the testosterone 6β-hydrogen abstraction and the 6β-d1-testosterone 6β-duterium abstraction employing a model that consists of the substrate and the active oxidant compound I. The calculations were performed at the level of canonical variational transition state theory with multidimensional tunneling and were based on a semiglobal full-dimensional potential energy surface generated by the multiconfiguration molecular mechanics technique. The tunneling coefficients were found to be around 3, indicating substantial contributions by quantum tunneling. However, the tunneling made only modest contributions to the kinetic isotope effects. The kinetic isotope effects were computed to be about 2 in the doublet spin state and about 5 in the quartet spin state.

  8. Quantum tunneling in testosterone 6beta-hydroxylation by cytochrome P450: reaction dynamics calculations employing multiconfiguration molecular-mechanical potential energy surfaces.

    PubMed

    Zhang, Yan; Lin, Hai

    2009-10-29

    Testosterone hydroxylation is a prototypical reaction of human cytochrome P450 3A4, which metabolizes about 50% of oral drugs on the market. Reaction dynamics calculations were carried out for the testosterone 6beta-hydrogen abstraction and the 6beta-d(1)-testosterone 6beta-duterium abstraction employing a model that consists of the substrate and the active oxidant compound I. The calculations were performed at the level of canonical variational transition state theory with multidimensional tunneling and were based on a semiglobal full-dimensional potential energy surface generated by the multiconfiguration molecular mechanics technique. The tunneling coefficients were found to be around 3, indicating substantial contributions by quantum tunneling. However, the tunneling made only modest contributions to the kinetic isotope effects. The kinetic isotope effects were computed to be about 2 in the doublet spin state and about 5 in the quartet spin state. PMID:19480428

  9. Ligand Affinities Estimated by Quantum Chemical Calculations.

    PubMed

    Söderhjelm, Pär; Kongsted, Jacob; Ryde, Ulf

    2010-05-11

    We present quantum chemical estimates of ligand-binding affinities performed, for the first time, at a level of theory for which there is a hope that dispersion and polarization effects are properly accounted for (MP2/cc-pVTZ) and at the same time effects of solvation, entropy, and sampling are included. We have studied the binding of seven biotin analogues to the avidin tetramer. The calculations have been performed by the recently developed PMISP approach (polarizable multipole interactions with supermolecular pairs), which treats electrostatic interactions by multipoles up to quadrupoles, induction by anisotropic polarizabilities, and nonclassical interactions (dispersion, exchange repulsion, etc.) by explicit quantum chemical calculations, using a fragmentation approach, except for long-range interactions that are treated by standard molecular-mechanics Lennard-Jones terms. In order to include effects of sampling, 10 snapshots from a molecular dynamics simulation are studied for each biotin analogue. Solvation energies are estimated by the polarized continuum model (PCM), coupled to the multipole-polarizability model. Entropy effects are estimated from vibrational frequencies, calculated at the molecular mechanics level. We encounter several problems, not previously discussed, illustrating that we are first to apply such a method. For example, the PCM model is, in the present implementation, questionable for large molecules, owing to the use of a surface definition that gives numerous small cavities in a protein. PMID:26615702

  10. Structure, dynamical stability, and electronic properties of phases in TaS2 from a high-level quantum mechanical calculation

    NASA Astrophysics Data System (ADS)

    Lazar, Petr; Martincová, Jana; Otyepka, Michal

    2015-12-01

    TaS2 is a transition-metal dichalcogenide having an exceptionally rich phase diagram, which includes exotic phenomena such as a charge density wave. We analyzed the structure, bonding, ground state, and dynamical stability of 1 T , 2 H , and 3 R phases of TaS2, and a commensurate charge density wave phase from the first principles. Van der Waals interaction among layers and strong electron-electron interactions were included by using the exact exchange plus random phase approximation, a high-level quantum mechanical approach. The calculated structural parameters agree well with the available experimental data. The individual sheets of TaS2 are bound by dispersive forces, which are stronger than dispersive forces in graphite and fluorographite. 1 T -TaS2 is dynamically unstable at low temperature, which leads to the formation of charge density wave and opening of the in-plane band gap. Anharmonic phonon-phonon interactions stabilize the 1 T structure at elevated temperatures. The calculated phase diagram of TaS2 reveals that the 1 T phase is the ground state at temperatures above 1300 K, 2 H below this point, and the charge density wave phase becomes more stable than the perfect 1 T structure below 480 K.

  11. Mechanistic Insights into Radical-Mediated Oxidation of Tryptophan from ab Initio Quantum Chemistry Calculations and QM/MM Molecular Dynamics Simulations.

    PubMed

    Wood, Geoffrey P F; Sreedhara, Alavattam; Moore, Jamie M; Wang, John; Trout, Bernhardt L

    2016-05-12

    An assessment of the mechanisms of (•)OH and (•)OOH radical-mediated oxidation of tryptophan was performed using density functional theory calculations and ab initio plane-wave Quantum Mechanics/Molecular Mechanics (QM/MM) molecular dynamics simulations. For the (•)OH reactions, addition to the pyrrole ring at position 2 is the most favored site with a barrierless reaction in the gas phase. The subsequent degradation of this adduct through a H atom transfer to water was intermittently observed in aqueous-phase molecular dynamics simulations. For the (•)OOH reactions, addition to the pyrrole ring at position 2 is the most favored pathway, in contrast to the situation in the model system ethylene, where concerted addition to the double bond is preferred. From the (•)OOH position 2 adduct QM/MM simulations show that formation of oxy-3-indolanaline occurs readily in an aqueous environment. The observed transformation starts from an initial rupture of the O-O bond followed by a H atom transfer with the accompanying loss of an (•)OH radical to solution. Finally, classical molecular dynamics simulations were performed to equate observed differential oxidation rates of various tryptophan residues in monoclonal antibody fragments. It was found that simple parameters derived from simulation correlate well with the experimental data. PMID:27082439

  12. Quantum Biological Channel Modeling and Capacity Calculation

    PubMed Central

    Djordjevic, Ivan B.

    2012-01-01

    Quantum mechanics has an important role in photosynthesis, magnetoreception, and evolution. There were many attempts in an effort to explain the structure of genetic code and transfer of information from DNA to protein by using the concepts of quantum mechanics. The existing biological quantum channel models are not sufficiently general to incorporate all relevant contributions responsible for imperfect protein synthesis. Moreover, the problem of determination of quantum biological channel capacity is still an open problem. To solve these problems, we construct the operator-sum representation of biological channel based on codon basekets (basis vectors), and determine the quantum channel model suitable for study of the quantum biological channel capacity and beyond. The transcription process, DNA point mutations, insertions, deletions, and translation are interpreted as the quantum noise processes. The various types of quantum errors are classified into several broad categories: (i) storage errors that occur in DNA itself as it represents an imperfect storage of genetic information, (ii) replication errors introduced during DNA replication process, (iii) transcription errors introduced during DNA to mRNA transcription, and (iv) translation errors introduced during the translation process. By using this model, we determine the biological quantum channel capacity and compare it against corresponding classical biological channel capacity. We demonstrate that the quantum biological channel capacity is higher than the classical one, for a coherent quantum channel model, suggesting that quantum effects have an important role in biological systems. The proposed model is of crucial importance towards future study of quantum DNA error correction, developing quantum mechanical model of aging, developing the quantum mechanical models for tumors/cancer, and study of intracellular dynamics in general. PMID:25371271

  13. First principle thousand atom quantum dot calculations

    SciTech Connect

    Wang, Lin-Wang; Li, Jingbo

    2004-03-30

    A charge patching method and an idealized surface passivation are used to calculate the single electronic states of IV-IV, III-V, II-VI semiconductor quantum dots up to a thousand atoms. This approach scales linearly and has a 1000 fold speed-up compared to direct first principle methods with a cost of eigen energy error of about 20 meV. The calculated quantum dot band gaps are parametrized for future references.

  14. Quantum dynamics in the partial Wigner picture

    NASA Astrophysics Data System (ADS)

    Beck, Geoffrey M.; Sergi, Alessandro

    2013-10-01

    Recently we have shown how the partial Wigner representation of quantum mechanics can be used to study hybrid quantum models where a system with a finite number of energy levels is coupled to linear or nonlinear oscillators (Beck and Sergi 2013 Phys. Lett. A 377 1047). The purpose of this work is to provide a detailed derivation of the partially Wigner-transformed quantum equations of motion for nonlinear oscillator subsystems under the action of general polynomial potentials. Such equations can be written in terms of a propagator, which can then be expanded in a power series. The linear terms of the series describe quantum-classical dynamics while the nonlinear terms provide the corrections needed to restore the fully quantum character of the evolution. In the case of polynomial potentials and position dependent couplings, the number of nonlinear terms is finite and the corrections can be calculated explicitly. In this work we show how to implement numerically the above scheme where, in principle, no assumption about the strength of the coupling must be taken. We illustrate the formalism by studying a two-level system interacting with an asymmetric quartic oscillator. We integrate the quantum dynamics of the total system and provide a comparison with the case of the quantum-classical dynamics of the quartic oscillator. The approach presented here is expected to be effective for studying hybrid quantum circuits in quantum information theory and for witnessing the quantum-to-classical transition in nano-oscillators coupled to pseudo-spins.

  15. Linear-scaling quantum Monte Carlo calculations.

    PubMed

    Williamson, A J; Hood, R Q; Grossman, J C

    2001-12-10

    A method is presented for using truncated, maximally localized Wannier functions to introduce sparsity into the Slater determinant part of the trial wave function in quantum Monte Carlo calculations. When combined with an efficient numerical evaluation of these localized orbitals, the dominant cost in the calculation, namely, the evaluation of the Slater determinant, scales linearly with system size. This technique is applied to accurate total energy calculation of hydrogenated silicon clusters and carbon fullerenes containing 20-1000 valence electrons. PMID:11736525

  16. A-site ordering in colossal magnetoresistance manganite La(1-x)Sr(x)MnO3? Molecular dynamics simulations and quantum mechanics calculations.

    PubMed

    Jang, Yun Hee; Gervais, François; Lansac, Yves

    2009-09-01

    Recent experiments have called into question the assumption of a random A-site distribution in mixed-valence colossal magnetoresistance (CMR) manganites. We explored the possibility of an A-site (La(3+)/Sr(2+)) ordering in a CMR manganite La(3/4)Sr(1/4)MnO(3) using molecular dynamics (MD) simulations with a newly developed force field (FF) and quantum mechanics (QM) (density functional theory with the generalized gradient approximation) calculations of the relative stability of structures obtained from MD. Both methods suggest that the degree of stabilization (enthalpy gain) of A-site ordering is not sufficient to overcome the accompanying entropy loss, supporting the assumption of a random A-site distribution in La(3/4)Sr(1/4)MnO(3). This approach combining MD and QM as well as the versatile FF developed in this study should be useful for investigating the structure and functionality of magnetic tunnel junction devices involving composite materials of mixed-valence manganites. PMID:19739857

  17. On quantum potential dynamics

    NASA Astrophysics Data System (ADS)

    Goldstein, Sheldon; Struyve, Ward

    2015-01-01

    Non-relativistic de Broglie-Bohm theory describes particles moving under the guidance of the wave function. In de Broglie's original formulation, the particle dynamics is given by a first-order differential equation. In Bohm's reformulation, it is given by Newton's law of motion with an extra potential that depends on the wave function—the quantum potential—together with a constraint on the possible velocities. It was recently argued, mainly by numerical simulations, that relaxing this velocity constraint leads to a physically untenable theory. We provide further evidence for this by showing that for various wave functions the particles tend to escape the wave packet. In particular, we show that for a central classical potential and bound energy eigenstates the particle motion is often unbounded. This work seems particularly relevant for ways of simulating wave function evolution based on Bohm's formulation of the de Broglie-Bohm theory. Namely, the simulations may become unstable due to deviations from the velocity constraint.

  18. Communication: Ro-vibrational control of chemical reactivity in H+CH{sub 4}→ H{sub 2}+CH{sub 3} : Full-dimensional quantum dynamics calculations and a sudden model

    SciTech Connect

    Welsch, Ralph Manthe, Uwe

    2014-08-07

    The mode-selective chemistry of the title reaction is studied by full-dimensional quantum dynamics simulation on an accurate ab initio potential energy surface for vanishing total angular momentum. Using a rigorous transition state based approach and multi-configurational time-dependent Hartree wave packet propagation, initial state-selected reaction probabilities for many ro-vibrational states of methane are calculated. The theoretical results are compared with experimental trends seen in reactions of methane. An intuitive interpretation of the ro-vibrational control of the chemical reactivity provided by a sudden model based on the quantum transition state concept is discussed.

  19. Quantum Monte Carlo calculations of light nuclei

    SciTech Connect

    Pieper, S.C.

    1998-12-01

    Quantum Monte Carlo calculations using realistic two- and three-nucleon interactions are presented for nuclei with up to eight nucleons. We have computed the ground and a few excited states of all such nuclei with Greens function Monte Carlo (GFMC) and all of the experimentally known excited states using variational Monte Carlo (VMC). The GFMC calculations show that for a given Hamiltonian, the VMC calculations of excitation spectra are reliable, but the VMC ground-state energies are significantly above the exact values. We find that the Hamiltonian we are using (which was developed based on {sup 3}H,{sup 4}He, and nuclear matter calculations) underpredicts the binding energy of p-shell nuclei. However our results for excitation spectra are very good and one can see both shell-model and collective spectra resulting from fundamental many-nucleon calculations. Possible improvements in the three-nucleon potential are also be discussed. {copyright} {ital 1998 American Institute of Physics.}

  20. Quantum Monte Carlo calculations of light nuclei

    SciTech Connect

    Pieper, Steven C.

    1998-12-21

    Quantum Monte Carlo calculations using realistic two- and three-nucleon interactions are presented for nuclei with up to eight nucleons. We have computed the ground and a few excited states of all such nuclei with Greens function Monte Carlo (GFMC) and all of the experimentally known excited states using variational Monte Carlo (VMC). The GFMC calculations show that for a given Hamiltonian, the VMC calculations of excitation spectra are reliable, but the VMC ground-state energies are significantly above the exact values. We find that the Hamiltonian we are using (which was developed based on {sup 3}H,{sup 4}He, and nuclear matter calculations) underpredicts the binding energy of p-shell nuclei. However our results for excitation spectra are very good and one can see both shell-model and collective spectra resulting from fundamental many-nucleon calculations. Possible improvements in the three-nucleon potential are also be discussed.

  1. Quantum Monte Carlo calculations of light nuclei.

    SciTech Connect

    Pieper, S. C.

    1998-08-25

    Quantum Monte Carlo calculations using realistic two- and three-nucleon interactions are presented for nuclei with up to eight nucleons. We have computed the ground and a few excited states of all such nuclei with Greens function Monte Carlo (GFMC) and all of the experimentally known excited states using variational Monte Carlo (VMC). The GFMC calculations show that for a given Hamiltonian, the VMC calculations of excitation spectra are reliable, but the VMC ground-state energies are significantly above the exact values. We find that the Hamiltonian we are using (which was developed based on {sup 3}H, {sup 4}He, and nuclear matter calculations) underpredicts the binding energy of p-shell nuclei. However our results for excitation spectra are very good and one can see both shell-model and collective spectra resulting from fundamental many-nucleon calculations. Possible improvements in the three-nucleon potential are also be discussed.

  2. Dynamics of Super Quantum Correlations and Quantum Correlations for a System of Three Qubits

    NASA Astrophysics Data System (ADS)

    Siyouri, F.; El Baz, M.; Rfifi, S.; Hassouni, Y.

    2016-04-01

    The dynamics of quantum discord for two qubits independently interacting with dephasing reservoirs have been studied recently. The authors [Phys. Rev. A 88 (2013) 034304] found that for some Bell-diagonal states (BDS) which interact with their environments the calculation of quantum discord could experience a sudden transition in its dynamics, this phenomenon is known as the sudden change. Here in the present paper, we analyze the dynamics of normal quantum discord and super quantum discord for tripartite Bell-diagonal states independently interacting with dephasing reservoirs. Then, we find that basis change does not necessary mean sudden change of quantum correlations.

  3. Quantum Monte Carlo calculations for light nuclei.

    SciTech Connect

    Wiringa, R. B.

    1998-10-23

    Quantum Monte Carlo calculations of ground and low-lying excited states for nuclei with A {le} 8 are made using a realistic Hamiltonian that fits NN scattering data. Results for more than 40 different (J{pi}, T) states, plus isobaric analogs, are obtained and the known excitation spectra are reproduced reasonably well. Various density and momentum distributions and electromagnetic form factors and moments have also been computed. These are the first microscopic calculations that directly produce nuclear shell structure from realistic NN interactions.

  4. Multiloop calculations in perturbative quantum field theory

    NASA Astrophysics Data System (ADS)

    Blokland, Ian Richard

    This thesis deals with high-precision calculations in perturbative quantum field theory. In conjunction with detailed experimental measurements, perturbative quantum field theory provides the quantitative framework with which much of modern particle physics is understood. The results of three new theoretical calculations are presented. The first is a definitive resolution of a recent controversy involving the interaction of a muon with a magnetic field. Specifically, the light-by-light scattering contribution to the anomalous magnetic moment of the muon is shown to be of positive sign, thereby decreasing the discrepancy between theory and experiment. Despite this adjustment to the theoretical prediction, the remaining discrepancy might be a subtle signature of new kinds of particles. The second calculation involves the energy levels of a bound state formed from two charged particles of arbitrary masses. By employing recently developed mass expansion techniques, new classes of solutions are obtained for problems in a field of particle physics with a very rich history. The third calculation provides an improved prediction for the decay of a top quark. In order to obtain this result, a large class of multiloop integrals has been solved for the first time. Top quark decay is just one member of a family of interesting physical processes to which these new results apply. Since specialized calculational techniques are essential ingredients in all three calculations, they are motivated and explained carefully in this thesis. These techniques, once automated with symbolic computational software, have recently opened avenues of solution to a wide variety of important problems in particle physics.

  5. Quantum tunneling dynamics using hydrodynamic trajectories

    NASA Astrophysics Data System (ADS)

    Bittner, Eric R.

    2000-06-01

    In this paper we compute quantum trajectories arising from Bohm's causal description of quantum mechanics. Our computational methodology is based upon a finite-element moving least-squares method (MWLS) presented recently by Wyatt and co-workers [Lopreore and Wyatt, Phys. Rev. Lett. 82, 5190 (1999)]. This method treats the "particles" in the quantum Hamilton-Jacobi equation as Lagrangian fluid elements that carry the phase, S, and density, ρ, required to reconstruct the quantum wave function. Here, we compare results obtained via the MWLS procedure to exact results obtained either analytically or by numerical solution of the time-dependent Schrödinger equation. Two systems are considered: first, dynamics in a harmonic well and second, tunneling dynamics in a double well potential. In the case of tunneling in the double well potential, the quantum potential acts to lower the barrier, separating the right- and left-hand sides of the well, permitting trajectories to pass from one side to another. However, as probability density passes from one side to the other, the effective barrier begins to rise and eventually will segregate trajectories in one side from the other. We note that the MWLS trajectories exhibited long time stability in the purely harmonic cases. However, this stability was not evident in the barrier crossing dynamics. Comparisons to exact trajectories obtained via wave packet calculations indicate that the MWLS trajectories tend to underestimate the effects of constructive and destructive interference effects.

  6. Quantum Monte Carlo calculations on positronium compounds

    NASA Astrophysics Data System (ADS)

    Jiang, Nan

    The stability of compounds containing one or more positrons in addition to electrons and nuclei has been the focus of extensive scientific investigations. Interest in these compounds stems from the important role they play in the process of positron annihilation, which has become a useful technique in material science studies. Knowledge of these compounds comes mostly from calculations which are presently less difficult than laboratory experiments. Owing to the small binding energies of these compounds, quantum chemistry methods beyond the molecular orbital approximation must be used. Among them, the quantum Monte Carlo (QMC) method is most appealing because it is easy to implement, gives exact results within the fixed nodes approximation, and makes good use of existing approximate wavefunctions. Applying QMC to small systems like PsH for binding energy calculation is straightforward. To apply it to systems with heavier atoms, to systems for which the center-of-mass motion needs to be separated, and to calculate annihilation rates, special techniques must be developed. In this project a detailed study and several advancements to the QMC method are carried out. Positronium compounds PsH, Ps2, PsO, and Ps2O are studied with algorithms we developed. Results for PsH and Ps2 agree with the best accepted to date. Results for PsO confirm the stability of this compound, and are in fair agreement with an earlier calculation. Results for Ps2O establish the stability of this compound and give an approximate annihilation rate for the first time. Discussions will include an introduction to QMC methods, an in-depth discussion on the QMC formalism, presentation of new algorithms developed in this study, and procedures and results of QMC calculations on the above mentioned positronium compounds.

  7. Collected Calculations in Quantum Gravity and QED

    NASA Astrophysics Data System (ADS)

    Sawhill, Bruce Kean

    In the first part of this thesis, I present a calculation of the helicity amplitudes of electron-positron double bremsstrahlung in the massless limit. Using a representation for free photon polarizations developed by a group of European physicists, helicity amplitudes for double bremsstrahlung in the massless limit are calculated for all possible combinations of helicities in the two incoming and four outgoing particle states. The calculation is made possible by the vast simplification which occurs at the amplitude level because of the gauge cancellations caused by expressing the photon polarizations in terms of the fermion momenta to which they are attached. The results of the calculation are discussed in terms of possible use as a polarization monitor for future generations of colliding beam machines in which the beams could be polarized. It is found that, although the total cross-section is easily measured experimentally, the polarization asymmetry is very difficult to measure unless the flux is very high. The possibility of using double bremsstrahlung as a means of analyzing the zed-zero is discussed. The applications for this purpose are very promising, as the shape and amplitude of the cross-section are very dependent on the chiral structure of the mediating particle. In the second part of this work, I present a calculation of the cosmological constant to two loops in matterless quantum gravity. A quantization method originally developed by 't Hooft and Veltman and later modified by M. Mueller is used. This is the standard path integral formulation of gravity modified such that it takes into account the dependence of the action functional on the fluctuating metric, an effect which is normally discarded because dimensional regularization nullifies its contributions. The purpose of the calculation was to explore more fully an intriguing result found by Mark Mueller while performing the same calculation to one-loop order; namely, the quantum corrections to the

  8. Quantum mechanical calculations to chemical accuracy

    NASA Technical Reports Server (NTRS)

    Bauschlicher, Charles W., Jr.; Langhoff, Stephen R.

    1991-01-01

    The accuracy of current molecular-structure calculations is illustrated with examples of quantum mechanical solutions for chemical problems. Two approaches are considered: (1) the coupled-cluster singles and doubles (CCSD) with a perturbational estimate of the contribution of connected triple excitations, or CCDS(T); and (2) the multireference configuration-interaction (MRCI) approach to the correlation problem. The MRCI approach gains greater applicability by means of size-extensive modifications such as the averaged-coupled pair functional approach. The examples of solutions to chemical problems include those for C-H bond energies, the vibrational frequencies of O3, identifying the ground state of Al2 and Si2, and the Lewis-Rayleigh afterglow and the Hermann IR system of N2. Accurate molecular-wave functions can be derived from a combination of basis-set saturation studies and full configuration-interaction calculations.

  9. Linear Scaling Quantum Monte Carlo Calculations

    NASA Astrophysics Data System (ADS)

    Williamson, Andrew

    2002-03-01

    New developments to the quantum Monte Carlo approach are presented that improve the scaling of the time required to calculate the total energy of a configuration of electronic coordinates from N^3 to nearly linear[1]. The first factor of N is achieved by applying a unitary transform to the set of single particle orbitals used to construct the Slater determinant, creating a set of maximally localized Wannier orbitals. These localized functions are then truncated beyond a given cutoff radius to introduce sparsity into the Slater determinant. The second factor of N is achieved by evaluating the maximally localized Wannier orbitals on a cubic spline grid, which removes the size dependence of the basis set (e.g. plane waves, Gaussians) typically used to expand the orbitals. Application of this method to the calculation of the binding energy of carbon fullerenes and silicon nanostructures will be presented. An extension of the approach to deal with excited states of systems will also be presented in the context of the calculation of the excitonic gap of a variety of systems. This work was performed under the auspices of the U.S. Dept. of Energy at the University of California/LLNL under contract no. W-7405-Eng-48. [1] A.J. Williamson, R.Q. Hood and J.C. Grossman, Phys. Rev. Lett. 87 246406 (2001)

  10. Quantum Monte Carlo calculations of light nuclei.

    SciTech Connect

    Pieper, S. C.; Physics

    2008-01-01

    Variational Monte Carlo and Green's function Monte Carlo are powerful tools for cal- culations of properties of light nuclei using realistic two-nucleon (NN) and three-nucleon (NNN) potentials. Recently the GFMC method has been extended to multiple states with the same quantum numbers. The combination of the Argonne v18 two-nucleon and Illinois-2 three-nucleon potentials gives a good prediction of many energies of nuclei up to 12 C. A number of other recent results are presented: comparison of binding energies with those obtained by the no-core shell model; the incompatibility of modern nuclear Hamiltonians with a bound tetra-neutron; difficulties in computing RMS radii of very weakly bound nuclei, such as 6He; center-of-mass effects on spectroscopic factors; and the possible use of an artificial external well in calculations of neutron-rich isotopes.

  11. Quantum Monte Carlo calculations for carbon nanotubes

    NASA Astrophysics Data System (ADS)

    Luu, Thomas; Lähde, Timo A.

    2016-04-01

    We show how lattice quantum Monte Carlo can be applied to the electronic properties of carbon nanotubes in the presence of strong electron-electron correlations. We employ the path-integral formalism and use methods developed within the lattice QCD community for our numerical work. Our lattice Hamiltonian is closely related to the hexagonal Hubbard model augmented by a long-range electron-electron interaction. We apply our method to the single-quasiparticle spectrum of the (3,3) armchair nanotube configuration, and consider the effects of strong electron-electron correlations. Our approach is equally applicable to other nanotubes, as well as to other carbon nanostructures. We benchmark our Monte Carlo calculations against the two- and four-site Hubbard models, where a direct numerical solution is feasible.

  12. Stochastic Quantum Gas Dynamics

    NASA Astrophysics Data System (ADS)

    Proukakis, Nick P.; Cockburn, Stuart P.

    2010-03-01

    We study the dynamics of weakly-interacting finite temperature Bose gases via the Stochastic Gross-Pitaevskii equation (SGPE). As a first step, we demonstrate [jointly with A. Negretti (Ulm, Germany) and C. Henkel (Potsdam, Germany)] that the SGPE provides a significantly better method for generating an equilibrium state than the number-conserving Bogoliubov method (except for low temperatures and small atom numbers). We then study [jointly with H. Nistazakis and D.J. Frantzeskakis (University of Athens, Greece), P.G.Kevrekidis (University of Massachusetts) and T.P. Horikis (University of Ioannina, Greece)] the dynamics of dark solitons in elongated finite temperature condensates. We demonstrate numerical shot-to-shot variations in soliton trajectories (S.P. Cockburn et al., arXiv:0909.1660.), finding individual long-lived trajectories as in experiments. In our simulations, these variations arise from fluctuations in the phase and density of the underlying medium. We provide a detailed statistical analysis, proposing regimes for the controlled experimental demonstration of this effect; we also discuss the extent to which simpler models can be used to mimic the features of ensemble-averaged stochastic trajectories.

  13. Excited state proton transfer dynamics of thioacetamide in S2(ππ*) state: resonance Raman spectroscopic and quantum mechanical calculations study.

    PubMed

    Chen, Xiao; Zhao, Yanying; Zhang, Haibo; Xue, Jiadan; Zheng, Xuming

    2015-02-01

    The photophysics and photochemistry of thioacetamide (CH3CSNH2) after excitation to the S2 electronic state were investigated by using resonance Raman spectroscopy in conjunction with the complete active space self-consistent field (CASSCF) method and density functional theory (DFT) calculations. The A-band resonance Raman spectra in acetonitrile, methanol, and water were obtained at 299.1, 282.4, 266.0, 252.7, and 245.9 nm excitation wavelengths to probe the structural dynamics of thioacetamide in the S2 state. CASSCF calculations were done to determine the transition energies and structures of the lower-lying excited states, the conical intersection points CI(S2/S1) and CI(S1/S0), and intersystem crossing points. The structural dynamics of thioacetamide in the S2 state was revealed to be along eight Franck-Condon active vibrational modes ν15, ν11, ν14, ν10, ν8, ν12, ν18, and ν19, mostly in the CC/CS/CN stretches and the CNH8,9/CCH5,6,7/CCN/CCS in-plane bends as indicated by the corresponding normal mode descriptions. The S2 → S1 decay process via the S2/S1 conical intersection point as the major channel were excluded. The thione-thiol photoisomerization reaction mechanism of thioacetamide via the S2,FC → S'1,min excited state proton transfer (ESPT) reaction channel was proposed. PMID:25559740

  14. Dynamics of propagating surface plasmon induced photon emission from quantum dots: quantum history approach

    NASA Astrophysics Data System (ADS)

    Srisangyingcharoen, P.; Klinkla, R.; Boonchui, S.

    2015-11-01

    The quantum history approach is applied to investigate the first-photon emission of a quantum dot induced by propagating surface plasmons. The dynamics of the emission is described through the partitioning dynamics of a quantum system. The extended probability distribution which correspond to the photon emission rate is directly calculated. In the case that the Markov's approximation is satisfied, the well known double decay character of the first-photon emission is obtained accompanying with the analytic expression of decay amplitudes which has never been derived before. This is a merit of our approach which allows us to analytically investigate this interacting quantum system and goes beyond the master equation approach.

  15. Quantum effects in unimolecular reaction dynamics

    SciTech Connect

    Gezelter, J.D.

    1995-12-01

    This work is primarily concerned with the development of models for the quantum dynamics of unimolecular isomerization and photodissociation reactions. We apply the rigorous quantum methodology of a Discrete Variable Representation (DVR) with Absorbing Boundary Conditions (ABC) to these models in an attempt to explain some very surprising results from a series of experiments on vibrationally excited ketene. Within the framework of these models, we are able to identify the experimental signatures of tunneling and dynamical resonances in the energy dependence of the rate of ketene isomerization. Additionally, we investigate the step-like features in the energy dependence of the rate of dissociation of triplet ketene to form {sup 3}B{sub 1} CH{sub 2} + {sup 1}{sigma}{sup +} CO that have been observed experimentally. These calculations provide a link between ab initio calculations of the potential energy surfaces and the experimentally observed dynamics on these surfaces. Additionally, we develop an approximate model for the partitioning of energy in the products of photodissociation reactions of large molecules with appreciable barriers to recombination. In simple bond cleavage reactions like CH{sub 3}COCl {yields} CH{sub 3}CO + Cl, the model does considerably better than other impulsive and statistical models in predicting the energy distribution in the products. We also investigate ways of correcting classical mechanics to include the important quantum mechanical aspects of zero-point energy. The method we investigate is found to introduce a number of undesirable dynamical artifacts including a reduction in the above-threshold rates for simple reactions, and a strong mixing of the chaotic and regular energy domains for some model problems. We conclude by discussing some of the directions for future research in the field of theoretical chemical dynamics.

  16. New methods for quantum mechanical reaction dynamics

    SciTech Connect

    Thompson, W.H. |

    1996-12-01

    Quantum mechanical methods are developed to describe the dynamics of bimolecular chemical reactions. We focus on developing approaches for directly calculating the desired quantity of interest. Methods for the calculation of single matrix elements of the scattering matrix (S-matrix) and initial state-selected reaction probabilities are presented. This is accomplished by the use of absorbing boundary conditions (ABC) to obtain a localized (L{sup 2}) representation of the outgoing wave scattering Green`s function. This approach enables the efficient calculation of only a single column of the S-matrix with a proportionate savings in effort over the calculation of the entire S-matrix. Applying this method to the calculation of the initial (or final) state-selected reaction probability, a more averaged quantity, requires even less effort than the state-to-state S-matrix elements. It is shown how the same representation of the Green`s function can be effectively applied to the calculation of negative ion photodetachment intensities. Photodetachment spectroscopy of the anion ABC{sup -} can be a very useful method for obtaining detailed information about the neutral ABC potential energy surface, particularly if the ABC{sup -} geometry is similar to the transition state of the neutral ABC. Total and arrangement-selected photodetachment spectra are calculated for the H{sub 3}O{sup -} system, providing information about the potential energy surface for the OH + H{sub 2} reaction when compared with experimental results. Finally, we present methods for the direct calculation of the thermal rate constant from the flux-position and flux-flux correlation functions. The spirit of transition state theory is invoked by concentrating on the short time dynamics in the area around the transition state that determine reactivity. These methods are made efficient by evaluating the required quantum mechanical trace in the basis of eigenstates of the Boltzmannized flux operator.

  17. Radiation from quantum weakly dynamical horizons in loop quantum gravity.

    PubMed

    Pranzetti, Daniele

    2012-07-01

    We provide a statistical mechanical analysis of quantum horizons near equilibrium in the grand canonical ensemble. By matching the description of the nonequilibrium phase in terms of weakly dynamical horizons with a local statistical framework, we implement loop quantum gravity dynamics near the boundary. The resulting radiation process provides a quantum gravity description of the horizon evaporation. For large black holes, the spectrum we derive presents a discrete structure which could be potentially observable. PMID:23031096

  18. Quantum dynamics in dual spaces

    SciTech Connect

    Sudarshan, E.C.G.

    1993-12-31

    Quantum mechanics gives us information about spectra of dynamical variables and transition rates including scattering cross sections. They can be exhibited as spectral information in analytically continued spaces and their duals. Quantum mechanics formulated in these generalized spaces is used to study scattering and time evolution. It is shown that the usual asymptotic condition is inadequate to deal with scattering of composite or unstable particles. Scattering theory needs amendment when the interacting system is not isospectral with the free Hamiltonian, and the amendment is formulated. Perturbation theory in generalized spaces is developed and used to study the deletion and augmentation of the spectrum of the Hamiltonian. A complete set of algebraically independent constants for an interacting system is obtained. The question of the breaking of time symmetry is discussed.

  19. Non-Markovian dynamics of quantum discord

    SciTech Connect

    Fanchini, F. F.; Caldeira, A. O.; Werlang, T.; Brasil, C. A.; Arruda, L. G. E.

    2010-05-15

    We evaluate the quantum discord dynamics of two qubits in independent and common non-Markovian environments. We compare the dynamics of entanglement with that of quantum discord. For independent reservoirs the quantum discord vanishes only at discrete instants whereas the entanglement can disappear during a finite time interval. For a common reservoir, quantum discord and entanglement can behave very differently with sudden birth of the former but not of the latter. Furthermore, in this case the quantum discord dynamics presents sudden changes in the derivative of its time evolution which is evidenced by the presence of kinks in its behavior at discrete instants of time.

  20. Ergodicity and mixing in quantum dynamics.

    PubMed

    Zhang, Dongliang; Quan, H T; Wu, Biao

    2016-08-01

    After a brief historical review of ergodicity and mixing in dynamics, particularly in quantum dynamics, we introduce definitions of quantum ergodicity and mixing using the structure of the system's energy levels and spacings. Our definitions are consistent with the usual understanding of ergodicity and mixing. Two parameters concerning the degeneracy in energy levels and spacings are introduced. They are computed for right triangular billiards and the results indicate a very close relation between quantum ergodicity (mixing) and quantum chaos. At the end, we argue that, besides ergodicity and mixing, there may exist a third class of quantum dynamics which is characterized by a maximized entropy. PMID:27627289

  1. Stochastic description of quantum Brownian dynamics

    NASA Astrophysics Data System (ADS)

    Yan, Yun-An; Shao, Jiushu

    2016-08-01

    Classical Brownian motion has well been investigated since the pioneering work of Einstein, which inspired mathematicians to lay the theoretical foundation of stochastic processes. A stochastic formulation for quantum dynamics of dissipative systems described by the system-plus-bath model has been developed and found many applications in chemical dynamics, spectroscopy, quantum transport, and other fields. This article provides a tutorial review of the stochastic formulation for quantum dissipative dynamics. The key idea is to decouple the interaction between the system and the bath by virtue of the Hubbard-Stratonovich transformation or Itô calculus so that the system and the bath are not directly entangled during evolution, rather they are correlated due to the complex white noises introduced. The influence of the bath on the system is thereby defined by an induced stochastic field, which leads to the stochastic Liouville equation for the system. The exact reduced density matrix can be calculated as the stochastic average in the presence of bath-induced fields. In general, the plain implementation of the stochastic formulation is only useful for short-time dynamics, but not efficient for long-time dynamics as the statistical errors go very fast. For linear and other specific systems, the stochastic Liouville equation is a good starting point to derive the master equation. For general systems with decomposable bath-induced processes, the hierarchical approach in the form of a set of deterministic equations of motion is derived based on the stochastic formulation and provides an effective means for simulating the dissipative dynamics. A combination of the stochastic simulation and the hierarchical approach is suggested to solve the zero-temperature dynamics of the spin-boson model. This scheme correctly describes the coherent-incoherent transition (Toulouse limit) at moderate dissipation and predicts a rate dynamics in the overdamped regime. Challenging problems

  2. Classical dynamics of quantum entanglement.

    PubMed

    Casati, Giulio; Guarneri, Italo; Reslen, Jose

    2012-03-01

    We analyze numerically the dynamical generation of quantum entanglement in a system of two interacting particles, started in a coherent separable state, for decreasing values of ℏ. As ℏ→0 the entanglement entropy, computed at any finite time, converges to a finite nonzero value. The limit law that rules the time dependence of entropy is well reproduced by purely classical computations. Its general features can be explained by simple classical arguments, which expose the different ways entanglement is generated in systems that are classically chaotic or regular. PMID:22587162

  3. Cold and ultracold dynamics of the barrierless D{sup +} + H{sub 2} reaction: Quantum reactive calculations for ∼R{sup −4} long range interaction potentials

    SciTech Connect

    Lara, Manuel; Jambrina, P. G.; Aoiz, F. J.; Launay, J.-M.

    2015-11-28

    Quantum reactive and elastic cross sections and rate coefficients have been calculated for D{sup +} + H{sub 2} (v = 0, j = 0) collisions in the energy range from 10{sup −8} K (deep ultracold regime), where only one partial wave is open, to 150 K (Langevin regime) where many of them contribute. In systems involving ions, the ∼R{sup −4} behavior extends the interaction up to extremely long distances, requiring a special treatment. To this purpose, we have used a modified version of the hyperspherical quantum reactive scattering method, which allows the propagations up to distances of 10{sup 5} a{sub 0} needed to converge the elastic cross sections. Interpolation procedures are also proposed which may reduce the cost of exact dynamical calculations at such low energies. Calculations have been carried out on the PES by Velilla et al. [J. Chem. Phys. 129, 084307 (2008)] which accurately reproduces the long range interactions. Results on its prequel, the PES by Aguado et al. [J. Chem. Phys. 112, 1240 (2000)], are also shown in order to emphasize the significance of the inclusion of the long range interactions. The calculated reaction rate coefficient changes less than one order of magnitude in a collision energy range of ten orders of magnitude, and it is found in very good agreement with the available experimental data in the region where they exist (10-100 K). State-to-state reaction probabilities are also provided which show that for each partial wave, the distribution of HD final states remains essentially constant below 1 K.

  4. Time-Reversal Test for Stochastic Quantum Dynamics

    NASA Astrophysics Data System (ADS)

    Dowling, Mark R.; Drummond, Peter D.; Davis, Matthew J.; Deuar, Piotr

    2005-04-01

    The calculation of quantum dynamics is currently a central issue in theoretical physics, with diverse applications ranging from ultracold atomic Bose-Einstein condensates to condensed matter, biology, and even astrophysics. Here we demonstrate a conceptually simple method of determining the regime of validity of stochastic simulations of unitary quantum dynamics by employing a time-reversal test. We apply this test to a simulation of the evolution of a quantum anharmonic oscillator with up to 6.022×1023 (Avogadro’s number) of particles. This system is realizable as a Bose-Einstein condensate in an optical lattice, for which the time-reversal procedure could be implemented experimentally.

  5. Lindblad dynamics of a quantum spherical spin

    NASA Astrophysics Data System (ADS)

    Wald, Sascha; Henkel, Malte

    2016-03-01

    The coherent quantum dynamics of a single bosonic spin variable, subject to a constraint derived from the quantum spherical model of a ferromagnet, and coupled to an external heat bath, is studied through the Lindblad equation for the reduced density matrix. Closed systems of equations of motion for several quantum observables are derived and solved exactly. The relationship to the single-mode Dicke model from quantum optics is discussed. The analysis of the interplay of the quantum fluctuation and the dissipation and their influence on the relaxation of the time-dependent magnetisation leads to the distinction of qualitatively different regimes of weak and strong quantum couplings. Considering the model’s behaviour in an external field as a simple mean-field approximation of the dynamics of a quantum spherical ferromagnet, the magnetic phase diagram appears to be re-entrant and presents a quantum analogue of well-established classical examples of fluctuation-induced order.

  6. Quantum Geometry and Quantum Dynamics at the Planck Scale

    SciTech Connect

    Bojowald, Martin

    2009-12-15

    Canonical quantum gravity provides insights into the quantum dynamics as well as quantum geometry of space-time by its implications for constraints. Loop quantum gravity in particular requires specific corrections due to its quantization procedure, which also results in a discrete picture of space. The corresponding changes compared to the classical behavior can most easily be analyzed in isotropic models, but perturbations around them are more involved. For one type of corrections, consistent equations have been found which shed light on the underlying space-time structure at the Planck scale: not just quantum dynamics but also the concept of space-time manifolds changes in quantum gravity. Effective line elements provide indications for possible relationships to other frameworks, such as non-commutative geometry.

  7. Quantum emitters dynamically coupled to a quantum field

    SciTech Connect

    Acevedo, O. L.; Quiroga, L.; Rodríguez, F. J.; Johnson, N. F.

    2013-12-04

    We study theoretically the dynamical response of a set of solid-state quantum emitters arbitrarily coupled to a single-mode microcavity system. Ramping the matter-field coupling strength in round trips, we quantify the hysteresis or irreversible quantum dynamics. The matter-field system is modeled as a finite-size Dicke model which has previously been used to describe equilibrium (including quantum phase transition) properties of systems such as quantum dots in a microcavity. Here we extend this model to address non-equilibrium situations. Analyzing the system’s quantum fidelity, we find that the near-adiabatic regime exhibits the richest phenomena, with a strong asymmetry in the internal collective dynamics depending on which phase is chosen as the starting point. We also explore signatures of the crossing of the critical points on the radiation subsystem by monitoring its Wigner function; then, the subsystem can exhibit the emergence of non-classicality and complexity.

  8. Dynamical symmetries in Kondo tunneling through complex quantum dots.

    PubMed

    Kuzmenko, T; Kikoin, K; Avishai, Y

    2002-10-01

    Kondo tunneling reveals hidden SO(n) dynamical symmetries of evenly occupied quantum dots. As is exemplified for an experimentally realizable triple quantum dot in parallel geometry, the possible values n=3,4,5,7 can be easily tuned by gate voltages. Following construction of the corresponding o(n) algebras, scaling equations are derived and Kondo temperatures are calculated. The symmetry group for a magnetic field induced anisotropic Kondo tunneling is SU(2) or SO(4). PMID:12366008

  9. Quantum dynamics of fast chemical reactions

    SciTech Connect

    Light, J.C.

    1993-12-01

    The aims of this research are to explore, develop, and apply theoretical methods for the evaluation of the dynamics of gas phase collision processes, primarily chemical reactions. The primary theoretical tools developed for this work have been quantum scattering theory, both in time dependent and time independent forms. Over the past several years, the authors have developed and applied methods for the direct quantum evaluation of thermal rate constants, applying these to the evaluation of the hydrogen isotopic exchange reactions, applied wave packet propagation techniques to the dissociation of Rydberg H{sub 3}, incorporated optical potentials into the evaluation of thermal rate constants, evaluated the use of optical potentials for state-to-state reaction probability evaluations, and, most recently, have developed quantum approaches for electronically non-adiabatic reactions which may be applied to simplify calculations of reactive, but electronically adiabatic systems. Evaluation of the thermal rate constants and the dissociation of H{sub 3} were reported last year, and have now been published.

  10. Hamiltonian quantum dynamics with separability constraints

    NASA Astrophysics Data System (ADS)

    Burić, Nikola

    2008-01-01

    Schroedinger equation on a Hilbert space H, represents a linear Hamiltonian dynamical system on the space of quantum pure states, the projective Hilbert space PH. Separable states of a bipartite quantum system form a special submanifold of PH. We analyze the Hamiltonian dynamics that corresponds to the quantum system constrained on the manifold of separable states, using as an important example the system of two interacting qubits. The constraints introduce nonlinearities which render the dynamics nontrivial. We show that the qualitative properties of the constrained dynamics clearly manifest the symmetry of the qubits system. In particular, if the quantum Hamilton's operator has not enough symmetry, the constrained dynamics is nonintegrable, and displays the typical features of a Hamiltonian dynamical system with mixed phase space. Possible physical realizations of the separability constraints are discussed.

  11. Classical versus quantum errors in quantum computation of dynamical systems.

    PubMed

    Rossini, Davide; Benenti, Giuliano; Casati, Giulio

    2004-11-01

    We analyze the stability of a quantum algorithm simulating the quantum dynamics of a system with different regimes, ranging from global chaos to integrability. We compare, in these different regimes, the behavior of the fidelity of quantum motion when the system's parameters are perturbed or when there are unitary errors in the quantum gates implementing the quantum algorithm. While the first kind of errors has a classical limit, the second one has no classical analog. It is shown that, whereas in the first case ("classical errors") the decay of fidelity is very sensitive to the dynamical regime, in the second case ("quantum errors") it is almost independent of the dynamical behavior of the simulated system. Therefore, the rich variety of behaviors found in the study of the stability of quantum motion under "classical" perturbations has no correspondence in the fidelity of quantum computation under its natural perturbations. In particular, in this latter case it is not possible to recover the semiclassical regime in which the fidelity decays with a rate given by the classical Lyapunov exponent. PMID:15600737

  12. Dynamics of a Quantum Phase Transition

    SciTech Connect

    Zurek, Wojciech H.; Dorner, Uwe; Zoller, Peter

    2005-09-02

    We present two approaches to the dynamics of a quench-induced phase transition in the quantum Ising model. One follows the standard treatment of thermodynamic second order phase transitions but applies it to the quantum phase transitions. The other approach is quantum, and uses Landau-Zener formula for transition probabilities in avoided level crossings. We show that predictions of the two approaches of how the density of defects scales with the quench rate are compatible, and discuss the ensuing insights into the dynamics of quantum phase transitions.

  13. Mapping quantum state dynamics in spontaneous emission.

    PubMed

    Naghiloo, M; Foroozani, N; Tan, D; Jadbabaie, A; Murch, K W

    2016-01-01

    The evolution of a quantum state undergoing radiative decay depends on how its emission is detected. If the emission is detected in the form of energy quanta, the evolution is characterized by a quantum jump to a lower energy state. In contrast, detection of the wave nature of the emitted radiation leads to different dynamics. Here, we investigate the diffusive dynamics of a superconducting artificial atom under continuous homodyne detection of its spontaneous emission. Using quantum state tomography, we characterize the correlation between the detected homodyne signal and the emitter's state, and map out the conditional back-action of homodyne measurement. By tracking the diffusive quantum trajectories of the state as it decays, we characterize selective stochastic excitation induced by the choice of measurement basis. Our results demonstrate dramatic differences from the quantum jump evolution associated with photodetection and highlight how continuous field detection can be harnessed to control quantum evolution. PMID:27167893

  14. Mapping quantum state dynamics in spontaneous emission

    NASA Astrophysics Data System (ADS)

    Naghiloo, M.; Foroozani, N.; Tan, D.; Jadbabaie, A.; Murch, K. W.

    2016-05-01

    The evolution of a quantum state undergoing radiative decay depends on how its emission is detected. If the emission is detected in the form of energy quanta, the evolution is characterized by a quantum jump to a lower energy state. In contrast, detection of the wave nature of the emitted radiation leads to different dynamics. Here, we investigate the diffusive dynamics of a superconducting artificial atom under continuous homodyne detection of its spontaneous emission. Using quantum state tomography, we characterize the correlation between the detected homodyne signal and the emitter's state, and map out the conditional back-action of homodyne measurement. By tracking the diffusive quantum trajectories of the state as it decays, we characterize selective stochastic excitation induced by the choice of measurement basis. Our results demonstrate dramatic differences from the quantum jump evolution associated with photodetection and highlight how continuous field detection can be harnessed to control quantum evolution.

  15. Mapping quantum state dynamics in spontaneous emission

    PubMed Central

    Naghiloo, M.; Foroozani, N.; Tan, D.; Jadbabaie, A.; Murch, K. W.

    2016-01-01

    The evolution of a quantum state undergoing radiative decay depends on how its emission is detected. If the emission is detected in the form of energy quanta, the evolution is characterized by a quantum jump to a lower energy state. In contrast, detection of the wave nature of the emitted radiation leads to different dynamics. Here, we investigate the diffusive dynamics of a superconducting artificial atom under continuous homodyne detection of its spontaneous emission. Using quantum state tomography, we characterize the correlation between the detected homodyne signal and the emitter's state, and map out the conditional back-action of homodyne measurement. By tracking the diffusive quantum trajectories of the state as it decays, we characterize selective stochastic excitation induced by the choice of measurement basis. Our results demonstrate dramatic differences from the quantum jump evolution associated with photodetection and highlight how continuous field detection can be harnessed to control quantum evolution. PMID:27167893

  16. Can the ring polymer molecular dynamics method be interpreted as real time quantum dynamics?

    SciTech Connect

    Jang, Seogjoo; Sinitskiy, Anton V.; Voth, Gregory A.

    2014-04-21

    The ring polymer molecular dynamics (RPMD) method has gained popularity in recent years as a simple approximation for calculating real time quantum correlation functions in condensed media. However, the extent to which RPMD captures real dynamical quantum effects and why it fails under certain situations have not been clearly understood. Addressing this issue has been difficult in the absence of a genuine justification for the RPMD algorithm starting from the quantum Liouville equation. To this end, a new and exact path integral formalism for the calculation of real time quantum correlation functions is presented in this work, which can serve as a rigorous foundation for the analysis of the RPMD method as well as providing an alternative derivation of the well established centroid molecular dynamics method. The new formalism utilizes the cyclic symmetry of the imaginary time path integral in the most general sense and enables the expression of Kubo-transformed quantum time correlation functions as that of physical observables pre-averaged over the imaginary time path. Upon filtering with a centroid constraint function, the formulation results in the centroid dynamics formalism. Upon filtering with the position representation of the imaginary time path integral, we obtain an exact quantum dynamics formalism involving the same variables as the RPMD method. The analysis of the RPMD approximation based on this approach clarifies that an explicit quantum dynamical justification does not exist for the use of the ring polymer harmonic potential term (imaginary time kinetic energy) as implemented in the RPMD method. It is analyzed why this can cause substantial errors in nonlinear correlation functions of harmonic oscillators. Such errors can be significant for general correlation functions of anharmonic systems. We also demonstrate that the short time accuracy of the exact path integral limit of RPMD is of lower order than those for finite discretization of path. The

  17. Quantum Molecular Dynamics Simulations of Nanotube Tip Assisted Reactions

    NASA Technical Reports Server (NTRS)

    Menon, Madhu

    1998-01-01

    In this report we detail the development and application of an efficient quantum molecular dynamics computational algorithm and its application to the nanotube-tip assisted reactions on silicon and diamond surfaces. The calculations shed interesting insights into the microscopic picture of tip surface interactions.

  18. Quantum Dynamics Simulations for Modeling Experimental Pump-Probe Measurements

    NASA Astrophysics Data System (ADS)

    Pearson, Brett; Nayyar, Sahil; Liss, Kyle; Weinacht, Thomas

    2016-05-01

    Time-resolved studies of quantum dynamics have benefited greatly from developments in ultrafast table-top and free electron lasers. Advances in computer software and hardware have lowered the barrier for performing calculations such that relatively simple simulations allow for direct comparison with experimental results. We describe here a set of quantum dynamics calculations in low-dimensional molecular systems. The calculations incorporate coupled electronic-nuclear dynamics, including two interactions with an applied field and nuclear wave packet propagation. The simulations were written and carried out by undergraduates as part of a senior research project, with the specific goal of allowing for detailed interpretation of experimental pump-probe data (in additional to the pedagogical value).

  19. Quantum Dynamics with Gaussian Bases Defined by the Quantum Trajectories.

    PubMed

    Gu, Bing; Garashchuk, Sophya

    2016-05-19

    Development of a general approach to construction of efficient high-dimensional bases is an outstanding challenge in quantum dynamics describing large amplitude motion of molecules and fragments. A number of approaches, proposed over the years, utilize Gaussian bases whose parameters are somehow-usually by propagating classical trajectories or by solving coupled variational equations-tailored to the shape of a wave function evolving in time. In this paper we define the time-dependent Gaussian bases through an ensemble of quantum or Bohmian trajectories, known to provide a very compact representation of a wave function due to conservation of the probability density associated with each trajectory. Though the exact numerical implementation of the quantum trajectory dynamics itself is, generally, impractical, the quantum trajectories can be obtained from the wave function expanded in a basis. The resulting trajectories are used to guide compact Gaussian bases, as illustrated on several model problems. PMID:26735750

  20. Quantum mechanical cluster calculations of critical scintillationprocesses

    SciTech Connect

    Derenzo, Stephen E.; Klintenberg, Mattias K.; Weber, Marvin J.

    2000-02-22

    This paper describes the use of commercial quantum chemistrycodes to simu-late several critical scintillation processes. The crystalis modeled as a cluster of typically 50 atoms embedded in an array oftypically 5,000 point charges designed to reproduce the electrostaticfield of the infinite crystal. The Schrodinger equation is solved for theground, ionized, and excited states of the system to determine the energyand electron wavefunction. Computational methods for the followingcritical processes are described: (1) the formation and diffusion ofrelaxed holes, (2) the formation of excitons, (3) the trapping ofelectrons and holes by activator atoms, (4) the excitation of activatoratoms, and (5) thermal quenching. Examples include hole diffusion in CsI,the exciton in CsI, the excited state of CsI:Tl, the energy barrier forthe diffusion of relaxed holes in CaF2 and PbF2, and prompt hole trappingby activator atoms in CaF2:Eu and CdS:Te leading to an ultra-fast (<50ps) scintillation risetime.

  1. Dynamical objectivity in quantum Brownian motion

    NASA Astrophysics Data System (ADS)

    Tuziemski, J.; Korbicz, J. K.

    2015-11-01

    Classical objectivity as a property of quantum states —a view proposed to explain the observer-independent character of our world from quantum theory, is an important step in bridging the quantum-classical gap. It was recently derived in terms of spectrum broadcast structures for small objects embedded in noisy photon-like environments. However, two fundamental problems have arisen: a description of objective motion and applicability to other types of environments. Here we derive an example of objective states of motion in quantum mechanics by showing the formation of dynamical spectrum broadcast structures in the celebrated, realistic model of decoherence —Quantum Brownian Motion. We do it for realistic, thermal environments and show their noise-robustness. This opens a potentially new method of studying the quantum-to-classical transition.

  2. Detailed discussions and calculations of quantum Regge calculus of Einstein-Cartan theory

    SciTech Connect

    Xue Shesheng

    2010-09-15

    This article presents detailed discussions and calculations of the recent paper 'Quantum Regge calculus of Einstein-Cartan theory' in [9]. The Euclidean space-time is discretized by a four-dimensional simplicial complex. We adopt basic tetrad and spin-connection fields to describe the simplicial complex. By introducing diffeomorphism and local Lorentz invariant holonomy fields, we construct a regularized Einstein-Cartan theory for studying the quantum dynamics of the simplicial complex and fermion fields. This regularized Einstein-Cartan action is shown to properly approach to its continuum counterpart in the continuum limit. Based on the local Lorentz invariance, we derive the dynamical equations satisfied by invariant holonomy fields. In the mean-field approximation, we show that the averaged size of 4-simplex, the element of the simplicial complex, is larger than the Planck length. This formulation provides a theoretical framework for analytical calculations and numerical simulations to study the quantum Einstein-Cartan theory.

  3. Quantum correlation dynamics in photosynthetic processes assisted by molecular vibrations

    SciTech Connect

    Giorgi, G.L.; Roncaglia, M.; Raffa, F.A.; Genovese, M.

    2015-10-15

    During the long course of evolution, nature has learnt how to exploit quantum effects. In fact, recent experiments reveal the existence of quantum processes whose coherence extends over unexpectedly long time and space ranges. In particular, photosynthetic processes in light-harvesting complexes display a typical oscillatory dynamics ascribed to quantum coherence. Here, we consider the simple model where a dimer made of two chromophores is strongly coupled with a quasi-resonant vibrational mode. We observe the occurrence of wide oscillations of genuine quantum correlations, between electronic excitations and the environment, represented by vibrational bosonic modes. Such a quantum dynamics has been unveiled through the calculation of the negativity of entanglement and the discord, indicators widely used in quantum information for quantifying the resources needed to realize quantum technologies. We also discuss the possibility of approximating additional weakly-coupled off-resonant vibrational modes, simulating the disturbances induced by the rest of the environment, by a single vibrational mode. Within this approximation, one can show that the off-resonant bath behaves like a classical source of noise.

  4. Multi-million atom electronic structure calculations for quantum dots

    NASA Astrophysics Data System (ADS)

    Usman, Muhammad

    Quantum dots grown by self-assembly process are typically constructed by 50,000 to 5,000,000 structural atoms which confine a small, countable number of extra electrons or holes in a space that is comparable in size to the electron wavelength. Under such conditions quantum dots can be interpreted as artificial atoms with the potential to be custom tailored to new functionality. In the past decade or so, these nanostructures have attracted significant experimental and theoretical attention in the field of nanoscience. The new and tunable optical and electrical properties of these artificial atoms have been proposed in a variety of different fields, for example in communication and computing systems, medical and quantum computing applications. Predictive and quantitative modeling and simulation of these structures can help to narrow down the vast design space to a range that is experimentally affordable and move this part of nanoscience to nano-Technology. Modeling of such quantum dots pose a formidable challenge to theoretical physicists because: (1) Strain originating from the lattice mismatch of the materials penetrates deep inside the buffer surrounding the quantum dots and require large scale (multi-million atom) simulations to correctly capture its effect on the electronic structure, (2) The interface roughness, the alloy randomness, and the atomistic granularity require the calculation of electronic structure at the atomistic scale. Most of the current or past theoretical calculations are based on continuum approach such as effective mass approximation or k.p modeling capturing either no or one of the above mentioned effects, thus missing some of the essential physics. The Objectives of this thesis are: (1) to model and simulate the experimental quantum dot topologies at the atomistic scale; (2) to theoretically explore the essential physics i.e. long range strain, linear and quadratic piezoelectricity, interband optical transition strengths, quantum confined

  5. Dynamics and thermodynamics in spinor quantum gases

    NASA Astrophysics Data System (ADS)

    Schmaljohann, H.; Erhard, M.; Kronjäger, J.; Sengstock, K.; Bongs, K.

    2004-12-01

    We discuss magnetism in spinor quantum gases theoretically and experimentally with emphasis on temporal dynamics of the spinor order parameter in the presence of an external magnetic field. In a simple coupled Gross Pitaevskii picture we observe a dramatic suppression of spin dynamics due to quadratic Zeeman “dephasing”. In view of an inhomogeneous density profile of the trapped condensate we present evidence of spatial variations of spin dynamics. In addition we study spinor quantum gases as a model system for thermodynamics of Bose Einstein condensation. As a particular example we present measurements on condensate magnetisation due to the interaction with a thermal bath.

  6. Dynamical Casimir effect and quantum cosmology

    NASA Astrophysics Data System (ADS)

    Brevik, I.; Milton, K. A.; Odintsov, S. D.; Osetrin, K. E.

    2000-09-01

    We apply the background field method and the effective action formalism to describe the four-dimensional dynamical Casimir effect. Our picture corresponds to the consideration of quantum cosmology for an expanding FRW universe (the boundary conditions act as a moving mirror) filled by a quantum massless GUT which is conformally invariant. We consider cases in which the static Casimir energy is attractive and repulsive. Inserting the simplest possible inertial term, we find, in the adiabatic (and semiclassical) approximation, the dynamical evolution of the scale factor and the dynamical Casimir stress analytically and numerically [for SU(2) super Yang-Mills theory]. Alternative kinetic energy terms are explored in the Appendix.

  7. Molecular dynamics calculations of nuclear stimulated desorption

    SciTech Connect

    Glikman, E.; Kelson, I. ); Doan, N.V. )

    1991-09-01

    Molecular dynamics calculations of nuclear stimulated desorption are carried out for a palladium crystal containing radioactive palladium atoms. The total desorption probability from various sites are computed, as well as the angular distribution of the desorbing atoms. The implications of the results to different experimental scenarios are discussed.

  8. Accelerating quantum instanton calculations of the kinetic isotope effects.

    PubMed

    Karandashev, Konstantin; Vaníček, Jiří

    2015-11-21

    Path integral implementation of the quantum instanton approximation currently belongs among the most accurate methods for computing quantum rate constants and kinetic isotope effects, but its use has been limited due to the rather high computational cost. Here, we demonstrate that the efficiency of quantum instanton calculations of the kinetic isotope effects can be increased by orders of magnitude by combining two approaches: The convergence to the quantum limit is accelerated by employing high-order path integral factorizations of the Boltzmann operator, while the statistical convergence is improved by implementing virial estimators for relevant quantities. After deriving several new virial estimators for the high-order factorization and evaluating the resulting increase in efficiency, using ⋅Hα + HβHγ → HαHβ + ⋅ Hγ reaction as an example, we apply the proposed method to obtain several kinetic isotope effects on CH4 + ⋅ H ⇌ ⋅ CH3 + H2 forward and backward reactions. PMID:26590524

  9. Assessing non-Markovian quantum dynamics.

    PubMed

    Wolf, M M; Eisert, J; Cubitt, T S; Cirac, J I

    2008-10-10

    We investigate what a snapshot of a quantum evolution--a quantum channel reflecting open system dynamics--reveals about the underlying continuous time evolution. Remarkably, from such a snapshot, and without imposing additional assumptions, it can be decided whether or not a channel is consistent with a time (in)dependent Markovian evolution, for which we provide computable necessary and sufficient criteria. Based on these, a computable measure of "Markovianity" is introduced. We discuss how the consistency with Markovian dynamics can be checked in quantum process tomography. The results also clarify the geometry of the set of quantum channels with respect to being solutions of time (in)dependent master equations. PMID:18999575

  10. Spectrum analysis with quantum dynamical systems

    NASA Astrophysics Data System (ADS)

    Ng, Shilin; Ang, Shan Zheng; Wheatley, Trevor A.; Yonezawa, Hidehiro; Furusawa, Akira; Huntington, Elanor H.; Tsang, Mankei

    2016-04-01

    Measuring the power spectral density of a stochastic process, such as a stochastic force or magnetic field, is a fundamental task in many sensing applications. Quantum noise is becoming a major limiting factor to such a task in future technology, especially in optomechanics for temperature, stochastic gravitational wave, and decoherence measurements. Motivated by this concern, here we prove a measurement-independent quantum limit to the accuracy of estimating the spectrum parameters of a classical stochastic process coupled to a quantum dynamical system. We demonstrate our results by analyzing the data from a continuous-optical-phase-estimation experiment and showing that the experimental performance with homodyne detection is close to the quantum limit. We further propose a spectral photon-counting method that can attain quantum-optimal performance for weak modulation and a coherent-state input, with an error scaling superior to that of homodyne detection at low signal-to-noise ratios.

  11. Simulation of Quantum-Mechanical Measurements with Programmable Pocket Calculators.

    ERIC Educational Resources Information Center

    Sauer, G.

    1979-01-01

    Described is a method for the illustration of the statistical nature of measurements in quantum physics by means of simulation with pocket calculators. The application to examples like the double-slit experiment, Mott scattering, and the demonstration of the uncertainty relation is discussed. (Author/HM)

  12. Quantum theory of dynamic nuclear polarization in quantum dots

    NASA Astrophysics Data System (ADS)

    Economou, Sophia; Barnes, Edwin

    2013-03-01

    Nuclear spins play a major role in the dynamics of spin qubits in III-V semiconductor quantum dots. Although the hyperfine interaction between nuclear and electron (or hole) spins is typically viewed as the leading source of decoherence in these qubits, understanding how to experimentally control the nuclear spin polarization can not only ameliorate this problem, but in fact turn the nuclear spins into a valuable resource for quantum computing. Beyond extending decoherence times, control of this polarization can enable universal quantum computation as shown in singlet-triplet qubits and, in addition, offers the possibility of repurposing the nuclear spins into a robust quantum memory. In, we took a first step toward taking advantage of this resource by developing a general, fully quantum theory of non-unitary electron-nuclear spin dynamics with a periodic train of delta-function pulses as the external control driving the electron spin. Here, we extend this approach to other types of controls and further expand on the predictions and physical insights that emerge from the theory.

  13. Quantum model for the price dynamics

    NASA Astrophysics Data System (ADS)

    Choustova, Olga

    2008-10-01

    We apply methods of quantum mechanics to mathematical modelling of price dynamics in a financial market. We propose to describe behavioral financial factors (e.g., expectations of traders) by using the pilot wave (Bohmian) model of quantum mechanics. Our model is a quantum-like model of the financial market, cf. with works of W. Segal, I.E. Segal, E. Haven. In this paper we study the problem of smoothness of price-trajectories in the Bohmian financial model. We show that even the smooth evolution of the financial pilot wave [psi](t,x) (representing expectations of traders) can induce jumps of prices of shares.

  14. Comment on "Dynamic quantum secret sharing"

    NASA Astrophysics Data System (ADS)

    Liao, Ci-Hong; Yang, Chun-Wei; Hwang, Tzonelish

    2013-10-01

    Hsu et al. (Quantum Inf Process 12:331-344,2013) proposed a dynamic quantum secret sharing (DQSS) protocol using the entanglement swapping of Bell states for an agent to easily join (or leave) the system. In 2013, Wang and Li (Quantum Inf Process 12(5):1991-1997, 2013) proposed a collusion attack on Hsu et al.'s DQSS protocol. Nevertheless, this study points out a new security issue on Hsu et al.'s DQSS protocol regarding to the honesty of a revoked agent. Without considering this issue, the DQSS protocol could be failed to provide secret sharing function.

  15. Origin of Dynamical Quantum Non-locality

    NASA Astrophysics Data System (ADS)

    Pachon, Cesar E.; Pachon, Leonardo A.

    2014-03-01

    Non-locality is one of the hallmarks of quantum mechanics and is responsible for paradigmatic features such as entanglement and the Aharonov-Bohm effect. Non-locality comes in two ``flavours'': a kinematic non-locality- arising from the structure of the Hilbert space- and a dynamical non-locality- arising from the quantum equations of motion-. Kinematic non-locality is unable to induce any change in the probability distributions, so that the ``action-at-a-distance'' cannot manifest. Conversely, dynamical non-locality does create explicit changes in probability, though in a ``causality-preserving'' manner. The origin of non-locality of quantum measurements and its relations to the fundamental postulates of quantum mechanics, such as the uncertainty principle, have been only recently elucidated. Here we trace the origin of dynamical non-locality to the superposition principle. This relation allows us to establish and identify how the uncertainty and the superposition principles determine the non-local character of the outcome of a quantum measurement. Being based on group theoretical and path integral formulations, our formulation admits immediate generalizations and extensions to to, e.g., quantum field theory. This work was supported by the Departamento Administrativo de Ciencia, Tecnologia e Innovacion -COLCIENCIAS- of Colombia under the grant number 111556934912.

  16. Stochastic solution to quantum dynamics

    NASA Technical Reports Server (NTRS)

    John, Sarah; Wilson, John W.

    1994-01-01

    The quantum Liouville equation in the Wigner representation is solved numerically by using Monte Carlo methods. For incremental time steps, the propagation is implemented as a classical evolution in phase space modified by a quantum correction. The correction, which is a momentum jump function, is simulated in the quasi-classical approximation via a stochastic process. The technique, which is developed and validated in two- and three- dimensional momentum space, extends an earlier one-dimensional work. Also, by developing a new algorithm, the application to bound state motion in an anharmonic quartic potential shows better agreement with exact solutions in two-dimensional phase space.

  17. Relaxation dynamics in correlated quantum dots

    SciTech Connect

    Andergassen, S.; Schuricht, D.; Pletyukhov, M.; Schoeller, H.

    2014-12-04

    We study quantum many-body effects on the real-time evolution of the current through quantum dots. By using a non-equilibrium renormalization group approach, we provide analytic results for the relaxation dynamics into the stationary state and identify the microscopic cutoff scales that determine the transport rates. We find rich non-equilibrium physics induced by the interplay of the different energy scales. While the short-time limit is governed by universal dynamics, the long-time behavior features characteristic oscillations as well as an interplay of exponential and power-law decay.

  18. Bias in Dynamic Monte Carlo Alpha Calculations

    SciTech Connect

    Sweezy, Jeremy Ed; Nolen, Steven Douglas; Adams, Terry R.; Trahan, Travis John

    2015-02-06

    A 1/N bias in the estimate of the neutron time-constant (commonly denoted as α) has been seen in dynamic neutronic calculations performed with MCATK. In this paper we show that the bias is most likely caused by taking the logarithm of a stochastic quantity. We also investigate the known bias due to the particle population control method used in MCATK. We conclude that this bias due to the particle population control method is negligible compared to other sources of bias.

  19. Efficient hybrid-symbolic methods for quantum mechanical calculations

    NASA Astrophysics Data System (ADS)

    Scott, T. C.; Zhang, Wenxing

    2015-06-01

    We present hybrid symbolic-numerical tools to generate optimized numerical code for rapid prototyping and fast numerical computation starting from a computer algebra system (CAS) and tailored to any given quantum mechanical problem. Although a major focus concerns the quantum chemistry methods of H. Nakatsuji which has yielded successful and very accurate eigensolutions for small atoms and molecules, the tools are general and may be applied to any basis set calculation with a variational principle applied to its linear and non-linear parameters.

  20. Quantum dynamics of hydrogen atoms on graphene. II. Sticking

    SciTech Connect

    Bonfanti, Matteo; Jackson, Bret; Hughes, Keith H.; Burghardt, Irene

    2015-09-28

    Following our recent system-bath modeling of the interaction between a hydrogen atom and a graphene surface [Bonfanti et al., J. Chem. Phys. 143, 124703 (2015)], we present the results of converged quantum scattering calculations on the activated sticking dynamics. The focus of this study is the collinear scattering on a surface at zero temperature, which is treated with high-dimensional wavepacket propagations with the multi-configuration time-dependent Hartree method. At low collision energies, barrier-crossing dominates the sticking and any projectile that overcomes the barrier gets trapped in the chemisorption well. However, at high collision energies, energy transfer to the surface is a limiting factor, and fast H atoms hardly dissipate their excess energy and stick on the surface. As a consequence, the sticking coefficient is maximum (∼0.65) at an energy which is about one and half larger than the barrier height. Comparison of the results with classical and quasi-classical calculations shows that quantum fluctuations of the lattice play a primary role in the dynamics. A simple impulsive model describing the collision of a classical projectile with a quantum surface is developed which reproduces the quantum results remarkably well for all but the lowest energies, thereby capturing the essential physics of the activated sticking dynamics investigated.

  1. Steering quantum dynamics via bang-bang control: Implementing optimal fixed-point quantum search algorithm

    NASA Astrophysics Data System (ADS)

    Bhole, Gaurav; Anjusha, V. S.; Mahesh, T. S.

    2016-04-01

    A robust control over quantum dynamics is of paramount importance for quantum technologies. Many of the existing control techniques are based on smooth Hamiltonian modulations involving repeated calculations of basic unitaries resulting in time complexities scaling rapidly with the length of the control sequence. Here we show that bang-bang controls need one-time calculation of basic unitaries and hence scale much more efficiently. By employing a global optimization routine such as the genetic algorithm, it is possible to synthesize not only highly intricate unitaries, but also certain nonunitary operations. We demonstrate the unitary control through the implementation of the optimal fixed-point quantum search algorithm in a three-qubit nuclear magnetic resonance (NMR) system. Moreover, by combining the bang-bang pulses with the crusher gradients, we also demonstrate nonunitary transformations of thermal equilibrium states into effective pure states in three- as well as five-qubit NMR systems.

  2. Biased Brownian dynamics for rate constant calculation.

    PubMed

    Zou, G; Skeel, R D; Subramaniam, S

    2000-08-01

    An enhanced sampling method-biased Brownian dynamics-is developed for the calculation of diffusion-limited biomolecular association reaction rates with high energy or entropy barriers. Biased Brownian dynamics introduces a biasing force in addition to the electrostatic force between the reactants, and it associates a probability weight with each trajectory. A simulation loses weight when movement is along the biasing force and gains weight when movement is against the biasing force. The sampling of trajectories is then biased, but the sampling is unbiased when the trajectory outcomes are multiplied by their weights. With a suitable choice of the biasing force, more reacted trajectories are sampled. As a consequence, the variance of the estimate is reduced. In our test case, biased Brownian dynamics gives a sevenfold improvement in central processing unit (CPU) time with the choice of a simple centripetal biasing force. PMID:10919998

  3. Nuclear quantum dynamics in dense hydrogen

    PubMed Central

    Kang, Dongdong; Sun, Huayang; Dai, Jiayu; Chen, Wenbo; Zhao, Zengxiu; Hou, Yong; Zeng, Jiaolong; Yuan, Jianmin

    2014-01-01

    Nuclear dynamics in dense hydrogen, which is determined by the key physics of large-angle scattering or many-body collisions between particles, is crucial for the dynamics of planet's evolution and hydrodynamical processes in inertial confinement confusion. Here, using improved ab initio path-integral molecular dynamics simulations, we investigated the nuclear quantum dynamics regarding transport behaviors of dense hydrogen up to the temperatures of 1 eV. With the inclusion of nuclear quantum effects (NQEs), the ionic diffusions are largely higher than the classical treatment by the magnitude from 20% to 146% as the temperature is decreased from 1 eV to 0.3 eV at 10 g/cm3, meanwhile, electrical and thermal conductivities are significantly lowered. In particular, the ionic diffusion is found much larger than that without NQEs even when both the ionic distributions are the same at 1 eV. The significant quantum delocalization of ions introduces remarkably different scattering cross section between protons compared with classical particle treatments, which explains the large difference of transport properties induced by NQEs. The Stokes-Einstein relation, Wiedemann-Franz law, and isotope effects are re-examined, showing different behaviors in nuclear quantum dynamics. PMID:24968754

  4. Nonequilibrium quantum dynamics in optomechanical systems

    NASA Astrophysics Data System (ADS)

    Patil, Yogesh Sharad; Cheung, Hil F. H.; Shaffer, Airlia; Wang, Ke; Vengalattore, Mukund

    2016-05-01

    The thermalization dynamics of isolated quantum systems has so far been explored in the context of cold atomic systems containing a large number of particles and modes. Quantum optomechanical systems offer prospects of studying such dynamics in a qualitatively different regime - with few individually addressable modes amenable to continuous quantum measurement and thermalization times that vastly exceed those observed in cold atomic systems. We have experimentally realized a dynamical continuous phase transition in a quantum compatible nondegenerate mechanical parametric oscillator. This system is formally equivalent to the optical parametric amplifiers whose dynamics have been a subject of intense theoretical study. We experimentally verify its phase diagram and observe nonequilibrium behavior that was only theorized, but never directly observed, in the context of optical parametric amplifiers. We discuss prospects of using nonequilibrium protocols such as quenches in optomechanical systems to amplify weak nonclassical correlations and to realize macroscopic nonclassical states. This work was supported by the DARPA QuASAR program through a Grant from the ARO and the ARO MURI on non-equilibrium manybody dynamics.

  5. Phase space representation of quantum dynamics

    SciTech Connect

    Polkovnikov, Anatoli

    2010-08-15

    We discuss a phase space representation of quantum dynamics of systems with many degrees of freedom. This representation is based on a perturbative expansion in quantum fluctuations around one of the classical limits. We explicitly analyze expansions around three such limits: (i) corpuscular or Newtonian limit in the coordinate-momentum representation, (ii) wave or Gross-Pitaevskii limit for interacting bosons in the coherent state representation, and (iii) Bloch limit for the spin systems. We discuss both the semiclassical (truncated Wigner) approximation and further quantum corrections appearing in the form of either stochastic quantum jumps along the classical trajectories or the nonlinear response to such jumps. We also discuss how quantum jumps naturally emerge in the analysis of non-equal time correlation functions. This representation of quantum dynamics is closely related to the phase space methods based on the Wigner-Weyl quantization and to the Keldysh technique. We show how such concepts as the Wigner function, Weyl symbol, Moyal product, Bopp operators, and others automatically emerge from the Feynmann's path integral representation of the evolution in the Heisenberg representation. We illustrate the applicability of this expansion with various examples mostly in the context of cold atom systems including sine-Gordon model, one- and two-dimensional Bose-Hubbard model, Dicke model and others.

  6. Molecular dynamics of large systems with quantum corrections for the nuclei

    NASA Astrophysics Data System (ADS)

    Gu, Bing; Garashchuk, Sophya

    2015-12-01

    This paper describes an approximate approach to quantum dynamics based on the quantum trajectory formulation of the Schrödinger equation. The quantum-mechanical effects are incorporated through the quantum potential of the mean-field type, acting on a trajectory ensemble in addition to the classical potential. Efficiency for large systems is achieved by using the quantum corrections for selected degrees of freedom and introduction of empirical friction into the ground-state energy calculations. The classical potential, if needed, can be computed on-the-fly using the Density Functional Tight Binding method of electronic structure merged with the quantum trajectory dynamics code. The approach is practical for a few hundred atoms. Applications include a study of adsorption of quantum hydrogen colliding with the graphene model, C37H15 and a calculation of the ground state of solid 4He simulated by a cell 180-atoms.

  7. Molecular dynamics of large systems with quantum corrections for the nuclei

    SciTech Connect

    Gu, Bing; Garashchuk, Sophya

    2015-12-31

    This paper describes an approximate approach to quantum dynamics based on the quantum trajectory formulation of the Schrödinger equation. The quantum-mechanical effects are incorporated through the quantum potential of the mean-field type, acting on a trajectory ensemble in addition to the classical potential. Efficiency for large systems is achieved by using the quantum corrections for selected degrees of freedom and introduction of empirical friction into the ground-state energy calculations. The classical potential, if needed, can be computed on-the-fly using the Density Functional Tight Binding method of electronic structure merged with the quantum trajectory dynamics code. The approach is practical for a few hundred atoms. Applications include a study of adsorption of quantum hydrogen colliding with the graphene model, C{sub 37}H{sub 15} and a calculation of the ground state of solid {sup 4}He simulated by a cell 180-atoms.

  8. Infinite variance in fermion quantum Monte Carlo calculations

    NASA Astrophysics Data System (ADS)

    Shi, Hao; Zhang, Shiwei

    2016-03-01

    For important classes of many-fermion problems, quantum Monte Carlo (QMC) methods allow exact calculations of ground-state and finite-temperature properties without the sign problem. The list spans condensed matter, nuclear physics, and high-energy physics, including the half-filled repulsive Hubbard model, the spin-balanced atomic Fermi gas, and lattice quantum chromodynamics calculations at zero density with Wilson Fermions, and is growing rapidly as a number of problems have been discovered recently to be free of the sign problem. In these situations, QMC calculations are relied on to provide definitive answers. Their results are instrumental to our ability to understand and compute properties in fundamental models important to multiple subareas in quantum physics. It is shown, however, that the most commonly employed algorithms in such situations have an infinite variance problem. A diverging variance causes the estimated Monte Carlo statistical error bar to be incorrect, which can render the results of the calculation unreliable or meaningless. We discuss how to identify the infinite variance problem. An approach is then proposed to solve the problem. The solution does not require major modifications to standard algorithms, adding a "bridge link" to the imaginary-time path integral. The general idea is applicable to a variety of situations where the infinite variance problem may be present. Illustrative results are presented for the ground state of the Hubbard model at half-filling.

  9. Understanding quantum entanglement by thermo field dynamics

    NASA Astrophysics Data System (ADS)

    Hashizume, Yoichiro; Suzuki, Masuo

    2013-09-01

    We propose a new method to understand quantum entanglement using the thermo field dynamics (TFD) described by a double Hilbert space. The entanglement states show a quantum-mechanically complicated behavior. Our new method using TFD makes it easy to understand the entanglement states, because the states in the tilde space in TFD play a role of tracer of the initial states. For our new treatment, we define an extended density matrix on the double Hilbert space. From this study, we make a general formulation of this extended density matrix and examine some simple cases using this formulation. Consequently, we have found that we can distinguish intrinsic quantum entanglement from the thermal fluctuations included in the definition of the ordinary quantum entanglement at finite temperatures. Through the above examination, our method using TFD can be applied not only to equilibrium states but also to non-equilibrium states. This is shown using some simple finite systems in the present paper.

  10. Path integral calculation of free energies: quantum effects on the melting temperature of neon.

    PubMed

    Ramírez, R; Herrero, C P; Antonelli, A; Hernández, E R

    2008-08-14

    The path integral formulation has been combined with several methods to determine free energies of quantum many-body systems, such as adiabatic switching and reversible scaling. These techniques are alternatives to the standard thermodynamic integration method. A quantum Einstein crystal is used as a model to demonstrate the accuracy and reliability of these free energy methods in quantum simulations. Our main interest focuses on the calculation of the melting temperature of Ne at ambient pressure, taking into account quantum effects in the atomic dynamics. The free energy of the solid was calculated by considering a quantum Einstein crystal as reference state, while for the liquid, the reference state was defined by the classical limit of the fluid. Our findings indicate that, while quantum effects in the melting temperature of this system are small, they still amount to about 6% of the melting temperature, and are therefore not negligible. The particle density as well as the melting enthalpy and entropy of the solid and liquid phases at coexistence is compared to results obtained in the classical limit and also to available experimental data. PMID:18715054

  11. The potential, limitations, and challenges of divide and conquer quantum electronic structure calculations on energetic materials.

    SciTech Connect

    Tucker, Jon R.; Magyar, Rudolph J.

    2012-02-01

    High explosives are an important class of energetic materials used in many weapons applications. Even with modern computers, the simulation of the dynamic chemical reactions and energy release is exceedingly challenging. While the scale of the detonation process may be macroscopic, the dynamic bond breaking responsible for the explosive release of energy is fundamentally quantum mechanical. Thus, any method that does not adequately describe bonding is destined to lack predictive capability on some level. Performing quantum mechanics calculations on systems with more than dozens of atoms is a gargantuan task, and severe approximation schemes must be employed in practical calculations. We have developed and tested a divide and conquer (DnC) scheme to obtain total energies, forces, and harmonic frequencies within semi-empirical quantum mechanics. The method is intended as an approximate but faster solution to the full problem and is possible due to the sparsity of the density matrix in many applications. The resulting total energy calculation scales linearly as the number of subsystems, and the method provides a path-forward to quantum mechanical simulations of millions of atoms.

  12. Pseudospectral Gaussian quantum dynamics: Efficient sampling of potential energy surfaces

    NASA Astrophysics Data System (ADS)

    Heaps, Charles W.; Mazziotti, David A.

    2016-04-01

    Trajectory-based Gaussian basis sets have been tremendously successful in describing high-dimensional quantum molecular dynamics. In this paper, we introduce a pseudospectral Gaussian-based method that achieves accurate quantum dynamics using efficient, real-space sampling of the time-dependent basis set. As in other Gaussian basis methods, we begin with a basis set expansion using time-dependent Gaussian basis functions guided by classical mechanics. Unlike other Gaussian methods but characteristic of the pseudospectral and collocation methods, the basis set is tested with N Dirac delta functions, where N is the number of basis functions, rather than using the basis function as test functions. As a result, the integration for matrix elements is reduced to function evaluation. Pseudospectral Gaussian dynamics only requires O ( N ) potential energy calculations, in contrast to O ( N 2 ) evaluations in a variational calculation. The classical trajectories allow small basis sets to sample high-dimensional potentials. Applications are made to diatomic oscillations in a Morse potential and a generalized version of the Henon-Heiles potential in two, four, and six dimensions. Comparisons are drawn to full analytical evaluation of potential energy integrals (variational) and the bra-ket averaged Taylor (BAT) expansion, an O ( N ) approximation used in Gaussian-based dynamics. In all cases, the pseudospectral Gaussian method is competitive with full variational calculations that require a global, analytical, and integrable potential energy surface. Additionally, the BAT breaks down when quantum mechanical coherence is particularly strong (i.e., barrier reflection in the Morse oscillator). The ability to obtain variational accuracy using only the potential energy at discrete points makes the pseudospectral Gaussian method a promising avenue for on-the-fly dynamics, where electronic structure calculations become computationally significant.

  13. Pseudospectral Gaussian quantum dynamics: Efficient sampling of potential energy surfaces.

    PubMed

    Heaps, Charles W; Mazziotti, David A

    2016-04-28

    Trajectory-based Gaussian basis sets have been tremendously successful in describing high-dimensional quantum molecular dynamics. In this paper, we introduce a pseudospectral Gaussian-based method that achieves accurate quantum dynamics using efficient, real-space sampling of the time-dependent basis set. As in other Gaussian basis methods, we begin with a basis set expansion using time-dependent Gaussian basis functions guided by classical mechanics. Unlike other Gaussian methods but characteristic of the pseudospectral and collocation methods, the basis set is tested with N Dirac delta functions, where N is the number of basis functions, rather than using the basis function as test functions. As a result, the integration for matrix elements is reduced to function evaluation. Pseudospectral Gaussian dynamics only requires O(N) potential energy calculations, in contrast to O(N(2)) evaluations in a variational calculation. The classical trajectories allow small basis sets to sample high-dimensional potentials. Applications are made to diatomic oscillations in a Morse potential and a generalized version of the Henon-Heiles potential in two, four, and six dimensions. Comparisons are drawn to full analytical evaluation of potential energy integrals (variational) and the bra-ket averaged Taylor (BAT) expansion, an O(N) approximation used in Gaussian-based dynamics. In all cases, the pseudospectral Gaussian method is competitive with full variational calculations that require a global, analytical, and integrable potential energy surface. Additionally, the BAT breaks down when quantum mechanical coherence is particularly strong (i.e., barrier reflection in the Morse oscillator). The ability to obtain variational accuracy using only the potential energy at discrete points makes the pseudospectral Gaussian method a promising avenue for on-the-fly dynamics, where electronic structure calculations become computationally significant. PMID:27131532

  14. Instability of quantum equilibrium in Bohm's dynamics

    PubMed Central

    Colin, Samuel; Valentini, Antony

    2014-01-01

    We consider Bohm's second-order dynamics for arbitrary initial conditions in phase space. In principle, Bohm's dynamics allows for ‘extended’ non-equilibrium, with initial momenta not equal to the gradient of phase of the wave function (as well as initial positions whose distribution departs from the Born rule). We show that extended non-equilibrium does not relax in general and is in fact unstable. This is in sharp contrast with de Broglie's first-order dynamics, for which non-standard momenta are not allowed and which shows an efficient relaxation to the Born rule for positions. On this basis, we argue that, while de Broglie's dynamics is a tenable physical theory, Bohm's dynamics is not. In a world governed by Bohm's dynamics, there would be no reason to expect to see an effective quantum theory today (even approximately), in contradiction with observation. PMID:25383020

  15. Dynamic trapping near a quantum critical point

    NASA Astrophysics Data System (ADS)

    Kolodrubetz, Michael; Katz, Emanuel; Polkovnikov, Anatoli

    2015-02-01

    The study of dynamics in closed quantum systems has been revitalized by the emergence of experimental systems that are well-isolated from their environment. In this paper, we consider the closed-system dynamics of an archetypal model: spins driven across a second-order quantum critical point, which are traditionally described by the Kibble-Zurek mechanism. Imbuing the driving field with Newtonian dynamics, we find that the full closed system exhibits a robust new phenomenon—dynamic critical trapping—in which the system is self-trapped near the critical point due to efficient absorption of field kinetic energy by heating the quantum spins. We quantify limits in which this phenomenon can be observed and generalize these results by developing a Kibble-Zurek scaling theory that incorporates the dynamic field. Our findings can potentially be interesting in the context of early universe physics, where the role of the driving field is played by the inflaton or a modulus field.

  16. Monodisperse cluster crystals: Classical and quantum dynamics.

    PubMed

    Díaz-Méndez, Rogelio; Mezzacapo, Fabio; Cinti, Fabio; Lechner, Wolfgang; Pupillo, Guido

    2015-11-01

    We study the phases and dynamics of a gas of monodisperse particles interacting via soft-core potentials in two spatial dimensions, which is of interest for soft-matter colloidal systems and quantum atomic gases. Using exact theoretical methods, we demonstrate that the equilibrium low-temperature classical phase simultaneously breaks continuous translational symmetry and dynamic space-time homogeneity, whose absence is usually associated with out-of-equilibrium glassy phenomena. This results in an exotic self-assembled cluster crystal with coexisting liquidlike long-time dynamical properties, which corresponds to a classical analog of supersolid behavior. We demonstrate that the effects of quantum fluctuations and bosonic statistics on cluster-glassy crystals are separate and competing: Zero-point motion tends to destabilize crystalline order, which can be restored by bosonic statistics. PMID:26651695

  17. Quantum Monte Carlo Calculations in Solids with Downfolded Hamiltonians

    NASA Astrophysics Data System (ADS)

    Ma, Fengjie; Purwanto, Wirawan; Zhang, Shiwei; Krakauer, Henry

    2015-06-01

    We present a combination of a downfolding many-body approach with auxiliary-field quantum Monte Carlo (AFQMC) calculations for extended systems. Many-body calculations operate on a simpler Hamiltonian which retains material-specific properties. The Hamiltonian is systematically improvable and allows one to dial, in principle, between the simplest model and the original Hamiltonian. As a by-product, pseudopotential errors are essentially eliminated using frozen orbitals constructed adaptively from the solid environment. The computational cost of the many-body calculation is dramatically reduced without sacrificing accuracy. Excellent accuracy is achieved for a range of solids, including semiconductors, ionic insulators, and metals. We apply the method to calculate the equation of state of cubic BN under ultrahigh pressure, and determine the spin gap in NiO, a challenging prototypical material with strong electron correlation effects.

  18. Avoiding irreversible dynamics in quantum systems

    NASA Astrophysics Data System (ADS)

    Karasik, Raisa Iosifovna

    2009-10-01

    Devices that exploit laws of quantum physics offer revolutionary advances in computation and communication. However, building such devices presents an enormous challenge, since it would require technologies that go far beyond current capabilities. One of the main obstacles to building a quantum computer and devices needed for quantum communication is decoherence or noise that originates from the interaction between a quantum system and its environment, and which leads to the destruction of the fragile quantum information. Encoding into decoherence-free subspaces (DFS) provides an important strategy for combating decoherence effects in quantum systems and constitutes the focus of my dissertation. The theory of DFS relies on the existence of certain symmetries in the decoherence process, which allow some states of a quantum system to be completely decoupled from the environment and thus to experience no decoherence. In this thesis I describe various approaches to DFS that are developed in the current literature. Although the general idea behind various approaches to DFS is the same, I show that different mathematical definitions of DFS actually have different physical meaning. I provide a rigorous definition of DFS for every approach, explaining its physical meaning and relation to other definitions. I also examine the theory of DFS for Markovian systems. These are systems for which the environment has no memory, i.e., any change in the environment affects the quantum system instantaneously. Examples of such systems include many systems in quantum optics that have been proposed for implementation of a quantum computer, such as atomic and molecular gases, trapped ions, and quantum dots. Here I develop a rigorous theory that provides necessary and sufficient conditions for the existence of DFS. This theory allows us to identify a special new class of DFS that was not known before. Under particular circumstances, dynamics of a quantum system can connive together with

  19. Loop quantum cosmology: from pre-inflationary dynamics to observations

    NASA Astrophysics Data System (ADS)

    Ashtekar, Abhay; Barrau, Aurélien

    2015-12-01

    The Planck collaboration has provided us rich information about the early Universe, and a host of new observational missions will soon shed further light on the ‘anomalies’ that appear to exist on the largest angular scales. From a quantum gravity perspective, it is natural to inquire if one can trace back the origin of such puzzling features to Planck scale physics. Loop quantum cosmology provides a promising avenue to explore this issue because of its natural resolution of the big bang singularity. Thanks to advances over the last decade, the theory has matured sufficiently to allow concrete calculations of the phenomenological consequences of its pre-inflationary dynamics. In this article we summarize the current status of the ensuing two-way dialog between quantum gravity and observations.

  20. Quantum dynamics in the thermodynamic limit

    SciTech Connect

    Wezel, Jasper van

    2008-08-01

    The description of spontaneous symmetry breaking that underlies the connection between classically ordered objects in the thermodynamic limit and their individual quantum-mechanical building blocks is one of the cornerstones of modern condensed-matter theory and has found applications in many different areas of physics. The theory of spontaneous symmetry breaking, however, is inherently an equilibrium theory, which does not address the dynamics of quantum systems in the thermodynamic limit. Here, we will use the example of a particular antiferromagnetic model system to show that the presence of a so-called thin spectrum of collective excitations with vanishing energy - one of the well-known characteristic properties shared by all symmetry-breaking objects - can allow these objects to also spontaneously break time-translation symmetry in the thermodynamic limit. As a result, that limit is found to be able, not only to reduce quantum-mechanical equilibrium averages to their classical counterparts, but also to turn individual-state quantum dynamics into classical physics. In the process, we find that the dynamical description of spontaneous symmetry breaking can also be used to shed some light on the possible origins of Born's rule. We conclude by describing an experiment on a condensate of exciton polaritons which could potentially be used to experimentally test the proposed mechanism.

  1. Quantum dynamics of a single vortex.

    PubMed

    Wallraff, A; Lukashenko, A; Lisenfeld, J; Kemp, A; Fistul, M V; Koval, Y; Ustinov, A V

    2003-09-11

    Vortices occur naturally in a wide range of gases and fluids, from macroscopic to microscopic scales. In Bose-Einstein condensates of dilute atomic gases, superfluid helium and superconductors, the existence of vortices is a consequence of the quantum nature of the system. Quantized vortices of supercurrent are generated by magnetic flux penetrating the material, and play a key role in determining the material properties and the performance of superconductor-based devices. At high temperatures the dynamics of such vortices are essentially classical, while at low temperatures previous experiments have suggested collective quantum dynamics. However, the question of whether vortex tunnelling occurs at low temperatures has been addressed only for large collections of vortices. Here we study the quantum dynamics of an individual vortex in a superconducting Josephson junction. By measuring the statistics of the vortex escape from a controllable pinning potential, we demonstrate the existence of quantized levels of the vortex energy within the trapping potential well and quantum tunnelling of the vortex through the pinning barrier. PMID:12968173

  2. Role of controllability in optimizing quantum dynamics

    SciTech Connect

    Wu Rebing; Hsieh, Michael A.; Rabitz, Herschel

    2011-06-15

    This paper reveals an important role that controllability plays in the complexity of optimizing quantum control dynamics. We show that the loss of controllability generally leads to multiple locally suboptimal controls when gate fidelity in a quantum control system is maximized, which does not happen if the system is controllable. Such local suboptimal controls may attract an optimization algorithm into a local trap when a global optimal solution is sought, even if the target gate can be perfectly realized. This conclusion results from an analysis of the critical topology of the corresponding quantum control landscape, which refers to the gate fidelity objective as a functional of the control fields. For uncontrollable systems, due to SU(2) and SU(3) dynamical symmetries, the control landscape corresponding to an implementable target gate is proven to possess multiple locally optimal critical points, and its ruggedness can be further increased if the target gate is not realizable. These results imply that the optimization of quantum dynamics can be seriously impeded when operating with local search algorithms under these conditions, and thus full controllability is demanded.

  3. Dynamical calculations for RHEED intensity oscillations

    NASA Astrophysics Data System (ADS)

    Daniluk, Andrzej

    2005-03-01

    A practical computing algorithm working in real time has been developed for calculating the reflection high-energy electron diffraction from the molecular beam epitaxy growing surface. The calculations are based on the use of a dynamical diffraction theory in which the electrons are taken to be diffracted by a potential, which is periodic in the dimension perpendicular to the surface. The results of the calculations are presented in the form of rocking curves to illustrate how the diffracted beam intensities depend on the glancing angle of the incident beam. Program summaryTitle of program: RHEED Catalogue identifier:ADUY Program summary URL:http://cpc.cs.qub.ac.uk/summaries/ADUY Program obtainable from:CPC Program Library, Queen's University of Belfast, N. Ireland Computer for which the program is designed and others on which it has been tested: Pentium-based PC Operating systems or monitors under which the program has been tested: Windows 9x, XP, NT, Linux Programming language used: Borland C++ Memory required to execute with typical data: more than 1 MB Number of bits in a word: 64 bits Number of processors used: 1 Distribution format:tar.gz Number of lines in distributed program, including test data, etc.:982 Number of bytes in distributed program, including test data, etc.: 126 051 Nature of physical problem: Reflection high-energy electron diffraction (RHEED) is a very useful technique for studying growth and surface analysis of thin epitaxial structures prepared by the molecular beam epitaxy (MBE). Nowadays, RHEED is used in many laboratories all over the world where researchers deal with the growth of materials by MBE. The RHEED technique can reveal, almost instantaneously, changes either in the coverage of the sample surface by adsorbates or in the surface structure of a thin film. In most cases the interpretation of experimental results is based on the use of dynamical diffraction approaches. Such approaches are said to be quite useful in qualitative and

  4. Quantum dynamics in strong fluctuating fields

    NASA Astrophysics Data System (ADS)

    Goychuk, Igor; Hänggi, Peter

    A large number of multifaceted quantum transport processes in molecular systems and physical nanosystems, such as e.g. nonadiabatic electron transfer in proteins, can be treated in terms of quantum relaxation processes which couple to one or several fluctuating environments. A thermal equilibrium environment can conveniently be modelled by a thermal bath of harmonic oscillators. An archetype situation provides a two-state dissipative quantum dynamics, commonly known under the label of a spin-boson dynamics. An interesting and nontrivial physical situation emerges, however, when the quantum dynamics evolves far away from thermal equilibrium. This occurs, for example, when a charge transferring medium possesses nonequilibrium degrees of freedom, or when a strong time-dependent control field is applied externally. Accordingly, certain parameters of underlying quantum subsystem acquire stochastic character. This may occur, for example, for the tunnelling coupling between the donor and acceptor states of the transferring electron, or for the corresponding energy difference between electronic states which assume via the coupling to the fluctuating environment an explicit stochastic or deterministic time-dependence. Here, we review the general theoretical framework which is based on the method of projector operators, yielding the quantum master equations for systems that are exposed to strong external fields. This allows one to investigate on a common basis, the influence of nonequilibrium fluctuations and periodic electrical fields on those already mentioned dynamics and related quantum transport processes. Most importantly, such strong fluctuating fields induce a whole variety of nonlinear and nonequilibrium phenomena. A characteristic feature of such dynamics is the absence of thermal (quantum) detailed balance.ContentsPAGE1. Introduction5262. Quantum dynamics in stochastic fields531 2.1. Stochastic Liouville equation531 2.2. Non-Markovian vs. Markovian discrete

  5. Method for discovering relationships in data by dynamic quantum clustering

    DOEpatents

    Weinstein, Marvin; Horn, David

    2014-10-28

    Data clustering is provided according to a dynamical framework based on quantum mechanical time evolution of states corresponding to data points. To expedite computations, we can approximate the time-dependent Hamiltonian formalism by a truncated calculation within a set of Gaussian wave-functions (coherent states) centered around the original points. This allows for analytic evaluation of the time evolution of all such states, opening up the possibility of exploration of relationships among data-points through observation of varying dynamical-distances among points and convergence of points into clusters. This formalism may be further supplemented by preprocessing, such as dimensional reduction through singular value decomposition and/or feature filtering.

  6. Accelerating quantum instanton calculations of the kinetic isotope effects

    SciTech Connect

    Karandashev, Konstantin; Vaníček, Jiří

    2015-11-21

    Path integral implementation of the quantum instanton approximation currently belongs among the most accurate methods for computing quantum rate constants and kinetic isotope effects, but its use has been limited due to the rather high computational cost. Here, we demonstrate that the efficiency of quantum instanton calculations of the kinetic isotope effects can be increased by orders of magnitude by combining two approaches: The convergence to the quantum limit is accelerated by employing high-order path integral factorizations of the Boltzmann operator, while the statistical convergence is improved by implementing virial estimators for relevant quantities. After deriving several new virial estimators for the high-order factorization and evaluating the resulting increase in efficiency, using ⋅H{sub α} + H{sub β}H{sub γ} → H{sub α}H{sub β} + ⋅ H{sub γ} reaction as an example, we apply the proposed method to obtain several kinetic isotope effects on CH{sub 4} + ⋅ H ⇌ ⋅ CH{sub 3} + H{sub 2} forward and backward reactions.

  7. Exploring the quantum frontier of spin dynamics

    NASA Astrophysics Data System (ADS)

    Bruno, Patrick

    2011-03-01

    Our familiar classical concept of a spin is that of a system characterized by the direction in which the spin is pointing. In this picture, we may think of the dynamics of a spin as the motion of a classical gyroscope, wich we can aptly describe the spin dynamics as the motion of a point on a sphere. This classical description of the spin dynamics, formalized in the Landau-Lifshits-Gilbert equation, has proved extremely successful in the field micro- and nanomagnetism. However, as the size of the system is further decreased (e.g., when considering molecular magnets such as the Fe 8 or Mn 12 systems, which have a spin S = 10), quantum effects such as tunneling, interference, entanglement, coherence, etc., play an essential role, and one must adopt a fully quantum mechanical description of the spin system. The landscape in which the system evolves is then no longer a mere sphere, but rather it is the projective Hilbert space (wich is the projective complex space <= P2S for a spin S) , as space of considerably greater richness and complexity than the sphere of classical spin dynamics. A very appealing tool to describe a quantum spin system is Majorana's stellar representation, which is the extension for a spin S of the Bloch sphere description of a spin / 1 2 . I shall discuss how this representation can help us in improving our understanding of fundamental quantum processes and concept such as Landau-Zener transitions, Rabi oscillations, Berry phase, diabolical points and illustrate this on the example of spin dynamics of molecular magnets.

  8. Dynamics of quantum excitations in square ice

    NASA Astrophysics Data System (ADS)

    Castelnovo, Claudio; Kourtis, Stefanos

    The study of emergent excitations in classical spin ice has culminated in the discovery of a condensed-matter realization of magnetic monopoles. In spin-ice materials where quantum fluctuations play an important role, excitations acquire quantum properties that promote them to more complicated and exciting objects. To understand these quantum excitations better in a relatively simple context, we construct a toy model of excited square ice and solve it both exactly by tuning it to a Rokhsar-Kivelson point and numerically for small clusters. We furthermore numerically evaluate the dynamic spin structure factor and compare it to effective free-particle theories. Our results offer a useful point of comparison for further theoretical and experimental work. Supported by ICAM branch contributions, EPSRC Grant No. EP/G049394/1, the Helmholtz Virtual Institute ``New States of Matter and Their Excitations'' and the EPSRC NetworkPlus on ``Emergence and Physics far from Equilibrium''.

  9. Information-theoretical meaning of quantum-dynamical entropy

    SciTech Connect

    Alicki, Robert

    2002-11-01

    The theories of noncommutative dynamical entropy and quantum symbolic dynamics for quantum-dynamical systems are analyzed from the point of view of quantum information theory. Using a general quantum-dynamical system as a communication channel, one can define different classical capacities depending on the character of resources applied for encoding and decoding procedures and on the type of information sources. It is shown that for Bernoulli sources, the entanglement-assisted classical capacity, which is the largest one, is bounded from above by the quantum-dynamical entropy defined in terms of operational partitions of unity. Stronger results are proved for the particular class of quantum-dynamical systems--quantum Bernoulli shifts. Different classical capacities are exactly computed and the entanglement-assisted one is equal to the dynamical entropy in this case.

  10. Delay time calculation for dual-wavelength quantum cascade lasers

    SciTech Connect

    Hamadou, A.; Lamari, S.; Thobel, J.-L.

    2013-11-28

    In this paper, we calculate the turn-on delay (t{sub th}) and buildup (Δt) times of a midinfrared quantum cascade laser operating simultaneously on two laser lines having a common upper level. The approach is based on the four-level rate equations model describing the variation of the electron number in the states and the photon number present within the cavity. We obtain simple analytical formulae for the turn-on delay and buildup times that determine the delay times and numerically apply our results to both the single and bimode states of a quantum cascade laser, in addition the effects of current injection on t{sub th} and Δt are explored.

  11. Mixed Quantum-Classical Liouville Approach for Calculating Proton-Coupled Electron-Transfer Rate Constants.

    PubMed

    Shakib, Farnaz; Hanna, Gabriel

    2016-07-12

    In this work, we derive a general mixed quantum-classical formula for calculating thermal proton-coupled electron-transfer (PCET) rate constants, starting from the time integral of the quantum flux-flux correlation function. This formula allows for the direct simulation of PCET reaction dynamics via the mixed quantum-classical Liouville approach. Owing to the general nature of the derivation, this formula does not rely on any prior mechanistic assumptions and can be applied across a wide range of electronic and protonic coupling regimes. To test the validity of this formula, we applied it to a reduced model of a condensed-phase PCET reaction. Good agreement with the numerically exact rate constant is obtained, demonstrating the accuracy of our formalism. We believe that this approach constitutes a solid foundation for future investigations of the rates and mechanisms of a wide range of PCET reactions. PMID:27232936

  12. Efficient first-principles calculation of the quantum kinetic energy and momentum distribution of nuclei.

    PubMed

    Ceriotti, Michele; Manolopoulos, David E

    2012-09-01

    Light nuclei at room temperature and below exhibit a kinetic energy which significantly deviates from the predictions of classical statistical mechanics. This quantum kinetic energy is responsible for a wide variety of isotope effects of interest in fields ranging from chemistry to climatology. It also furnishes the second moment of the nuclear momentum distribution, which contains subtle information about the chemical environment and has recently become accessible to deep inelastic neutron scattering experiments. Here, we show how, by combining imaginary time path integral dynamics with a carefully designed generalized Langevin equation, it is possible to dramatically reduce the expense of computing the quantum kinetic energy. We also introduce a transient anisotropic Gaussian approximation to the nuclear momentum distribution which can be calculated with negligible additional effort. As an example, we evaluate the structural properties, the quantum kinetic energy, and the nuclear momentum distribution for a first-principles simulation of liquid water. PMID:23005275

  13. Ab initio quantum transport calculations using plane waves

    NASA Astrophysics Data System (ADS)

    Garcia-Lekue, A.; Vergniory, M. G.; Jiang, X. W.; Wang, L. W.

    2015-08-01

    We present an ab initio method to calculate elastic quantum transport at the nanoscale. The method is based on a combination of density functional theory using plane wave nonlocal pseudopotentials and the use of auxiliary periodic boundary conditions to obtain the scattering states. The method can be applied to any applied bias voltage and the charge density and potential profile can either be calculated self-consistently, or using an approximated self-consistent field (SCF) approach. Based on the scattering states one can straightforwardly calculate the transmission coefficients and the corresponding electronic current. The overall scheme allows us to obtain accurate and numerically stable solutions for the elastic transport, with a computational time similar to that of a ground state calculation. This method is particularly suitable for calculations of tunneling currents through vacuum, that some of the nonequilibrium Greens function (NEGF) approaches based on atomic basis sets might have difficulty to deal with. Several examples are provided using this method from electron tunneling, to molecular electronics, to electronic devices: (i) On a Au nanojunction, the tunneling current dependence on the electrode-electrode distance is investigated. (ii) The tunneling through field emission resonances (FERs) is studied via an accurate description of the surface vacuum states. (iii) Based on quantum transport calculations, we have designed a molecular conformational switch, which can turn on and off a molecular junction by applying a perpendicular electric field. (iv) Finally, we have used the method to simulate tunnel field-effect transistors (TFETs) based on two-dimensional transition-metal dichalcogenides (TMDCs), where we have studied the performance and scaling limits of such nanodevices and proposed atomic doping to enhance the transistor performance.

  14. Finite-temperature Dynamics and Quantum Criticality in a Model for Insulating Magnets

    NASA Astrophysics Data System (ADS)

    Wu, Jianda; Yang, Wang; Wu, Congjun; Si, Qimiao

    Theoretical understanding of the finite-temperature dynamics in quantum critical systems is a challenging problem, due to the mixing of thermal and quantum fluctuations. Recently, neutron scattering experiments in the three-dimensional quantum dimmer material TlCuCl3 under pressure tuning have mapped out the magnetic dynamics at finite temperatures in the quantum critical regime, thereby providing the opportunity for systematic understandings. In this work, we calculate the spin spectral function of an O (n) symmetric field theory using a field-theory procedure to two loops. We calculate the temperature dependence of the energy and damping rate of the spin excitations in the quantum critical regime, demonstrate a good agreement with the experimental results, and determine the parameter regime of the field theory that is appropriate for TlCuCl3. From our calculations we can also suggest further experimental means to test the applicability of the underlying field theory in this and related systems.

  15. From Entropic Dynamics to Quantum Theory

    SciTech Connect

    Caticha, Ariel

    2009-12-08

    Non-relativistic quantum theory is derived from information codified into an appropriate statistical model. The basic assumption is that there is an irreducible uncertainty in the location of particles so that the configuration space is a statistical manifold. The dynamics then follows from a principle of inference, the method of Maximum Entropy. The concept of time is introduced as a convenient way to keep track of change. The resulting theory resembles both Nelson's stochastic mechanics and general relativity. The statistical manifold is a dynamical entity: its geometry determines the evolution of the probability distribution which, in its turn, reacts back and determines the evolution of the geometry. There is a new quantum version of the equivalence principle: 'osmotic' mass equals inertial mass. Mass and the phase of the wave function are explained as features of purely statistical origin.

  16. Quantum phase transitions with dynamical flavors

    NASA Astrophysics Data System (ADS)

    Bea, Yago; Jokela, Niko; Ramallo, Alfonso V.

    2016-07-01

    We study the properties of a D6-brane probe in the Aharony-Bergman-Jafferis-Maldacena (ABJM) background with smeared massless dynamical quarks in the Veneziano limit. Working at zero temperature and nonvanishing charge density, we show that the system undergoes a quantum phase transition in which the topology of the brane embedding changes from a black hole to a Minkowski embedding. In the unflavored background the phase transition is of second order and takes place when the charge density vanishes. We determine the corresponding critical exponents and show that the scaling behavior near the quantum critical point has multiplicative logarithmic corrections. In the background with dynamical quarks the phase transition is of first order and occurs at nonzero charge density. In this case we compute the discontinuity of several physical quantities as functions of the number Nf of unquenched quarks of the background.

  17. Separability and dynamical symmetry of Quantum Dots

    SciTech Connect

    Zhang, P.-M.; Zou, L.-P.; Horvathy, P.A.; Gibbons, G.W.

    2014-02-15

    The separability and Runge–Lenz-type dynamical symmetry of the internal dynamics of certain two-electron Quantum Dots, found by Simonović et al. (2003), are traced back to that of the perturbed Kepler problem. A large class of axially symmetric perturbing potentials which allow for separation in parabolic coordinates can easily be found. Apart from the 2:1 anisotropic harmonic trapping potential considered in Simonović and Nazmitdinov (2013), they include a constant electric field parallel to the magnetic field (Stark effect), the ring-shaped Hartmann potential, etc. The harmonic case is studied in detail. -- Highlights: • The separability of Quantum Dots is derived from that of the perturbed Kepler problem. • Harmonic perturbation with 2:1 anisotropy is separable in parabolic coordinates. • The system has a conserved Runge–Lenz type quantity.

  18. Quantum Monte Carlo calculations of {Alpha} = 8 nuclei.

    SciTech Connect

    Wiringa, R. B.; Pieper, S. C.; Carlson, J.; Pandharipande, V. R.; Physics; LANL; Univ. of Illinois

    2000-07-01

    We report quantum Monte Carlo calculations of ground and low-lying excited states for {Alpha}=8 nuclei using a realistic Hamiltonian containing the Argonne v{sub 18} two-nucleon and Urbana IX three-nucleon potentials. The calculations begin with correlated eight-body wave functions that have a filled {alpha}-like core and four p-shell nucleons LS coupled to the appropriate (J{sup {pi}},T) quantum numbers for the state of interest. After optimization, these variational wave functions are used as input to a Green's function Monte Carlo calculation made with a new constrained path algorithm. We find that the Hamiltonian produces a {sup 8}Be ground state that is within 2 MeV of the experimental resonance, but the other eight-body energies are progressively worse as the neutron-proton asymmetry increases. The {sup 8}Li ground state is stable against breakup into subclusters, but the {sup 8}He ground state is not. The excited state spectra are in fair agreement with experiment, with both the single-particle behavior of {sup 8}He and {sup 8}Li and the collective rotational behavior of {sup 8}Be being reproduced. We also examine energy differences in the T=1,2 isomultiplets and isospin-mixing matrix elements in the excited states of {sup 8}Be. Finally, we present densities, momentum distributions, and studies of the intrinsic shapes of these nuclei, with {sup 8}Be exhibiting a definite 2{alpha} cluster structure.

  19. The Nature of Infinity in Quantum Field Calculations

    NASA Astrophysics Data System (ADS)

    Kriske, Richard

    2011-05-01

    In many textbooks on Quantum Field Theory it has been noted that an infinity is taken a circle and the flux is calculated from the A field in that manner. There are of course many such examples of this sort of calculation using infinity as a circle. This author would like to point out that if the three dimensions of space are curved and the one dimension of time is not, in say a four space, infinity is the horizon, which is not a circle but rather a sphere; as long as space-time is curved uniformly, smoothly and has positive curvature. This author believes the math may be in error, since maps of the CMBR seem to indicate a ``Swiss-Cheese'' type of topology, wherein the Sphere at infinity (the Horizon of the Universe), has holes in it that can readily be seen. This author believes that these irregularities most certainly have a calculable effect on QED, QCD and Quantum Field Theory.

  20. Entanglement Dynamics of Disordered Quantum XY Chains

    NASA Astrophysics Data System (ADS)

    Abdul-Rahman, Houssam; Nachtergaele, Bruno; Sims, Robert; Stolz, Günter

    2016-05-01

    We consider the dynamics of the quantum XY chain with disorder under the general assumption that the expectation of the eigenfunction correlator of the associated one-particle Hamiltonian satisfies a decay estimate typical of Anderson localization. We show that, starting from a broad class of product initial states, entanglement remains bounded for all times. For the XX chain, we also derive bounds on the particle transport which, in particular, show that the density profile of initial states that consist of fully occupied and empty intervals only have significant dynamics near the edges of those intervals, uniformly for all times.

  1. Computer Visualization of Many-Particle Quantum Dynamics

    SciTech Connect

    Ozhigov, A. Y.

    2009-03-10

    In this paper I show the importance of computer visualization in researching of many-particle quantum dynamics. Such a visualization becomes an indispensable illustrative tool for understanding the behavior of dynamic swarm-based quantum systems. It is also an important component of the corresponding simulation framework, and can simplify the studies of underlying algorithms for multi-particle quantum systems.

  2. Computer Visualization of Many-Particle Quantum Dynamics

    NASA Astrophysics Data System (ADS)

    Ozhigov, A. Y.

    2009-03-01

    In this paper I show the importance of computer visualization in researching of many-particle quantum dynamics. Such a visualization becomes an indispensable illustrative tool for understanding the behavior of dynamic swarm-based quantum systems. It is also an important component of the corresponding simulation framework, and can simplify the studies of underlying algorithms for multi-particle quantum systems.

  3. Quantum dynamics at finite temperature: Time-dependent quantum Monte Carlo study

    NASA Astrophysics Data System (ADS)

    Christov, Ivan P.

    2016-08-01

    In this work we investigate the ground state and the dissipative quantum dynamics of interacting charged particles in an external potential at finite temperature. The recently devised time-dependent quantum Monte Carlo (TDQMC) method allows a self-consistent treatment of the system of particles together with bath oscillators first for imaginary-time propagation of Schrödinger type of equations where both the system and the bath converge to their finite temperature ground state, and next for real time calculation where the dissipative dynamics is demonstrated. In that context the application of TDQMC appears as promising alternative to the path-integral related techniques where the real time propagation can be a challenge.

  4. Importance of parametrizing constraints in quantum-mechanical variational calculations

    NASA Technical Reports Server (NTRS)

    Chung, Kwong T.; Bhatia, A. K.

    1992-01-01

    In variational calculations of quantum mechanics, constraints are sometimes imposed explicitly on the wave function. These constraints, which are deduced by physical arguments, are often not uniquely defined. In this work, the advantage of parametrizing constraints and letting the variational principle determine the best possible constraint for the problem is pointed out. Examples are carried out to show the surprising effectiveness of the variational method if constraints are parameterized. It is also shown that misleading results may be obtained if a constraint is not parameterized.

  5. [Large scale quantum chemical calculation for drug discovery].

    PubMed

    Kitaura, Kazuo

    2011-01-01

    Due to the increase in computer power and the development of computational methods, it becomes possible to perform quantum mechanical calculations of very large molecules such as proteins that were previously exclusively treated with classical force field methods. We have developed the fragment molecular orbital (FMO) method aimed at biomolecular applications. One of the important applications of the method is in structure-based drug design because it provides accurate descriptions of various non-bonded interactions between a protein and its ligand. In this article, the FMO method will be described as well as its applications to the analysis of protein-ligand binding. PMID:21804319

  6. A Calculation of Cosmological Scale from Quantum Coherence

    SciTech Connect

    Lindesay, J

    2004-07-23

    We use general arguments to examine the energy scales for which a quantum coherent description of gravitating quantum energy units is necessary. The cosmological dark energy density is expected to decouple from the Friedman-Lemaitre energy density when the Friedman-Robertson-Walker scale expansion becomes sub-luminal at R = c, at which time the usual microscopic interactions of relativistic quantum mechanics (QED, QCD, etc) open new degrees of freedom. We assume that these microscopic interactions cannot signal with superluminal exchanges, only superluminal quantum correlations. The expected gravitational vacuum energy density at that scale would be expected to freeze out due to the loss of gravitational coherence. We define the vacuum energy which generates this cosmological constant to be that of a zero temperature Bose condensate at this gravitational de-coherence scale. We presume a universality throughout the universe in the available degrees of freedom determined by fundamental constants during its evolution. Examining the reverse evolution of the universe from the present, long before reaching Planck scale dynamics one expects major modifications from the de-coherent thermal equations of state, suggesting that the pre-coherent phase has global coherence properties. Since the arguments presented involve primarily counting of degrees of freedom, we expect the statistical equilibrium states of causally disconnected regions of space to be independently identical. Thus, there is no horizon problem associated with the lack of causal influences between spatially separated regions in this approach. The scale of the amplitude of fluctuations produced during de-coherence of cosmological vacuum energy are found to evolve to values consistent with those observed in cosmic microwave background radiation and galactic clustering.

  7. Quantum Monte Carlo Calculations of Nucleon-Nucleus Scattering

    NASA Astrophysics Data System (ADS)

    Wiringa, R. B.; Nollett, Kenneth M.; Pieper, Steven C.; Brida, I.

    2009-10-01

    We report recent quantum Monte Carlo (variational and Green's function) calculations of elastic nucleon-nucleus scattering. We are adding the cases of proton-^4He, neutron-^3H and proton-^3He scattering to a previous GFMC study of neutron-^4He scattering [1]. To do this requires generalizing our methods to include long-range Coulomb forces and to treat coupled channels. The two four-body cases can be compared to other accurate four-body calculational methods such as the AGS equations and hyperspherical harmonic expansions. We will present results for the Argonne v18 interaction alone and with Urbana and Illinois three-nucleon potentials. [4pt] [1] K.M. Nollett, S. C. Pieper, R.B. Wiringa, J. Carlson, and G.M. Hale, Phys. Rev. Lett. 99, 022502 (2007)

  8. Quantum states of confined hydrogen plasma species: Monte Carlo calculations

    NASA Astrophysics Data System (ADS)

    Micca Longo, G.; Longo, S.; Giordano, D.

    2015-12-01

    The diffusion Monte Carlo method with symmetry-based state selection is used to calculate the quantum energy states of \\text{H}2+ confined into potential barriers of atomic dimensions (a model for these ions in solids). Special solutions are employed, permitting one to obtain satisfactory results with rather simple native code. As a test case, {{}2}{{\\Pi}u} and {{}2}{{\\Pi}g} states of \\text{H}2+ ions under spherical confinement are considered. The results are interpreted using the correlation of \\text{H}2+ states to atomic orbitals of H atoms lying on the confining surface and perturbation calculations. The method is straightforwardly applied to cavities of any shape and different hydrogen plasma species (at least one-electron ones, including H) for future studies with real crystal symmetries.

  9. Quantum turbulence visualized by particle dynamics

    NASA Astrophysics Data System (ADS)

    La Mantia, M.; Skrbek, L.

    2014-07-01

    The Lagrangian dynamics of micrometer-sized solid particles of hydrogen and deuterium is investigated in thermal counterflow of superfluid He4 at length scales ℓexp straddling about two orders of magnitude across the average distance ℓ between quantized vortices by using the particle tracking velocimetry technique. The normalized probability distribution functions of the particle velocities and accelerations change from the shapes typical of quantum turbulence, characterized by power-law tails, at length scales ℓexp≲ℓ, to forms similar to those obtained in classical turbulent flows, at ℓexp≳ℓ, although the power-law behavior of the acceleration distribution tails is less clear than that observed for the particle velocities. Moreover, the acceleration distribution follows a nearly log-normal, classical-like shape, at ℓ ≲ℓexp≲Lint, where Lint denotes the integral length scale, providing thus, within the just defined inertial range, experimental evidence of the existence of classical-like, macroscopic vortical structures in thermal counterflow of superfluid He4, which is traditionally regarded as a quantum flow with no obvious classical analog. Additionally, we report our observations of the added mass effect in quantum turbulence and discuss them in the framework of a developed model of particle dynamics.

  10. Exact quantum dynamics study of the O{sup +}+H{sub 2}(v=0,j=0){yields}OH{sup +}+H ion-molecule reaction and comparison with quasiclassical trajectory calculations

    SciTech Connect

    Martinez, Rodrigo; Lucas, Josep M.; Gimenez, Xavier; Aguilar, Antonio; Gonzalez, Miguel

    2006-04-14

    The close-coupling hyperspherical (CCH) exact quantum method was used to study the title barrierless reaction up to a collision energy (E{sub T}) of 0.75 eV, and the results compared with quasiclassical trajectory (QCT) calculations to determine the importance of quantum effects. The CCH integral cross section decreased with E{sub T} and, although the QCT results were in general quite similar to the CCH ones, they presented a significant deviation from the CCH data within the 0.2-0.6 eV collision energy range, where the QCT method did not correctly describe the reaction probability. A very good accord between both methods was obtained for the OH{sup +} vibrational distribution, where no inversion of population was found. For the OH{sup +} rotational distributions, the agreement between the CCH and QCT results was not as good as in the vibrational case, but it was satisfactory in many conditions. The kk{sup '} angular distribution showed a preferential forward character, and the CCH method produced higher forward peaks than the QCT one. All the results were interpreted considering the potential energy surface and plots of a representative sampling of reactive trajectories.

  11. Nonequilibrium quantum dynamics in the condensed phase via the generalized quantum master equation

    NASA Astrophysics Data System (ADS)

    Zhang, Ming-Liang; Ka, Being J.; Geva, Eitan

    2006-07-01

    The Nakajima-Zwanzig generalized quantum master equation provides a general, and formally exact, prescription for simulating the reduced dynamics of a quantum system coupled to a quantum bath. In this equation, the memory kernel accounts for the influence of the bath on the system's dynamics, and the inhomogeneous term accounts for initial system-bath correlations. In this paper, we propose a new approach for calculating the memory kernel and inhomogeneous term for arbitrary initial state and system-bath coupling. The memory kernel and inhomogeneous term are obtained by numerically solving a single inhomogeneous Volterra equation of the second kind for each. The new approach can accommodate a very wide range of projection operators, and requires projection-free two-time correlation functions as input. An application to the case of a two-state system with diagonal coupling to an arbitrary bath is described in detail. Finally, the utility and self-consistency of the formalism are demonstrated by an explicit calculation on a spin-boson model.

  12. Quantum Monte Carlo calculations applied to magnetic molecules

    NASA Astrophysics Data System (ADS)

    Engelhardt, Larry Paul

    In this dissertation, we have implemented a quantum Monte Carlo (QMC) algorithm, and have used it to perform calculations for a variety of finite Heisenberg spin systems. A detailed description of the QMC method has been provided, which is followed by applications of the method to various systems. These applications begin with a detailed analysis of the (calculated) equilibrium magnetization and magnetic susceptibility for a number of Heisenberg Hamiltonians. In particular, we have studied the dependence of these quantities on intrinsic spin s, and have quantified the approach to the classical (s → infinity) limit. These results are not specific to a particular physical system, but are potentially applicable to many systems. We have also analyzed four recently synthesized species of magnetic molecules, each of which is theoretically challenging to the methods that are normally used for such analyses. Using the QMC method, we have distinguished the microscopic (exchange) parameters that describe the interactions in each of these magnetic molecules, and, based upon these parameters, we have made predictions for future experiments. The well-known "negative sign problem" (NSP) can be problematic for QMC calculations. However, for some systems, our analysis was able to proceed despite the NSP. For other systems, this is not the cases, so we have clearly indicated when the NSP is, and is not, insurmountable for these types of calculations.

  13. Quantum corrections to inflaton and curvaton dynamics

    SciTech Connect

    Markkanen, Tommi; Tranberg, Anders E-mail: anders.tranberg@nbi.dk

    2012-11-01

    We compute the fully renormalized one-loop effective action for two interacting and self-interacting scalar fields in FRW space-time. We then derive and solve the quantum corrected equations of motion both for fields that dominate the energy density (such as an inflaton) and fields that do not (such as a subdominant curvaton). In particular, we introduce quantum corrected Friedmann equations that determine the evolution of the scale factor. We find that in general, gravitational corrections are negligible for the field dynamics. For the curvaton-type fields this leaves only the effect of the flat-space Coleman-Weinberg-type effective potential, and we find that these can be significant. For the inflaton case, both the corrections to the potential and the Friedmann equations can lead to behaviour very different from the classical evolution. Even to the point that inflation, although present at tree level, can be absent at one-loop order.

  14. Isotropy and control of dissipative quantum dynamics

    NASA Astrophysics Data System (ADS)

    Dive, Benjamin; Burgarth, Daniel; Mintert, Florian

    2016-07-01

    We investigate the problem of what evolutions an open quantum system described by a time-local master equation can undergo with universal coherent controls. A series of conditions is given which exclude channels from being reachable by any unitary controls, assuming that the coupling to the environment is not being modified. These conditions primarily arise by defining decay rates for the generator of the dynamics of the open system, and then showing that controlling the system can only make these rates more isotropic. This forms a series of constraints on the shape and nonunitality of allowed evolutions, as well as an expression for the time required to reach a given goal. We give numerical examples of the usefulness of these criteria and explore some similarities they have with quantum thermodynamics.

  15. The effect of molecular dynamics sampling on the calculated observable gas-phase structures.

    PubMed

    Tikhonov, Denis S; Otlyotov, Arseniy A; Rybkin, Vladimir V

    2016-07-21

    In this study, we compare the performance of various ab initio molecular dynamics (MD) sampling methods for the calculation of the observable vibrationally-averaged gas-phase structures of benzene, naphthalene and anthracene molecules. Nose-Hoover (NH), canonical and quantum generalized-Langevin-equation (GLE) thermostats as well as the a posteriori quantum correction to the classical trajectories have been tested and compared to the accurate path-integral molecular dynamics (PIMD), static anharmonic vibrational calculations as well as to the experimental gas electron diffraction data. Classical sampling methods neglecting quantum effects (NH and canonical GLE thermostats) dramatically underestimate vibrational amplitudes for the bonded atom pairs, both C-H and C-C, the resulting radial distribution functions exhibit nonphysically narrow peaks. This deficiency is almost completely removed by taking the quantum effects on the nuclei into account. The quantum GLE thermostat and a posteriori correction to the canonical GLE and NH thermostatted trajectories capture most vibrational quantum effects and closely reproduce computationally expensive PIMD and experimental radial distribution functions. These methods are both computationally feasible and accurate and are therefore recommended for calculations of the observable gas-phase structures. A good performance of the quantum GLE thermostat for the gas-phase calculations is encouraging since its parameters have been originally fitted for the condensed-phase calculations. Very accurate molecular structures can be predicted by combining the equilibrium geometry obtained at a high level of electronic structure theory with vibrational amplitudes and corrections calculated using MD driven by a lower level of electronic structure theory. PMID:27331660

  16. Open systems dynamics for propagating quantum fields

    NASA Astrophysics Data System (ADS)

    Baragiola, Ben Quinn

    In this dissertation, I explore interactions between matter and propagating light. The electromagnetic field is modeled as a Markovian reservoir of quantum harmonic oscillators successively streaming past a quantum system. Each weak and fleeting interaction entangles the light and the system, and the light continues its course. In the context of quantum tomography or metrology one attempts, using measure- ments of the light, to extract information about the quantum state of the system. An inevitable consequence of these measurements is a disturbance of the system's quantum state. These ideas focus on the system and regard the light as ancillary. It serves its purpose as a probe or as a mechanism to generate interesting dynamics or system states but is eventually traced out, leaving the reduced quantum state of the system as the primary mathematical subject. What, then, when the state of light itself harbors intrinsic self-entanglement? One such set of states, those where a traveling wave packet is prepared with a defi- nite number of photons, is a focal point of this dissertation. These N-photon states are ideal candidates as couriers in quantum information processing device. In con- trast to quasi-classical states, such as coherent or thermal fields, N-photon states possess temporal mode entanglement, and local interactions in time have nonlocal consequences. The reduced state of a system probed by an N-photon state evolves in a non-Markovian way, and to describe its dynamics one is obliged to keep track of the field's evolution. I present a method to do this for an arbitrary quantum system using a set of coupled master equations. Many models set aside spatial degrees of freedom as an unnecessary complicating factor. By doing so the precision of predictions is limited. Consider a ensemble of cold, trapped atomic spins dispersively probed by a paraxial laser beam. Atom-light coupling across the ensemble is spatially inhomogeneous as is the radiation pattern of

  17. Quantum Monte Carlo Calculations Applied to Magnetic Molecules

    SciTech Connect

    Larry Engelhardt

    2006-08-09

    We have calculated the equilibrium thermodynamic properties of Heisenberg spin systems using a quantum Monte Carlo (QMC) method. We have used some of these systems as models to describe recently synthesized magnetic molecules, and-upon comparing the results of these calculations with experimental data-have obtained accurate estimates for the basic parameters of these models. We have also performed calculations for other systems that are of more general interest, being relevant both for existing experimental data and for future experiments. Utilizing the concept of importance sampling, these calculations can be carried out in an arbitrarily large quantum Hilbert space, while still avoiding any approximations that would introduce systematic errors. The only errors are statistical in nature, and as such, their magnitudes are accurately estimated during the course of a simulation. Frustrated spin systems present a major challenge to the QMC method, nevertheless, in many instances progress can be made. In this chapter, the field of magnetic molecules is introduced, paying particular attention to the characteristics that distinguish magnetic molecules from other systems that are studied in condensed matter physics. We briefly outline the typical path by which we learn about magnetic molecules, which requires a close relationship between experiments and theoretical calculations. The typical experiments are introduced here, while the theoretical methods are discussed in the next chapter. Each of these theoretical methods has a considerable limitation, also described in Chapter 2, which together serve to motivate the present work. As is shown throughout the later chapters, the present QMC method is often able to provide useful information where other methods fail. In Chapter 3, the use of Monte Carlo methods in statistical physics is reviewed, building up the fundamental ideas that are necessary in order to understand the method that has been used in this work. With these

  18. Quantum Monte Carlo calculations of A=8 nuclei

    SciTech Connect

    Wiringa, R. B.; Pieper, Steven C.; Carlson, J.; Pandharipande, V. R.

    2000-07-01

    We report quantum Monte Carlo calculations of ground and low-lying excited states for A=8 nuclei using a realistic Hamiltonian containing the Argonne v{sub 18} two-nucleon and Urbana IX three-nucleon potentials. The calculations begin with correlated eight-body wave functions that have a filled {alpha}-like core and four p-shell nucleons LS coupled to the appropriate (J{sup {pi}};T) quantum numbers for the state of interest. After optimization, these variational wave functions are used as input to a Green's function Monte Carlo calculation made with a new constrained path algorithm. We find that the Hamiltonian produces a {sup 8}Be ground state that is within 2 MeV of the experimental resonance, but the other eight-body energies are progressively worse as the neutron-proton asymmetry increases. The {sup 8}Li ground state is stable against breakup into subclusters, but the {sup 8}He ground state is not. The excited state spectra are in fair agreement with experiment, with both the single-particle behavior of {sup 8}He and {sup 8}Li and the collective rotational behavior of {sup 8}Be being reproduced. We also examine energy differences in the T=1,2 isomultiplets and isospin-mixing matrix elements in the excited states of {sup 8}Be. Finally, we present densities, momentum distributions, and studies of the intrinsic shapes of these nuclei, with {sup 8}Be exhibiting a definite 2{alpha} cluster structure. (c) 2000 The American Physical Society.

  19. Feynman’s clock, a new variational principle, and parallel-in-time quantum dynamics

    PubMed Central

    McClean, Jarrod R.; Parkhill, John A.; Aspuru-Guzik, Alán

    2013-01-01

    We introduce a discrete-time variational principle inspired by the quantum clock originally proposed by Feynman and use it to write down quantum evolution as a ground-state eigenvalue problem. The construction allows one to apply ground-state quantum many-body theory to quantum dynamics, extending the reach of many highly developed tools from this fertile research area. Moreover, this formalism naturally leads to an algorithm to parallelize quantum simulation over time. We draw an explicit connection between previously known time-dependent variational principles and the time-embedded variational principle presented. Sample calculations are presented, applying the idea to a hydrogen molecule and the spin degrees of freedom of a model inorganic compound, demonstrating the parallel speedup of our method as well as its flexibility in applying ground-state methodologies. Finally, we take advantage of the unique perspective of this variational principle to examine the error of basis approximations in quantum dynamics. PMID:24062428

  20. High fidelity quantum memory via dynamical decoupling: theory and experiment

    NASA Astrophysics Data System (ADS)

    Peng, Xinhua; Suter, Dieter; Lidar, Daniel A.

    2011-08-01

    Quantum information processing requires overcoming decoherence—the loss of 'quantumness' due to the inevitable interaction between the quantum system and its environment. One approach towards a solution is quantum dynamical decoupling—a method employing strong and frequent pulses applied to the qubits. Here we report on the first experimental test of the concatenated dynamical decoupling (CDD) scheme, which invokes recursively constructed pulse sequences. Using nuclear magnetic resonance, we demonstrate a near order of magnitude improvement in the decay time of stored quantum states. In conjunction with recent results on high fidelity quantum gates using CDD, our results suggest that quantum dynamical decoupling should be used as a first layer of defense against decoherence in quantum information processing implementations, and can be a stand-alone solution in the right parameter regime.

  1. Quantum walk coherences on a dynamical percolation graph

    NASA Astrophysics Data System (ADS)

    Elster, Fabian; Barkhofen, Sonja; Nitsche, Thomas; Novotný, Jaroslav; Gábris, Aurél; Jex, Igor; Silberhorn, Christine

    2015-08-01

    Coherent evolution governs the behaviour of all quantum systems, but in nature it is often subjected to influence of a classical environment. For analysing quantum transport phenomena quantum walks emerge as suitable model systems. In particular, quantum walks on percolation structures constitute an attractive platform for studying open system dynamics of random media. Here, we present an implementation of quantum walks differing from the previous experiments by achieving dynamical control of the underlying graph structure. We demonstrate the evolution of an optical time-multiplexed quantum walk over six double steps, revealing the intricate interplay between the internal and external degrees of freedom. The observation of clear non-Markovian signatures in the coin space testifies the high coherence of the implementation and the extraordinary degree of control of all system parameters. Our work is the proof-of-principle experiment of a quantum walk on a dynamical percolation graph, paving the way towards complex simulation of quantum transport in random media.

  2. Monte Carlo techniques for real-time quantum dynamics

    SciTech Connect

    Dowling, Mark R. . E-mail: dowling@physics.uq.edu.au; Davis, Matthew J.; Drummond, Peter D.; Corney, Joel F.

    2007-01-10

    The stochastic-gauge representation is a method of mapping the equation of motion for the quantum mechanical density operator onto a set of equivalent stochastic differential equations. One of the stochastic variables is termed the 'weight', and its magnitude is related to the importance of the stochastic trajectory. We investigate the use of Monte Carlo algorithms to improve the sampling of the weighted trajectories and thus reduce sampling error in a simulation of quantum dynamics. The method can be applied to calculations in real time, as well as imaginary time for which Monte Carlo algorithms are more-commonly used. The Monte-Carlo algorithms are applicable when the weight is guaranteed to be real, and we demonstrate how to ensure this is the case. Examples are given for the anharmonic oscillator, where large improvements over stochastic sampling are observed.

  3. Numerically Exact Dynamics of Functional Quantum Systems - Applications to GaAs Quantum Dot Qubits and 2-DIMENSIONAL Spectra of Very Large Photosyntheitc Complexes

    NASA Astrophysics Data System (ADS)

    Dattani, Nikesh S.

    2013-06-01

    Functional quantum systems is an emerging research field which includes quantum engineering (the design of technologies that make use of quantum mechanics to outperform their classical counterparts, such as quantum computers, quantum communication devices, quantum thermometers, quantum telescopes, etc.) and the study of natural processes where quantum mechanics provides some improvement that cannot be realized with classical mechanics (possible examples are photosynthesis, animal navigation, the sense of smell, etc.). Being able to predict how a quantum mechanical system changes (ie, how its density matrix changes), given its hamiltonian, is paramount in quantum engineering as one needs to know which hamiltonian will give the desired outcome. Likewise, being able to predict density matrix dynamics in natural systems can help in understanding the system's mechanism, in controlling the system's processes, and can be helpful if designing a technology which attempts to mimic a natural process. State of the art techniques for calculating density matrix dynamics of functional quantum systems in real-time, and with numerically exact accuracy, have been developed over the last year. These techniques will be presented, followed by applications for quantum dot based quantum computing, and for calculating the 2D spectra of large biological systems.

  4. Coarse grained open system quantum dynamics

    SciTech Connect

    Thanopulos, Ioannis; Brumer, Paul; Shapiro, Moshe

    2008-11-21

    We show that the quantum dynamics of a system comprised of a subspace Q coupled to a larger subspace P can be recast as a reduced set of 'coarse grained' ordinary differential equations with constant coefficients. These equations can be solved by a single diagonalization of a general complex matrix. The method makes no assumptions about the strength of the couplings between the Q and the P subspaces, nor is there any limitation on the initial population in P. The utility of the method is demonstrated via computations in three following areas: molecular compounds, photonic materials, and condensed phases.

  5. Colloquium: Non-Markovian dynamics in open quantum systems

    NASA Astrophysics Data System (ADS)

    Breuer, Heinz-Peter; Laine, Elsi-Mari; Piilo, Jyrki; Vacchini, Bassano

    2016-04-01

    The dynamical behavior of open quantum systems plays a key role in many applications of quantum mechanics, examples ranging from fundamental problems, such as the environment-induced decay of quantum coherence and relaxation in many-body systems, to applications in condensed matter theory, quantum transport, quantum chemistry, and quantum information. In close analogy to a classical Markovian stochastic process, the interaction of an open quantum system with a noisy environment is often modeled phenomenologically by means of a dynamical semigroup with a corresponding time-independent generator in Lindblad form, which describes a memoryless dynamics of the open system typically leading to an irreversible loss of characteristic quantum features. However, in many applications open systems exhibit pronounced memory effects and a revival of genuine quantum properties such as quantum coherence, correlations, and entanglement. Here recent theoretical results on the rich non-Markovian quantum dynamics of open systems are discussed, paying particular attention to the rigorous mathematical definition, to the physical interpretation and classification, as well as to the quantification of quantum memory effects. The general theory is illustrated by a series of physical examples. The analysis reveals that memory effects of the open system dynamics reflect characteristic features of the environment which opens a new perspective for applications, namely, to exploit a small open system as a quantum probe signifying nontrivial features of the environment it is interacting with. This Colloquium further explores the various physical sources of non-Markovian quantum dynamics, such as structured environmental spectral densities, nonlocal correlations between environmental degrees of freedom, and correlations in the initial system-environment state, in addition to developing schemes for their local detection. Recent experiments addressing the detection, quantification, and control of

  6. Using the Chebychev expansion in quantum transport calculations

    SciTech Connect

    Popescu, Bogdan; Rahman, Hasan; Kleinekathöfer, Ulrich

    2015-04-21

    Irradiation by laser pulses and a fluctuating surrounding liquid environment can, for example, lead to time-dependent effects in the transport through molecular junctions. From the theoretical point of view, time-dependent theories of quantum transport are still challenging. In one of these existing transport theories, the energy-dependent coupling between molecule and leads is decomposed into Lorentzian functions. This trick has successfully been combined with quantum master approaches, hierarchical formalisms, and non-equilibrium Green’s functions. The drawback of this approach is, however, its serious limitation to certain forms of the molecule-lead coupling and to higher temperatures. Tian and Chen [J. Chem. Phys. 137, 204114 (2012)] recently employed a Chebychev expansion to circumvent some of these latter problems. Here, we report on a similar approach also based on the Chebychev expansion but leading to a different set of coupled differential equations using the fact that a derivative of a zeroth-order Bessel function can again be given in terms of Bessel functions. Test calculations show the excellent numerical accuracy and stability of the presented formalism. The time span for which this Chebychev expansion scheme is valid without any restrictions on the form of the spectral density or temperature can be determined a priori.

  7. Variational quantum Monte Carlo calculations for solid surfaces

    SciTech Connect

    Bahnsen, R.; Eckstein, H.; Schattke, W.; Fitzer, N.; Redmer, R.

    2001-06-15

    Quantum Monte Carlo methods have proven to predict atomic and bulk properties of light and nonlight elements with high accuracy. Here we report on variational quantum Monte Carlo (VMC) calculations for solid surfaces. Taking the boundary condition for the simulation from a finite-layer geometry, the Hamiltonian, including a nonlocal pseudopotential, is cast in a layer-resolved form and evaluated with a two-dimensional Ewald summation technique. The exact cancellation of all jellium contributions to the Hamiltonian is ensured. The many-body trial wave function consists of a Slater determinant with parametrized localized orbitals and a Jastrow factor with a common two-body term plus an additional confinement term representing further variational freedom to take into account the existence of the surface. We present results for the ideal (110) surface of gallium arsenide for different system sizes. With the optimized trial wave function, we determine some properties related to a solid surface to illustrate that VMC techniques provide reasonable results under full inclusion of many-body effects at solid surfaces.

  8. Performance of quantum Monte Carlo for calculating molecular bond lengths

    NASA Astrophysics Data System (ADS)

    Cleland, Deidre M.; Per, Manolo C.

    2016-03-01

    This work investigates the accuracy of real-space quantum Monte Carlo (QMC) methods for calculating molecular geometries. We present the equilibrium bond lengths of a test set of 30 diatomic molecules calculated using variational Monte Carlo (VMC) and diffusion Monte Carlo (DMC) methods. The effect of different trial wavefunctions is investigated using single determinants constructed from Hartree-Fock (HF) and Density Functional Theory (DFT) orbitals with LDA, PBE, and B3LYP functionals, as well as small multi-configurational self-consistent field (MCSCF) multi-determinant expansions. When compared to experimental geometries, all DMC methods exhibit smaller mean-absolute deviations (MADs) than those given by HF, DFT, and MCSCF. The most accurate MAD of 3 ± 2 × 10-3 Å is achieved using DMC with a small multi-determinant expansion. However, the more computationally efficient multi-determinant VMC method has a similar MAD of only 4.0 ± 0.9 × 10-3 Å, suggesting that QMC forces calculated from the relatively simple VMC algorithm may often be sufficient for accurate molecular geometries.

  9. Quantum Chemical Calculations Resolved Identification of Methylnitrocatechols in Atmospheric Aerosols.

    PubMed

    Frka, Sanja; Šala, Martin; Kroflič, Ana; Huš, Matej; Čusak, Alen; Grgić, Irena

    2016-06-01

    Methylnitrocatechols (MNCs) are secondary organic aerosol (SOA) tracers and major contributors to atmospheric brown carbon; however, their formation and aging processes in atmospheric waters are unknown. To investigate the importance of aqueous-phase electrophilic substitution of 3-methylcatechol with nitronium ion (NO2(+)), we performed quantum calculations of their favorable pathways. The calculations predicted the formation of 3-methyl-5-nitrocatechol (3M5NC), 3-methyl-4-nitrocatechol (3M4NC), and a negligible amount of 3-methyl-6-nitrocatechol (3M6NC). MNCs in atmospheric PM2 samples were further inspected by LC/(-)ESI-MS/MS using commercial as well as de novo synthesized authentic standards. We detected 3M5NC and, for the first time, 3M4NC. In contrast to previous reports, 3M6NC was not observed. Agreement between calculated and observed 3M5NC/3M4NC ratios cannot unambiguously confirm the electrophilic mechanism as the exclusive formation pathway of MNCs in aerosol water. However, the examined nitration by NO2(+) is supported by (1) the absence of 3M6NC in the ambient aerosols analyzed and (2) the constant 3M5NC/3M4NC ratio in field aerosol samples, which indicates their common formation pathway. The magnitude of error one could make by incorrectly identifying 3M4NC as 3M6NC in ambient aerosols was also assessed, suggesting the importance of evaluating the literature regarding MNCs with special care. PMID:27136117

  10. Pseudopotentials for quantum Monte Carlo calculations of transition metal oxides

    NASA Astrophysics Data System (ADS)

    Krogel, Jaron; Santana, Juan; Kent, Paul; Reboredo, Fernando

    2015-03-01

    Quantum Monte Carlo calculations of transition metal oxides are partially limited by the availability of high quality pseudopotentials that are both accurate in QMC and compatible with major electronic structure codes, e.g. by not being overly hard in the standard planewave basis. Following insight gained from recent GW calculations, a set of neon core pseudopotentials with small cutoff radii have been created for the early transition metal elements Sc to Zn within the local density approximation of DFT. The pseudopotentials have been tested for energy consistency within QMC by calculating the first through fourth ionization potentials of the isolated transition metal (TM) atoms and the binding curve of each TM-O dimer. The vast majority of the ionization potentials fall within 0.3 eV of the experimental values, with exceptions occurring mainly for atoms with multiple unpaired d electrons where multireference effects are the strongest. The equilibrium bond lengths of the dimers are within 1% of experimental values and the binding energy errors are typically less than 0.3 eV. Given the uniform treatment of the core, the larger deviations occasionally observed may primarily reflect the limitations of a Slater-Jastrow trial wavefunction. This work is supported by the Materials Sciences & Engineering Division of the Office of Basic Energy Sciences, U.S. DOE. Research by PRCK was conducted at the Center for Nanophase Materials Sciences, which is a DOE Office of Science User Facility.

  11. Conformational analysis of small molecules: NMR and quantum mechanics calculations.

    PubMed

    Tormena, Cláudio F

    2016-08-01

    This review deals with conformational analysis in small organic molecules, and describes the stereoelectronic interactions responsible for conformational stability. Conformational analysis is usually performed using NMR spectroscopy through measurement of coupling constants at room or low temperature in different solvents to determine the populations of conformers in solution. Quantum mechanical calculations are used to address the interactions responsible for conformer stability. The conformational analysis of a large number of small molecules is described, using coupling constant measurements in different solvents and at low temperature, as well as recent applications of through-space and through-hydrogen bond coupling constants JFH as tools for the conformational analysis of fluorinated molecules. Besides NMR parameters, stereoelectronic interactions such as conjugative, hyperconjugative, steric and intramolecular hydrogen bond interactions involved in conformational preferences are discussed. PMID:27573182

  12. Vibrational spectra and quantum mechanical calculations of antiretroviral drugs: Nevirapine

    NASA Astrophysics Data System (ADS)

    Ayala, A. P.; Siesler, H. W.; Wardell, S. M. S. V.; Boechat, N.; Dabbene, V.; Cuffini, S. L.

    2007-02-01

    Nevirapine (11-cyclopropyl-5,11-dihydro-4-methyl-6H-dipyrido[3,2-b:2',3'e][1,4]diazepin-6-one) is an antiretroviral drug belonging to the class of the non-nucleoside inhibitors of the HIV-1 virus reverse transcriptase. As most of this kind of antiretroviral drugs, nevirapine displays a butterfly-like conformation which is preserved in complexes with the HIV-1 reverse transcriptase. In this work, we present a detailed vibrational spectroscopy investigation of nevirapine by using mid-infrared, near-infrared, and Raman spectroscopies. These data are supported by quantum mechanical calculations, which allow us to characterize completely the vibrational spectra of this compound. Based on these results, we discuss the correlation between the vibrational modes and the crystalline structure of the most stable form of nevirapine.

  13. QTAIM Analysis in the Context of Quasirelativistic Quantum Calculations.

    PubMed

    Pilmé, Julien; Renault, Eric; Bassal, Fadel; Amaouch, Mohamed; Montavon, Gilles; Galland, Nicolas

    2014-11-11

    Computational chemistry currently lacks ad hoc tools for probing the nature of chemical bonds in heavy and superheavy-atom systems where the consideration of spin-orbit coupling (SOC) effects is mandatory. We report an implementation of the Quantum Theory of Atoms-In-Molecules in the framework of two-component relativistic calculations. Used in conjunction with the topological analysis of the Electron Localization Function, we show for astatine (At) species that SOC significantly lowers At electronegativity and boosts its propensity to make charge-shift bonds. Relativistic spin-dependent effects are furthermore able to change some bonds from mainly covalent to charge-shift type. The implication of the disclosed features regarding the rationalization of the labeling protocols used in nuclear medicine for (211)At radioisotope nicely illustrates the potential of the introduced methodology for investigating the chemistry of (super)heavy elements. PMID:26584370

  14. Quantum dynamics of a plane pendulum

    SciTech Connect

    Leibscher, Monika; Schmidt, Burkhard

    2009-07-15

    A semianalytical approach to the quantum dynamics of a plane pendulum is developed, based on Mathieu functions which appear as stationary wave functions. The time-dependent Schroedinger equation is solved for pendular analogs of coherent and squeezed states of a harmonic oscillator, induced by instantaneous changes of the periodic potential energy function. Coherent pendular states are discussed between the harmonic limit for small displacements and the inverted pendulum limit, while squeezed pendular states are shown to interpolate between vibrational and free rotational motion. In the latter case, full and fractional revivals as well as spatiotemporal structures in the time evolution of the probability densities (quantum carpets) are quantitatively analyzed. Corresponding expressions for the mean orientation are derived in terms of Mathieu functions in time. For periodic double well potentials, different revival schemes, and different quantum carpets are found for the even and odd initial states forming the ground tunneling doublet. Time evolution of the mean alignment allows the separation of states with different parity. Implications for external (rotational) and internal (torsional) motion of molecules induced by intense laser fields are discussed.

  15. Fragment quantum mechanical calculation of proteins and its applications.

    PubMed

    He, Xiao; Zhu, Tong; Wang, Xianwei; Liu, Jinfeng; Zhang, John Z H

    2014-09-16

    Conspectus The desire to study molecular systems that are much larger than what the current state-of-the-art ab initio or density functional theory methods could handle has naturally led to the development of novel approximate methods, including semiempirical approaches, reduced-scaling methods, and fragmentation methods. The major computational limitation of ab initio methods is the scaling problem, because the cost of ab initio calculation scales nth power or worse with system size. In the past decade, the fragmentation approach based on chemical locality has opened a new door for developing linear-scaling quantum mechanical (QM) methods for large systems and for applications to large molecular systems such as biomolecules. The fragmentation approach is highly attractive from a computational standpoint. First, the ab initio calculation of individual fragments can be conducted almost independently, which makes it suitable for massively parallel computations. Second, the electron properties, such as density and energy, are typically combined in a linear fashion to reproduce those for the entire molecular system, which makes the overall computation scale linearly with the size of the system. In this Account, two fragmentation methods and their applications to macromolecules are described. They are the electrostatically embedded generalized molecular fractionation with conjugate caps (EE-GMFCC) method and the automated fragmentation quantum mechanics/molecular mechanics (AF-QM/MM) approach. The EE-GMFCC method is developed from the MFCC approach, which was initially used to obtain accurate protein-ligand QM interaction energies. The main idea of the MFCC approach is that a pair of conjugate caps (concaps) is inserted at the location where the subsystem is divided by cutting the chemical bond. In addition, the pair of concaps is fused to form molecular species such that the overcounted effect from added concaps can be properly removed. By introducing the electrostatic

  16. Large Scale Electronic Structure Calculations using Quantum Chemistry Methods

    NASA Astrophysics Data System (ADS)

    Scuseria, Gustavo E.

    1998-03-01

    This talk will address our recent efforts in developing fast, linear scaling electronic structure methods for large scale applications. Of special importance is our fast multipole method( M. C. Strain, G. E. Scuseria, and M. J. Frisch, Science 271), 51 (1996). (FMM) for achieving linear scaling for the quantum Coulomb problem (GvFMM), the traditional bottleneck in quantum chemistry calculations based on Gaussian orbitals. Fast quadratures(R. E. Stratmann, G. E. Scuseria, and M. J. Frisch, Chem. Phys. Lett. 257), 213 (1996). combined with methods that avoid the Hamiltonian diagonalization( J. M. Millam and G. E. Scuseria, J. Chem. Phys. 106), 5569 (1997) have resulted in density functional theory (DFT) programs that can be applied to systems containing many hundreds of atoms and ---depending on computational resources or level of theory-- to many thousands of atoms.( A. D. Daniels, J. M. Millam and G. E. Scuseria, J. Chem. Phys. 107), 425 (1997). Three solutions for the diagonalization bottleneck will be analyzed and compared: a conjugate gradient density matrix search (CGDMS), a Hamiltonian polynomial expansion of the density matrix, and a pseudo-diagonalization method. Besides DFT, our near-field exchange method( J. C. Burant, G. E. Scuseria, and M. J. Frisch, J. Chem. Phys. 105), 8969 (1996). for linear scaling Hartree-Fock calculations will be discussed. Based on these improved capabilities, we have also developed programs to obtain vibrational frequencies (via analytic energy second derivatives) and excitation energies (through time-dependent DFT) of large molecules like porphyn or C_70. Our GvFMM has been extended to periodic systems( K. N. Kudin and G. E. Scuseria, Chem. Phys. Lett., in press.) and progress towards a Gaussian-based DFT and HF program for polymers and solids will be reported. Last, we will discuss our progress on a Laplace-transformed \\cal O(N^2) second-order pertubation theory (MP2) method.

  17. Dynamical Causal Modeling from a Quantum Dynamical Perspective

    NASA Astrophysics Data System (ADS)

    Demiralp, Emre; Demiralp, Metin

    2010-09-01

    Recent research suggests that any set of first order linear vector ODEs can be converted to a set of specific vector ODEs adhering to what we have called "Quantum Harmonical Form (QHF)". QHF has been developed using a virtual quantum multi harmonic oscillator system where mass and force constants are considered to be time variant and the Hamiltonian is defined as a conic structure over positions and momenta to conserve the Hermiticity. As described in previous works, the conversion to QHF requires the matrix coefficient of the first set of ODEs to be a normal matrix. In this paper, this limitation is circumvented using a space extension approach expanding the potential applicability of this method. Overall, conversion to QHF allows the investigation of a set of ODEs using mathematical tools available to the investigation of the physical concepts underlying quantum harmonic oscillators. The utility of QHF in the context of dynamical systems and dynamical causal modeling in behavioral and cognitive neuroscience is briefly discussed.

  18. Dynamical Causal Modeling from a Quantum Dynamical Perspective

    SciTech Connect

    Demiralp, Emre; Demiralp, Metin

    2010-09-30

    Recent research suggests that any set of first order linear vector ODEs can be converted to a set of specific vector ODEs adhering to what we have called ''Quantum Harmonical Form (QHF)''. QHF has been developed using a virtual quantum multi harmonic oscillator system where mass and force constants are considered to be time variant and the Hamiltonian is defined as a conic structure over positions and momenta to conserve the Hermiticity. As described in previous works, the conversion to QHF requires the matrix coefficient of the first set of ODEs to be a normal matrix. In this paper, this limitation is circumvented using a space extension approach expanding the potential applicability of this method. Overall, conversion to QHF allows the investigation of a set of ODEs using mathematical tools available to the investigation of the physical concepts underlying quantum harmonic oscillators. The utility of QHF in the context of dynamical systems and dynamical causal modeling in behavioral and cognitive neuroscience is briefly discussed.

  19. Modeling quantum fluid dynamics at nonzero temperatures

    PubMed Central

    Berloff, Natalia G.; Brachet, Marc; Proukakis, Nick P.

    2014-01-01

    The detailed understanding of the intricate dynamics of quantum fluids, in particular in the rapidly growing subfield of quantum turbulence which elucidates the evolution of a vortex tangle in a superfluid, requires an in-depth understanding of the role of finite temperature in such systems. The Landau two-fluid model is the most successful hydrodynamical theory of superfluid helium, but by the nature of the scale separations it cannot give an adequate description of the processes involving vortex dynamics and interactions. In our contribution we introduce a framework based on a nonlinear classical-field equation that is mathematically identical to the Landau model and provides a mechanism for severing and coalescence of vortex lines, so that the questions related to the behavior of quantized vortices can be addressed self-consistently. The correct equation of state as well as nonlocality of interactions that leads to the existence of the roton minimum can also be introduced in such description. We review and apply the ideas developed for finite-temperature description of weakly interacting Bose gases as possible extensions and numerical refinements of the proposed method. We apply this method to elucidate the behavior of the vortices during expansion and contraction following the change in applied pressure. We show that at low temperatures, during the contraction of the vortex core as the negative pressure grows back to positive values, the vortex line density grows through a mechanism of vortex multiplication. This mechanism is suppressed at high temperatures. PMID:24704874

  20. Dynamical phase transitions in quantum mechanics

    NASA Astrophysics Data System (ADS)

    Rotter, Ingrid

    2012-02-01

    The nucleus is described as an open many-body quantum system with a non-Hermitian Hamilton operator the eigenvalues of which are complex, in general. The eigenvalues may cross in the complex plane (exceptional points), the phases of the eigenfunctions are not rigid in approaching the crossing points and the widths bifurcate. By varying only one parameter, the eigenvalue trajectories usually avoid crossing and width bifurcation occurs at the critical value of avoided crossing. An analog spectroscopic redistribution takes place for discrete states below the particle decay threshold. By this means, a dynamical phase transition occurs in the many-level system starting at a critical value of the level density. Hence the properties of the low-lying nuclear states (described well by the shell model) and those of highly excited nuclear states (described by random ensembles) differ fundamentally from one another. The statement of Niels Bohr on the collective features of compound nucleus states at high level density is therefore not in contradiction to the shell-model description of nuclear (and atomic) states at low level density. Dynamical phase transitions are observed experimentally in different quantum mechanical systems by varying one or two parameters.

  1. Quantum nature of the big bang: Improved dynamics

    SciTech Connect

    Ashtekar, Abhay; Pawlowski, Tomasz; Singh, Parampreet

    2006-10-15

    An improved Hamiltonian constraint operator is introduced in loop quantum cosmology. Quantum dynamics of the spatially flat, isotropic model with a massless scalar field is then studied in detail using analytical and numerical methods. The scalar field continues to serve as ''emergent time'', the big bang is again replaced by a quantum bounce, and quantum evolution remains deterministic across the deep Planck regime. However, while with the Hamiltonian constraint used so far in loop quantum cosmology the quantum bounce can occur even at low matter densities, with the new Hamiltonian constraint it occurs only at a Planck-scale density. Thus, the new quantum dynamics retains the attractive features of current evolutions in loop quantum cosmology but, at the same time, cures their main weakness.

  2. A quantifier of genuine multipartite quantum correlations and its dynamics

    NASA Astrophysics Data System (ADS)

    Wang, Xin; Qiu, Liang

    2015-03-01

    By using measurement-induced disturbance (S Luo 2008 Phys. Rev. A 77 022301), we propose a quantifier for genuine multipartite quantum correlations. The connection between this quantum correlations measure and the quantum advantage in multiport dense coding for pure three-qubit states is established. It is also used to investigate the dynamics of quantum correlations in a four-partite system. The phenomena of generation of quantum correlations and holding of quantum correlations in some time windows are found. As a byproduct, the monogamy score based on measurement-induced disturbance is related to the generalized geometric measure for pure three-qubit states.

  3. Dynamics of open quantum spin systems: An assessment of the quantum master equation approach.

    PubMed

    Zhao, P; De Raedt, H; Miyashita, S; Jin, F; Michielsen, K

    2016-08-01

    Data of the numerical solution of the time-dependent Schrödinger equation of a system containing one spin-1/2 particle interacting with a bath of up to 32 spin-1/2 particles is used to construct a Markovian quantum master equation describing the dynamics of the system spin. The procedure of obtaining this quantum master equation, which takes the form of a Bloch equation with time-independent coefficients, accounts for all non-Markovian effects inasmuch the general structure of the quantum master equation allows. Our simulation results show that, with a few rather exotic exceptions, the Bloch-type equation with time-independent coefficients provides a simple and accurate description of the dynamics of a spin-1/2 particle in contact with a thermal bath. A calculation of the coefficients that appear in the Redfield master equation in the Markovian limit shows that this perturbatively derived equation quantitatively differs from the numerically estimated Markovian master equation, the results of which agree very well with the solution of the time-dependent Schrödinger equation. PMID:27627265

  4. Temperature Dependence of NMR Parameters Calculated from Path Integral Molecular Dynamics Simulations.

    PubMed

    Dračínský, Martin; Bouř, Petr; Hodgkinson, Paul

    2016-03-01

    The influence of temperature on NMR chemical shifts and quadrupolar couplings in model molecular organic solids is explored using path integral molecular dynamics (PIMD) and density functional theory (DFT) calculations of shielding and electric field gradient (EFG) tensors. An approach based on convoluting calculated shielding or EFG tensor components with probability distributions of selected bond distances and valence angles obtained from DFT-PIMD simulations at several temperatures is used to calculate the temperature effects. The probability distributions obtained from the quantum PIMD simulations, which includes nuclear quantum effects, are significantly broader and less temperature dependent than those obtained with conventional DFT molecular dynamics or with 1D scans through the potential energy surface. Predicted NMR observables for the model systems were in excellent agreement with experimental data. PMID:26857802

  5. De Sitter Space Without Dynamical Quantum Fluctuations

    NASA Astrophysics Data System (ADS)

    Boddy, Kimberly K.; Carroll, Sean M.; Pollack, Jason

    2016-06-01

    We argue that, under certain plausible assumptions, de Sitter space settles into a quiescent vacuum in which there are no dynamical quantum fluctuations. Such fluctuations require either an evolving microstate, or time-dependent histories of out-of-equilibrium recording devices, which we argue are absent in stationary states. For a massive scalar field in a fixed de Sitter background, the cosmic no-hair theorem implies that the state of the patch approaches the vacuum, where there are no fluctuations. We argue that an analogous conclusion holds whenever a patch of de Sitter is embedded in a larger theory with an infinite-dimensional Hilbert space, including semiclassical quantum gravity with false vacua or complementarity in theories with at least one Minkowski vacuum. This reasoning provides an escape from the Boltzmann brain problem in such theories. It also implies that vacuum states do not uptunnel to higher-energy vacua and that perturbations do not decohere while slow-roll inflation occurs, suggesting that eternal inflation is much less common than often supposed. On the other hand, if a de Sitter patch is a closed system with a finite-dimensional Hilbert space, there will be Poincaré recurrences and dynamical Boltzmann fluctuations into lower-entropy states. Our analysis does not alter the conventional understanding of the origin of density fluctuations from primordial inflation, since reheating naturally generates a high-entropy environment and leads to decoherence, nor does it affect the existence of non-dynamical vacuum fluctuations such as those that give rise to the Casimir effect.

  6. De Sitter Space Without Dynamical Quantum Fluctuations

    NASA Astrophysics Data System (ADS)

    Boddy, Kimberly K.; Carroll, Sean M.; Pollack, Jason

    2016-03-01

    We argue that, under certain plausible assumptions, de Sitter space settles into a quiescent vacuum in which there are no dynamical quantum fluctuations. Such fluctuations require either an evolving microstate, or time-dependent histories of out-of-equilibrium recording devices, which we argue are absent in stationary states. For a massive scalar field in a fixed de Sitter background, the cosmic no-hair theorem implies that the state of the patch approaches the vacuum, where there are no fluctuations. We argue that an analogous conclusion holds whenever a patch of de Sitter is embedded in a larger theory with an infinite-dimensional Hilbert space, including semiclassical quantum gravity with false vacua or complementarity in theories with at least one Minkowski vacuum. This reasoning provides an escape from the Boltzmann brain problem in such theories. It also implies that vacuum states do not uptunnel to higher-energy vacua and that perturbations do not decohere while slow-roll inflation occurs, suggesting that eternal inflation is much less common than often supposed. On the other hand, if a de Sitter patch is a closed system with a finite-dimensional Hilbert space, there will be Poincaré recurrences and dynamical Boltzmann fluctuations into lower-entropy states. Our analysis does not alter the conventional understanding of the origin of density fluctuations from primordial inflation, since reheating naturally generates a high-entropy environment and leads to decoherence, nor does it affect the existence of non-dynamical vacuum fluctuations such as those that give rise to the Casimir effect.

  7. Quantum phases and dynamics of geometric phase in a quantum spin chain under linear quench

    NASA Astrophysics Data System (ADS)

    Sarkar, S.; Basu, B.

    2012-12-01

    We study the quantum phases of anisotropic XY spin chain in presence and absence of adiabatic quench. A connection between geometric phase and criticality is established from the dynamical behavior of the geometric phase for a quench induced quantum phase transition in a quantum spin chain. We predict XX criticality associated with a sequence of non-contractible geometric phases.

  8. Dynamics in the quantum/classical limit based on selective use of the quantum potential.

    PubMed

    Garashchuk, Sophya; Dell'Angelo, David; Rassolov, Vitaly A

    2014-12-21

    A classical limit of quantum dynamics can be defined by compensation of the quantum potential in the time-dependent Schrödinger equation. The quantum potential is a non-local quantity, defined in the trajectory-based form of the Schrödinger equation, due to Madelung, de Broglie, and Bohm, which formally generates the quantum-mechanical features in dynamics. Selective inclusion of the quantum potential for the degrees of freedom deemed "quantum," defines a hybrid quantum/classical dynamics, appropriate for molecular systems comprised of light and heavy nuclei. The wavefunction is associated with all of the nuclei, and the Ehrenfest, or mean-field, averaging of the force acting on the classical degrees of freedom, typical of the mixed quantum/classical methods, is avoided. The hybrid approach is used to examine evolution of light/heavy systems in the harmonic and double-well potentials, using conventional grid-based and approximate quantum-trajectory time propagation. The approximate quantum force is defined on spatial domains, which removes unphysical coupling of the wavefunction fragments corresponding to distinct classical channels or configurations. The quantum potential, associated with the quantum particle, generates forces acting on both quantum and classical particles to describe the backreaction. PMID:25527919

  9. Dynamics in the quantum/classical limit based on selective use of the quantum potential

    SciTech Connect

    Garashchuk, Sophya Dell’Angelo, David; Rassolov, Vitaly A.

    2014-12-21

    A classical limit of quantum dynamics can be defined by compensation of the quantum potential in the time-dependent Schrödinger equation. The quantum potential is a non-local quantity, defined in the trajectory-based form of the Schrödinger equation, due to Madelung, de Broglie, and Bohm, which formally generates the quantum-mechanical features in dynamics. Selective inclusion of the quantum potential for the degrees of freedom deemed “quantum,” defines a hybrid quantum/classical dynamics, appropriate for molecular systems comprised of light and heavy nuclei. The wavefunction is associated with all of the nuclei, and the Ehrenfest, or mean-field, averaging of the force acting on the classical degrees of freedom, typical of the mixed quantum/classical methods, is avoided. The hybrid approach is used to examine evolution of light/heavy systems in the harmonic and double-well potentials, using conventional grid-based and approximate quantum-trajectory time propagation. The approximate quantum force is defined on spatial domains, which removes unphysical coupling of the wavefunction fragments corresponding to distinct classical channels or configurations. The quantum potential, associated with the quantum particle, generates forces acting on both quantum and classical particles to describe the backreaction.

  10. Dynamics of open bosonic quantum systems in coherent state representation

    SciTech Connect

    Dalvit, D. A. R.; Berman, G. P.; Vishik, M.

    2006-01-15

    We consider the problem of decoherence and relaxation of open bosonic quantum systems from a perspective alternative to the standard master equation or quantum trajectories approaches. Our method is based on the dynamics of expectation values of observables evaluated in a coherent state representation. We examine a model of a quantum nonlinear oscillator with a density-density interaction with a collection of environmental oscillators at finite temperature. We derive the exact solution for dynamics of observables and demonstrate a consistent perturbation approach.

  11. Role of quantum statistics in multi-particle decay dynamics

    SciTech Connect

    Marchewka, Avi; Granot, Er’el

    2015-04-15

    The role of quantum statistics in the decay dynamics of a multi-particle state, which is suddenly released from a confining potential, is investigated. For an initially confined double particle state, the exact dynamics is presented for both bosons and fermions. The time-evolution of the probability to measure two-particle is evaluated and some counterintuitive features are discussed. For instance, it is shown that although there is a higher chance of finding the two bosons (as oppose to fermions, and even distinguishable particles) at the initial trap region, there is a higher chance (higher than fermions) of finding them on two opposite sides of the trap as if the repulsion between bosons is higher than the repulsion between fermions. The results are demonstrated by numerical simulations and are calculated analytically in the short-time approximation. Furthermore, experimental validation is suggested.

  12. Dynamic-local-field approximation for the quantum solids

    NASA Technical Reports Server (NTRS)

    Etters, R. D.; Danilowicz, R. L.

    1974-01-01

    A local-molecular-field description for the ground-state properties of the quantum solids is presented. The dynamical behavior of atoms contributing to the local field, which acts on an arbitrary pair of test particles, is incorporated by decoupling the pair correlations between these field atoms. The energy, pressure, compressibility, single-particle-distribution function, and the rms atomic deviations about the equilibrium lattice sites are calculated for H2, He-3, and He-4 over the volume range from 5 to 24.5 cu cm/mole. The results are in close agreement with existing Monte Carlo calculations wherever comparisons are possible. At very high pressure, the results agree with simplified descriptions which depend on negligible overlap of the system wave function between neighboring lattice sites.

  13. Measurement and Information Extraction in Complex Dynamics Quantum Computation

    NASA Astrophysics Data System (ADS)

    Casati, Giulio; Montangero, Simone

    Quantum Information processing has several di.erent applications: some of them can be performed controlling only few qubits simultaneously (e.g. quantum teleportation or quantum cryptography) [1]. Usually, the transmission of large amount of information is performed repeating several times the scheme implemented for few qubits. However, to exploit the advantages of quantum computation, the simultaneous control of many qubits is unavoidable [2]. This situation increases the experimental di.culties of quantum computing: maintaining quantum coherence in a large quantum system is a di.cult task. Indeed a quantum computer is a many-body complex system and decoherence, due to the interaction with the external world, will eventually corrupt any quantum computation. Moreover, internal static imperfections can lead to quantum chaos in the quantum register thus destroying computer operability [3]. Indeed, as it has been shown in [4], a critical imperfection strength exists above which the quantum register thermalizes and quantum computation becomes impossible. We showed such e.ects on a quantum computer performing an e.cient algorithm to simulate complex quantum dynamics [5,6].

  14. Quantum dynamics simulations of energy redistribution in HO-SO 2

    NASA Astrophysics Data System (ADS)

    Reed, Stewart K.; Glowacki, David R.; Shalashilin, Dmitrii V.

    2010-05-01

    Quantum dynamics simulations of HO-SO 2 using the coupled coherent state methodology are described in detail. Motivated by the assumption of fast intramolecular vibrational energy redistribution (IVR) within the nascent collision complex in measurements of the association rate coefficients using the 'proxy' method, we examine IVR within HO-SO 2. Like our earlier classical dynamics calculations [D.R. Glowacki, S.K. Reed, M.J. Pilling, D.V. Shalashilin, E. Martínez-Núñez, Phys. Chem. Chem. Phys. 11 (2009) 963], the quantum dynamics results suggest that OH vibrational excitation is deactivated within HO-SO 2 prior to its dissociation, although the quantum IVR rates are greater than those in the classical simulations. The ubiquitous question of zero point energy in classical dynamics calculations is also considered. Reducing the quantity of zero point energy included in classical dynamics calculations decreases the HO-SO 2 dissociation rate and increases the deactivation of the OH stretch thereby producing vibrational energy distributions for the dissociated OH that more closely resemble those from the quantum dynamics calculations.

  15. Geometric reduction of dynamical nonlocality in nanoscale quantum circuits

    PubMed Central

    Strambini, E.; Makarenko, K. S.; Abulizi, G.; de Jong, M. P.; van der Wiel, W. G.

    2016-01-01

    Nonlocality is a key feature discriminating quantum and classical physics. Quantum-interference phenomena, such as Young’s double slit experiment, are one of the clearest manifestations of nonlocality, recently addressed as dynamical to specify its origin in the quantum equations of motion. It is well known that loss of dynamical nonlocality can occur due to (partial) collapse of the wavefunction due to a measurement, such as which-path detection. However, alternative mechanisms affecting dynamical nonlocality have hardly been considered, although of crucial importance in many schemes for quantum information processing. Here, we present a fundamentally different pathway of losing dynamical nonlocality, demonstrating that the detailed geometry of the detection scheme is crucial to preserve nonlocality. By means of a solid-state quantum-interference experiment we quantify this effect in a diffusive system. We show that interference is not only affected by decoherence, but also by a loss of dynamical nonlocality based on a local reduction of the number of quantum conduction channels of the interferometer. With our measurements and theoretical model we demonstrate that this mechanism is an intrinsic property of quantum dynamics. Understanding the geometrical constraints protecting nonlocality is crucial when designing quantum networks for quantum information processing. PMID:26732751

  16. Geometric reduction of dynamical nonlocality in nanoscale quantum circuits

    NASA Astrophysics Data System (ADS)

    Strambini, E.; Makarenko, K. S.; Abulizi, G.; de Jong, M. P.; van der Wiel, W. G.

    2016-01-01

    Nonlocality is a key feature discriminating quantum and classical physics. Quantum-interference phenomena, such as Young’s double slit experiment, are one of the clearest manifestations of nonlocality, recently addressed as dynamical to specify its origin in the quantum equations of motion. It is well known that loss of dynamical nonlocality can occur due to (partial) collapse of the wavefunction due to a measurement, such as which-path detection. However, alternative mechanisms affecting dynamical nonlocality have hardly been considered, although of crucial importance in many schemes for quantum information processing. Here, we present a fundamentally different pathway of losing dynamical nonlocality, demonstrating that the detailed geometry of the detection scheme is crucial to preserve nonlocality. By means of a solid-state quantum-interference experiment we quantify this effect in a diffusive system. We show that interference is not only affected by decoherence, but also by a loss of dynamical nonlocality based on a local reduction of the number of quantum conduction channels of the interferometer. With our measurements and theoretical model we demonstrate that this mechanism is an intrinsic property of quantum dynamics. Understanding the geometrical constraints protecting nonlocality is crucial when designing quantum networks for quantum information processing.

  17. Exponential rise of dynamical complexity in quantum computing through projections

    PubMed Central

    Burgarth, Daniel Klaus; Facchi, Paolo; Giovannetti, Vittorio; Nakazato, Hiromichi; Pascazio, Saverio; Yuasa, Kazuya

    2014-01-01

    The ability of quantum systems to host exponentially complex dynamics has the potential to revolutionize science and technology. Therefore, much effort has been devoted to developing of protocols for computation, communication and metrology, which exploit this scaling, despite formidable technical difficulties. Here we show that the mere frequent observation of a small part of a quantum system can turn its dynamics from a very simple one into an exponentially complex one, capable of universal quantum computation. After discussing examples, we go on to show that this effect is generally to be expected: almost any quantum dynamics becomes universal once ‘observed’ as outlined above. Conversely, we show that any complex quantum dynamics can be ‘purified’ into a simpler one in larger dimensions. We conclude by demonstrating that even local noise can lead to an exponentially complex dynamics. PMID:25300692

  18. Geometry and dynamics of one-norm geometric quantum discord

    NASA Astrophysics Data System (ADS)

    Huang, Zhiming; Qiu, Daowen; Mateus, Paulo

    2016-01-01

    We investigate the geometry of one-norm geometric quantum discord and present a geometric interpretation of one-norm geometric quantum discord for a class of two-qubit states. It is found that one-norm geometric quantum discord has geometric behavior different from that described in Lang and Caves (Phys Rev Lett 105:150501, 2010), Li et al. (Phys Rev A 83:022321, 2011) and Yao et al. (Phys Lett A 376:358-364, 2012). We also compare the dynamics of the one-norm geometric quantum discord and other measures of quantum correlations under correlated noise. It is shown that different decoherent channels bring different influences to quantum correlations measured by concurrence, entropic quantum discord and geometric quantum discord, which depend on the memory parameter and decoherence parameter. We lay emphasis on the behaviors such as entanglement sudden death and sudden transition of quantum discord. Finally, we study the dynamical behavior of one-norm geometric quantum discord in one-dimensional anisotropic XXZ model by utilizing the quantum renormalization group method. It is shown that the one-norm geometric quantum discord demonstrates quantum phase transition through renormalization group approach.

  19. Nuclear Quantum Effects in the Dynamics of Biologically Relevant Systems from First Principles

    NASA Astrophysics Data System (ADS)

    Rossi, Mariana; Fang, Wei; Michaelides, Angelos

    Understanding the structure and dynamics of biomolecules is crucial for unveiling the physics behind biology-related processes. These molecules are very flexible and stabilized by a delicate balance of weak (quantum) interactions, thus requiring the inclusion of anharmonic entropic contributions and an accurate description of the electronic and nuclear structure from quantum mechanics. We here join state of the art density-functional theory (DFT) and path integral molecular dynamics (PIMD) to gain quantitative insight into biologically relevant systems. Our design of a better and more efficient approximation to quantum time correlation functions based on PIMD (TRPMD) enables the calculation of ab initio TCFs with which we calculate IR/vibrational spectra and diffusion coefficients. In stacked polyglutamine strands (structures often related to amyloid diseases) a combination of NQE and H-bond cooperativity provides a small free energy stabilization that we connect to a softening of high frequency modes, enhanced by nuclear quantum anharmonicity [3].

  20. Quantum molecular dynamics simulations of dense matter

    SciTech Connect

    Collins, L.; Kress, J.; Troullier, N.; Lenosky, T.; Kwon, I.

    1997-12-31

    The authors have developed a quantum molecular dynamics (QMD) simulation method for investigating the properties of dense matter in a variety of environments. The technique treats a periodically-replicated reference cell containing N atoms in which the nuclei move according to the classical equations-of-motion. The interatomic forces are generated from the quantum mechanical interactions of the (between?) electrons and nuclei. To generate these forces, the authors employ several methods of varying sophistication from the tight-binding (TB) to elaborate density functional (DF) schemes. In the latter case, lengthy simulations on the order of 200 atoms are routinely performed, while for the TB, which requires no self-consistency, upwards to 1000 atoms are systematically treated. The QMD method has been applied to a variety cases: (1) fluid/plasma Hydrogen from liquid density to 20 times volume-compressed for temperatures of a thousand to a million degrees Kelvin; (2) isotopic hydrogenic mixtures, (3) liquid metals (Li, Na, K); (4) impurities such as Argon in dense hydrogen plasmas; and (5) metal/insulator transitions in rare gas systems (Ar,Kr) under high compressions. The advent of parallel versions of the methods, especially for fast eigensolvers, presage LDA simulations in the range of 500--1000 atoms and TB runs for tens of thousands of particles. This leap should allow treatment of shock chemistry as well as large-scale mixtures of species in highly transient environments.

  1. Quantum ring-polymer contraction method: Including nuclear quantum effects at no additional computational cost in comparison to ab initio molecular dynamics

    NASA Astrophysics Data System (ADS)

    John, Christopher; Spura, Thomas; Habershon, Scott; Kühne, Thomas D.

    2016-04-01

    We present a simple and accurate computational method which facilitates ab initio path-integral molecular dynamics simulations, where the quantum-mechanical nature of the nuclei is explicitly taken into account, at essentially no additional computational cost in comparison to the corresponding calculation using classical nuclei. The predictive power of the proposed quantum ring-polymer contraction method is demonstrated by computing various static and dynamic properties of liquid water at ambient conditions using density functional theory. This development will enable routine inclusion of nuclear quantum effects in ab initio molecular dynamics simulations of condensed-phase systems.

  2. Dynamically consistent method for mixed quantum-classical simulations: A semiclassical approach

    SciTech Connect

    Antipov, Sergey V.; Ye, Ziyu; Ananth, Nandini

    2015-05-14

    We introduce a new semiclassical (SC) framework, the Mixed Quantum-Classical Initial Value Representation (MQC-IVR), that can be tuned to reproduce existing quantum-limit and classical-limit SC approximations to quantum real-time correlation functions. Applying a modified Filinov transformation to a quantum-limit SC formulation leads to the association of a Filinov parameter with each degree of freedom in the system; varying this parameter from zero to infinity controls the extent of quantization of the corresponding mode. The resulting MQC-IVR expression provides a consistent dynamic framework for mixed quantum-classical simulations and we demonstrate its numerical accuracy in the calculation of real-time correlation functions for a model 1D system and a model 2D system over the full range of quantum- to classical-limit behaviors.

  3. Dynamically consistent method for mixed quantum-classical simulations: A semiclassical approach

    NASA Astrophysics Data System (ADS)

    Antipov, Sergey V.; Ye, Ziyu; Ananth, Nandini

    2015-05-01

    We introduce a new semiclassical (SC) framework, the Mixed Quantum-Classical Initial Value Representation (MQC-IVR), that can be tuned to reproduce existing quantum-limit and classical-limit SC approximations to quantum real-time correlation functions. Applying a modified Filinov transformation to a quantum-limit SC formulation leads to the association of a Filinov parameter with each degree of freedom in the system; varying this parameter from zero to infinity controls the extent of quantization of the corresponding mode. The resulting MQC-IVR expression provides a consistent dynamic framework for mixed quantum-classical simulations and we demonstrate its numerical accuracy in the calculation of real-time correlation functions for a model 1D system and a model 2D system over the full range of quantum- to classical-limit behaviors.

  4. Quantum Monte Carlo calculations for point defects in semiconductors

    NASA Astrophysics Data System (ADS)

    Hennig, Richard

    2010-03-01

    Point defects in silicon have been studied extensively for many years. Nevertheless the mechanism for self diffusion in Si is still debated. Direct experimental measurements of the selfdiffusion in silicon are complicated by the lack of suitable isotopes. Formation energies are either obtained from theory or indirectly through the analysis of dopant and metal diffusion experiments. Density functional calculations predict formation energies ranging from 3 to 5 eV depending on the approximations used for the exchange-correlation functional [1]. Analysis of dopant and metal diffusion experiments result in similar broad range of diffusion activation energies of 4.95 [2], 4.68 [3], 2.4 eV [4]. Assuming a migration energy barrier of 0.1-0.3 eV [5], the resulting experimental interstitial formation energies range from 2.1 - 4.9 eV. To answer the question of the formation energy of Si interstitials we resort to a many-body description of the wave functions using quantum Monte Carlo (QMC) techniques. Previous QMC calculations resulted in formation energies for the interstitials of around 5 eV [1,6]. We present a careful analysis of all the controlled and uncontrolled approximations that affect the defect formation energies in variational and diffusion Monte Carlo calculations. We find that more accurate trial wave functions for QMC using improved Jastrow expansions and most importantly a backflow transformation for the electron coordinates significantly improve the wave functions. Using zero-variance extrapolation, we predict interstitial formation energies in good agreement with hybrid DFT functionals [1] and recent GW calculations [7]. [4pt] [1] E. R. Batista, J. Heyd, R. G. Hennig, B. P. Uberuaga, R. L. Martin, G. E. Scuseria, C. J. Umrigar, and J. W. Wilkins. Phys. Rev. B 74, 121102(R) (2006).[0pt] [2] H. Bracht, E. E. Haller, and R. Clark-Phelps, Phys. Rev. Lett. 81, 393 (1998). [0pt] [3] A. Ural, P. B. Griffin, and J. D. Plummer, Phys. Rev. Lett. 83, 3454 (1999). [0pt

  5. An Integrated Hierarchical Dynamic Quantum Secret Sharing Protocol

    NASA Astrophysics Data System (ADS)

    Mishra, Sandeep; Shukla, Chitra; Pathak, Anirban; Srikanth, R.; Venugopalan, Anu

    2015-09-01

    Generalizing the notion of dynamic quantum secret sharing (DQSS), a simplified protocol for hierarchical dynamic quantum secret sharing (HDQSS) is proposed and it is shown that the protocol can be implemented using any existing protocol of quantum key distribution, quantum key agreement or secure direct quantum communication. The security of this proposed protocol against eavesdropping and collusion attacks is discussed with specific attention towards the issues related to the composability of the subprotocols that constitute the proposed protocol. The security and qubit efficiency of the proposed protocol is also compared with that of other existing protocols of DQSS. Further, it is shown that it is possible to design a semi-quantum protocol of HDQSS and in principle, the protocols of HDQSS can be implemented using any quantum state. It is also noted that the completely orthogonal-state-based realization of HDQSS protocol is possible and that HDQSS can be experimentally realized using a large number of alternative approaches.

  6. Quantum dynamical structure factor of liquid neon via a quasiclassical symmetrized method.

    PubMed

    Monteferrante, Michele; Bonella, Sara; Ciccotti, Giovanni

    2013-02-01

    We apply the phase integration method for quasiclassical quantum time correlation functions [M. Monteferrante, S. Bonella, and G. Ciccotti, Mol. Phys. 109, 3015 (2011)] to compute the dynamic structure factor of liquid neon. So far the method had been tested only on model systems. By comparing our results for neon with experiments and previous calculations, we demonstrate that the scheme is accurate and efficient also for a realistic model of a condensed phase system showing quantum behavior. PMID:23406109

  7. Quantum dynamical structure factor of liquid neon via a quasiclassical symmetrized method

    NASA Astrophysics Data System (ADS)

    Monteferrante, Michele; Bonella, Sara; Ciccotti, Giovanni

    2013-02-01

    We apply the phase integration method for quasiclassical quantum time correlation functions [M. Monteferrante, S. Bonella, and G. Ciccotti, Mol. Phys. 109, 3015 (2011), 10.1080/00268976.2011.619506] to compute the dynamic structure factor of liquid neon. So far the method had been tested only on model systems. By comparing our results for neon with experiments and previous calculations, we demonstrate that the scheme is accurate and efficient also for a realistic model of a condensed phase system showing quantum behavior.

  8. Quantum Monte Carlo Algorithms for Diagrammatic Vibrational Structure Calculations

    NASA Astrophysics Data System (ADS)

    Hermes, Matthew; Hirata, So

    2015-06-01

    Convergent hierarchies of theories for calculating many-body vibrational ground and excited-state wave functions, such as Møller-Plesset perturbation theory or coupled cluster theory, tend to rely on matrix-algebraic manipulations of large, high-dimensional arrays of anharmonic force constants, tasks which require large amounts of computer storage space and which are very difficult to implement in a parallel-scalable fashion. On the other hand, existing quantum Monte Carlo (QMC) methods for vibrational wave functions tend to lack robust techniques for obtaining excited-state energies, especially for large systems. By exploiting analytical identities for matrix elements of position operators in a harmonic oscillator basis, we have developed stochastic implementations of the size-extensive vibrational self-consistent field (MC-XVSCF) and size-extensive vibrational Møller-Plesset second-order perturbation (MC-XVMP2) theories which do not require storing the potential energy surface (PES). The programmable equations of MC-XVSCF and MC-XVMP2 take the form of a small number of high-dimensional integrals evaluated using Metropolis Monte Carlo techniques. The associated integrands require independent evaluations of only the value, not the derivatives, of the PES at many points, a task which is trivial to parallelize. However, unlike existing vibrational QMC methods, MC-XVSCF and MC-XVMP2 can calculate anharmonic frequencies directly, rather than as a small difference between two noisy total energies, and do not require user-selected coordinates or nodal surfaces. MC-XVSCF and MC-XVMP2 can also directly sample the PES in a given approximation without analytical or grid-based approximations, enabling us to quantify the errors induced by such approximations.

  9. Charge transport in conjugated materials: insight from quantum chemical calculations

    NASA Astrophysics Data System (ADS)

    Beljonne, David; Cornil, J. P.; Calbert, J. P.; Bredas, Jean-Luc

    2001-06-01

    The electronic structure of neutral and singly charged conjugated molecular clusters is investigated by means of quantum-chemical calculations. We first assess the influence of interchain interactions on the nature of the singly charged species (polarons) in organic conjugated polymers. In a two- chain model aggregate, the polaron is found to be delocalized over the two conjugated chains for short interchain separation. Such a delocalization strongly affects the geometric and electronic relaxation phenomena induced by charge injection, which in turn lead to a dramatic spectral redistribution of the linear absorption cross section. We then consider pentacene clusters built from the experimental crystal structure and compute the HOMO and LUMO bandwidths, which are decisive parameters for charge transport in the limiting case of band-like motion (i.e., complete delocalization of the excess charge over a large number of interacting molecules). Very large bandwidths are obtained, in agreement with the remarkable electron and hole charge-carrier mobilities reported recently for ultrahigh purity pentacene single crystals.

  10. Spectroscopic, quantum chemical calculation and molecular docking of dipfluzine

    NASA Astrophysics Data System (ADS)

    Srivastava, Karnica; Srivastava, Anubha; Tandon, Poonam; Sinha, Kirti; Wang, Jing

    2016-12-01

    Molecular structure and vibrational analysis of dipfluzine (C27H29FN2O) were presented using FT-IR and FT-Raman spectroscopy and quantum chemical calculations. The theoretical ground state geometry and electronic structure of dipfluzine are optimized by the DFT/B3LYP/6-311++G (d,p) method and compared with those of the crystal data. The 1D potential energy scan was performed by varying the dihedral angle using B3LYP functional at 6-31G(d,p) level of theory and thus the most stable conformer of the compound were determined. Molecular electrostatic potential surface (MEPS), frontier orbital analysis and electronic reactivity descriptor were used to predict the chemical reactivity of molecule. Energies of intra- and inter-molecular hydrogen bonds in molecule and their electronic aspects were investigated by natural bond orbital (NBO). To find out the anti-apoptotic activity of the title compound molecular docking studies have been performed against protein Fas.

  11. Progesterone and testosterone studies by neutron scattering and nuclear magnetic resonance methods and quantum chemistry calculations

    NASA Astrophysics Data System (ADS)

    Szyczewski, A.; Hołderna-Natkaniec, K.; Natkaniec, I.

    2004-05-01

    Inelastic incoherent neutron scattering spectra of progesterone and testosterone measured at 20 and 290 K were compared with the IR spectra measured at 290 K. The Phonon Density of States spectra display well resolved peaks of low frequency internal vibration modes up to 1200 cm -1. The quantum chemistry calculations were performed by semiempirical PM3 method and by the density functional theory method with different basic sets for isolated molecule, as well as for the dimer system of testosterone. The proposed assignment of internal vibrations of normal modes enable us to conclude about the sequence of the onset of the torsion movements of the CH 3 groups. These conclusions were correlated with the results of proton molecular dynamics studies performed by NMR method. The GAUSSIAN program had been used for calculations.

  12. Heats of Segregation of BCC Binaries from ab Initio and Quantum Approximate Calculations

    NASA Technical Reports Server (NTRS)

    Good, Brian S.

    2004-01-01

    We compare dilute-limit heats of segregation for selected BCC transition metal binaries computed using ab initio and quantum approximate energy methods. Ab initio calculations are carried out using the CASTEP plane-wave pseudopotential computer code, while quantum approximate results are computed using the Bozzolo-Ferrante-Smith (BFS) method with the most recent LMTO-based parameters. Quantum approximate segregation energies are computed with and without atomistic relaxation, while the ab initio calculations are performed without relaxation. Results are discussed within the context of a segregation model driven by strain and bond-breaking effects. We compare our results with full-potential quantum calculations and with available experimental results.

  13. Quantum Dynamical Behaviour in Complex Systems - A Semiclassical Approach

    SciTech Connect

    Ananth, Nandini

    2008-01-01

    One of the biggest challenges in Chemical Dynamics is describing the behavior of complex systems accurately. Classical MD simulations have evolved to a point where calculations involving thousands of atoms are routinely carried out. Capturing coherence, tunneling and other such quantum effects for these systems, however, has proven considerably harder. Semiclassical methods such as the Initial Value Representation (SC-IVR) provide a practical way to include quantum effects while still utilizing only classical trajectory information. For smaller systems, this method has been proven to be most effective, encouraging the hope that it can be extended to deal with a large number of degrees of freedom. Several variations upon the original idea of the SCIVR have been developed to help make these larger calculations more tractable; these range from the simplest, classical limit form, the Linearized IVR (LSC-IVR) to the quantum limit form, the Exact Forward-Backward version (EFB-IVR). In this thesis a method to tune between these limits is described which allows us to choose exactly which degrees of freedom we wish to treat in a more quantum mechanical fashion and to what extent. This formulation is called the Tuning IVR (TIVR). We further describe methodology being developed to evaluate the prefactor term that appears in the IVR formalism. The regular prefactor is composed of the Monodromy matrices (jacobians of the transformation from initial to finial coordinates and momenta) which are time evolved using the Hessian. Standard MD simulations require the potential surfaces and their gradients, but very rarely is there any information on the second derivative. We would like to be able to carry out the SC-IVR calculation without this information too. With this in mind a finite difference scheme to obtain the Hessian on-the-fly is proposed. Wealso apply the IVR formalism to a few problems of current interest. A method to obtain energy eigenvalues accurately for complex

  14. Quench dynamics and relaxation in isolated integrable quantum spin chains

    NASA Astrophysics Data System (ADS)

    Essler, Fabian H. L.; Fagotti, Maurizio

    2016-06-01

    We review the dynamics after quantum quenches in integrable quantum spin chains. We give a pedagogical introduction to relaxation in isolated quantum systems, and discuss the description of the steady state by (generalized) Gibbs ensembles. We then turn to general features in the time evolution of local observables after the quench, using a simple model of free fermions as an example. In the second part we present an overview of recent progress in describing quench dynamics in two key paradigms for quantum integrable models, the transverse field Ising chain and the anisotropic spin-1/2 Heisenberg chain.

  15. Protected quantum computing: interleaving gate operations with dynamical decoupling sequences.

    PubMed

    Zhang, Jingfu; Souza, Alexandre M; Brandao, Frederico Dias; Suter, Dieter

    2014-02-01

    Implementing precise operations on quantum systems is one of the biggest challenges for building quantum devices in a noisy environment. Dynamical decoupling attenuates the destructive effect of the environmental noise, but so far, it has been used primarily in the context of quantum memories. Here, we experimentally demonstrate a general scheme for combining dynamical decoupling with quantum logical gate operations using the example of an electron-spin qubit of a single nitrogen-vacancy center in diamond. We achieve process fidelities >98% for gate times that are 2 orders of magnitude longer than the unprotected dephasing time T2. PMID:24580577

  16. Quantum and classical non-adiabatic dynamics of Li_{2}^{+}Ne photodissociation

    NASA Astrophysics Data System (ADS)

    Pouilly, Brigitte; Monnerville, Maurice; Zanuttini, David; Gervais, Benoît

    2015-01-01

    The 3D photodissociation dynamics of Li2+Ne system is investigated by quantum calculations using the multi-configuration time-dependent Hartree (MCTDH) method and by classical simulations with the trajectory surface hopping (TSH) approach. Six electronic states of A’ symmetry and two states of A” symmetry are involved in the process. Couplings in the excitation region and two conical intersections in the vicinity of the Franck-Condon zone control the non-adiabatic nuclear dynamics. A diabatic representation including all the states and the couplings is determined. Diabatic and adiabatic populations calculated for initial excitation to pure diabatic and adiabatic states lead to a clear understanding of the mechanisms governing the non-adiabatic photodissociation process. The classical and quantum photodissociation cross-sections for absorption in two adiabatic states of the A’ symmetry are calculated. A remarkable agreement between quantum and classical results is obtained regarding the populations and the absorption cross-sections.

  17. Real-time nonequilibrium dynamics of quantum glassy systems

    NASA Astrophysics Data System (ADS)

    Cugliandolo, Leticia F.; Lozano, Gustavo

    1999-01-01

    We develop a systematic analytic approach to aging effects in quantum disordered systems in contact with an environment. Within the closed-time path-integral formalism we include dissipation by coupling the system to a set of independent harmonic oscillators that mimic a quantum thermal bath. After integrating over the bath variables and averaging over disorder we obtain an effective action that determines the real-time dynamics of the system. The classical limit yields the Martin-Siggia-Rose generating functional associated to a colored noise. We apply this general formalism to a prototype model related to the p spin glass. We show that the model has a dynamic phase transition separating the paramagnetic from the spin-glass phase and that quantum fluctuations depress the transition temperature until a quantum critical point is reached. We show that the dynamics in the paramagnetic phase is stationary but presents an interesting crossover from a region controlled by the classical critical point to another one controlled by the quantum critical point. The most characteristic property of the dynamics in a glassy phase, namely, aging, survives the quantum fluctuations. In the subcritical region the quantum fluctuation-dissipation theorem is modified in a way that is consistent with the notion of effective temperatures introduced for the classical case. We discuss these results in connection with recent experiments in dipolar quantum spin glasses and the relevance of the effective temperatures with respect to the understanding of the low-temperature dynamics.

  18. Free energy calculations using dual-level Born-Oppenheimer molecular dynamics

    NASA Astrophysics Data System (ADS)

    Retegan, Marius; Martins-Costa, Marilia; Ruiz-López, Manuel F.

    2010-08-01

    We describe an efficient and accurate method to compute free energy changes in complex chemical systems that cannot be described through classical molecular dynamics simulations, examples of which are chemical and photochemical reactions in solution, enzymes, interfaces, etc. It is based on the use of dual-level Born-Oppenheimer molecular dynamics simulations. A low-level quantum mechanical method is employed to calculate the potential of mean force through the umbrella sampling technique. Then, a high-level quantum mechanical method is used to estimate a free energy correction on selected points of the reaction coordinate using perturbation theory. The precision of the results is comparable to that of ab initio molecular dynamics methods such as the Car-Parrinello approach but the computational cost is much lower, roughly by two to three orders of magnitude. The method is illustrated by discussing the association free energy of simple organometallic compounds, although the field of application is very broad.

  19. Conditional Born-Oppenheimer Dynamics: Quantum Dynamics Simulations for the Model Porphine.

    PubMed

    Albareda, Guillermo; Bofill, Josep Maria; Tavernelli, Ivano; Huarte-Larrañaga, Fermin; Illas, Francesc; Rubio, Angel

    2015-05-01

    We report a new theoretical approach to solve adiabatic quantum molecular dynamics halfway between wave function and trajectory-based methods. The evolution of a N-body nuclear wave function moving on a 3N-dimensional Born-Oppenheimer potential-energy hyper-surface is rewritten in terms of single-nuclei wave functions evolving nonunitarily on a 3-dimensional potential-energy surface that depends parametrically on the configuration of an ensemble of generally defined trajectories. The scheme is exact and, together with the use of trajectory-based statistical techniques, can be exploited to circumvent the calculation and storage of many-body quantities (e.g., wave function and potential-energy surface) whose size scales exponentially with the number of nuclear degrees of freedom. As a proof of concept, we present numerical simulations of a 2-dimensional model porphine where switching from concerted to sequential double proton transfer (and back) is induced quantum mechanically. PMID:26263307

  20. A measure of non-Markovianity for unital quantum dynamical maps

    NASA Astrophysics Data System (ADS)

    Haseli, S.; Salimi, S.; Khorashad, A. S.

    2015-09-01

    One of the most important topics in the study of the dynamics of open quantum systems is the information exchange between system and environment. Based on the features of back-flow information from an environment to a system, an approach is provided to detect non-Markovianity for unital dynamical maps. The method takes advantage of non-contraction property of the von Neumann entropy under completely positive and trace-preserving unital maps. Accordingly, for the dynamics of a single qubit as an open quantum system, the sign of the time derivative of the density matrix eigenvalues of the system determines the non-Markovianity of unital quantum dynamical maps. The main characteristics of the measure are to make the corresponding calculations and optimization procedure simpler.

  1. Quantum versus classical hyperfine-induced dynamics in a quantum dota)

    NASA Astrophysics Data System (ADS)

    Coish, W. A.; Loss, Daniel; Yuzbashyan, E. A.; Altshuler, B. L.

    2007-04-01

    In this article we analyze spin dynamics for electrons confined to semiconductor quantum dots due to the contact hyperfine interaction. We compare mean-field (classical) evolution of an electron spin in the presence of a nuclear field with the exact quantum evolution for the special case of uniform hyperfine coupling constants. We find that (in this special case) the zero-magnetic-field dynamics due to the mean-field approximation and quantum evolution are similar. However, in a finite magnetic field, the quantum and classical solutions agree only up to a certain time scale t <τc, after which they differ markedly.

  2. Dynamic homotopy and landscape dynamical set topology in quantum control

    SciTech Connect

    Dominy, Jason; Rabitz, Herschel

    2012-08-15

    We examine the topology of the subset of controls taking a given initial state to a given final state in quantum control, where 'state' may mean a pure state Double-Vertical-Line {psi}>, an ensemble density matrix {rho}, or a unitary propagator U(0, T). The analysis consists in showing that the endpoint map acting on control space is a Hurewicz fibration for a large class of affine control systems with vector controls. Exploiting the resulting fibration sequence and the long exact sequence of basepoint-preserving homotopy classes of maps, we show that the indicated subset of controls is homotopy equivalent to the loopspace of the state manifold. This not only allows us to understand the connectedness of 'dynamical sets' realized as preimages of subsets of the state space through this endpoint map, but also provides a wealth of additional topological information about such subsets of control space.

  3. Aging dynamics of quantum spin glasses of rotors

    NASA Astrophysics Data System (ADS)

    Kennett, Malcolm P.; Chamon, Claudio; Ye, Jinwu

    2001-12-01

    We study the long time dynamics of quantum spin glasses of rotors using the nonequilibrium Schwinger-Keldysh formalism. These models are known to have a quantum phase transition from a paramagnetic to a spin-glass phase, which we approach by looking at the divergence of the spin-relaxation rate at the transition point. In the aging regime, we determine the dynamical equations governing the time evolution of the spin response and correlation functions, and show that all terms in the equations that arise solely from quantum effects are irrelevant at long times under time reparametrization group (RPG) transformations. At long times, quantum effects enter only through the renormalization of the parameters in the dynamical equations for the classical counterpart of the rotor model. Consequently, quantum effects only modify the out-of-equilibrium fluctuation-dissipation relation (OEFDR), i.e. the ratio X between the temperature and the effective temperature, but not the form of the classical OEFDR.

  4. Dynamics of Spin-(1)/(2) Quantum Plasmas

    NASA Astrophysics Data System (ADS)

    Marklund, Mattias; Brodin, Gert

    2007-01-01

    The fully nonlinear governing equations for spin-(1)/(2) quantum plasmas are presented. Starting from the Pauli equation, the relevant plasma equations are derived, and it is shown that nontrivial quantum spin couplings arise, enabling studies of the combined collective and spin dynamics. The linear response of the quantum plasma in an electron-ion system is obtained and analyzed. Applications of the theory to solid state and astrophysical systems as well as dusty plasmas are pointed out.

  5. Dynamics of spin-1/2 quantum plasmas.

    PubMed

    Marklund, Mattias; Brodin, Gert

    2007-01-12

    The fully nonlinear governing equations for spin-1/2 quantum plasmas are presented. Starting from the Pauli equation, the relevant plasma equations are derived, and it is shown that nontrivial quantum spin couplings arise, enabling studies of the combined collective and spin dynamics. The linear response of the quantum plasma in an electron-ion system is obtained and analyzed. Applications of the theory to solid state and astrophysical systems as well as dusty plasmas are pointed out. PMID:17358613

  6. Quantum dynamics of interacting spins mediated by phonons and photons

    NASA Astrophysics Data System (ADS)

    Senko, Crystal

    2015-03-01

    Techniques that enable robust, controllable interactions among quantum particles are now being actively explored. They constitute a key ingredient for quantum information processing and quantum simulations. We describe two atom-based platforms to experimentally realize and study quantum dynamics with controllable, long-range spin-spin interactions. Using trapped atomic ions, we implemented tunable spin-spin interactions mediated by optical dipole forces, which represent a new approach to study quantum magnetism. This platform has enabled sophisticated manipulations of more than 10 spins, and realization of quantum simulations of integer-spin chains. In a separate set of experiments we realized a hybrid system in which single photons, confined to sub-wavelength dimensions with a photonic crystal cavity, are coupled to single trapped neutral atoms. Extending this architecture to multiple atoms enables photon-induced quantum gates, and tunable spin-spin interactions, between distant atoms.

  7. Quantum molecular dynamics study of warm dense iron

    NASA Astrophysics Data System (ADS)

    Wang, Cong; Wang, Zhe-Bin; Chen, Qi-Feng; Zhang, Ping

    2014-02-01

    The equation of state, the self-diffusion coefficient and viscosity of fluid iron in the warm dense regime at densities from 12.5 to 25.0g/cm3, and temperatures from 0.5 to 15.0 eV have been calculated via quantum molecular dynamics simulations. The principal Hugoniot is in good agreement with nuclear explosive experiments up to ˜50Mbar but predicts lower pressures compared with high intensity laser results. The self-diffusion coefficient and viscosity have been simulated and have been compared with the one-component plasma model. The Stokes-Einstein relationship, defined by connections between the viscosity and the self-diffusion coefficient, has been determined and has been found to be fairly well described by classical predictions.

  8. Heats of Segregation of BCC Binaries from Ab Initio and Quantum Approximate Calculations

    NASA Technical Reports Server (NTRS)

    Good, Brian S.

    2003-01-01

    We compare dilute-limit segregation energies for selected BCC transition metal binaries computed using ab initio and quantum approximate energy methods. Ab initio calculations are carried out using the CASTEP plane-wave pseudopotential computer code, while quantum approximate results are computed using the Bozzolo-Ferrante-Smith (BFS) method with the most recent parameters. Quantum approximate segregation energies are computed with and without atomistic relaxation. Results are discussed within the context of segregation models driven by strain and bond-breaking effects. We compare our results with full-potential quantum calculations and with available experimental results.

  9. On classical and quantum dynamics of tachyon-like fields and their cosmological implications

    SciTech Connect

    Dimitrijević, Dragoljub D. Djordjević, Goran S. Milošević, Milan; Vulcanov, Dumitru

    2014-11-24

    We consider a class of tachyon-like potentials, motivated by string theory, D-brane dynamics and inflation theory in the context of classical and quantum mechanics. A formalism for describing dynamics of tachyon fields in spatially homogenous and one-dimensional - classical and quantum mechanical limit is proposed. A few models with concrete potentials are considered. Additionally, possibilities for p-adic and adelic generalization of these models are discussed. Classical actions and corresponding quantum propagators, in the Feynman path integral approach, are calculated in a form invariant on a change of the background number fields, i.e. on both archimedean and nonarchimedean spaces. Looking for a quantum origin of inflation, relevance of p-adic and adelic generalizations are briefly discussed.

  10. Spin dynamics of an individual Cr atom in a semiconductor quantum dot under optical excitation

    NASA Astrophysics Data System (ADS)

    Lafuente-Sampietro, A.; Utsumi, H.; Boukari, H.; Kuroda, S.; Besombes, L.

    2016-08-01

    We studied the spin dynamics of a Cr atom incorporated in a II-VI semiconductor quantum dot using photon correlation techniques. We used recently developed singly Cr-doped CdTe/ZnTe quantum dots to access the spin of an individual magnetic atom. Auto-correlation of the photons emitted by the quantum dot under continuous wave optical excitation reveals fluctuations of the localized spin with a timescale in the 10 ns range. Cross-correlation gives quantitative transfer time between Cr spin states. A calculation of the time dependence of the spin levels population in Cr-doped quantum dots shows that the observed spin dynamics is dominated by the exciton-Cr interaction. These measurements also provide a lower bound in the 20 ns range for the intrinsic Cr spin relaxation time.

  11. Quantum dynamical framework for Brownian heat engines

    NASA Astrophysics Data System (ADS)

    Agarwal, G. S.; Chaturvedi, S.

    2013-07-01

    We present a self-contained formalism modeled after the Brownian motion of a quantum harmonic oscillator for describing the performance of microscopic Brownian heat engines such as Carnot, Stirling, and Otto engines. Our theory, besides reproducing the standard thermodynamics results in the steady state, enables us to study the role dissipation plays in determining the efficiency of Brownian heat engines under actual laboratory conditions. In particular, we analyze in detail the dynamics associated with decoupling a system in equilibrium with one bath and recoupling it to another bath and obtain exact analytical results, which are shown to have significant ramifications on the efficiencies of engines involving such a step. We also develop a simple yet powerful technique for computing corrections to the steady state results arising from finite operation time and use it to arrive at the thermodynamic complementarity relations for various operating conditions and also to compute the efficiencies of the three engines cited above at maximum power. Some of the methods and exactly solvable models presented here are interesting in their own right and could find useful applications in other contexts as well.

  12. Quantum dynamical framework for Brownian heat engines.

    PubMed

    Agarwal, G S; Chaturvedi, S

    2013-07-01

    We present a self-contained formalism modeled after the Brownian motion of a quantum harmonic oscillator for describing the performance of microscopic Brownian heat engines such as Carnot, Stirling, and Otto engines. Our theory, besides reproducing the standard thermodynamics results in the steady state, enables us to study the role dissipation plays in determining the efficiency of Brownian heat engines under actual laboratory conditions. In particular, we analyze in detail the dynamics associated with decoupling a system in equilibrium with one bath and recoupling it to another bath and obtain exact analytical results, which are shown to have significant ramifications on the efficiencies of engines involving such a step. We also develop a simple yet powerful technique for computing corrections to the steady state results arising from finite operation time and use it to arrive at the thermodynamic complementarity relations for various operating conditions and also to compute the efficiencies of the three engines cited above at maximum power. Some of the methods and exactly solvable models presented here are interesting in their own right and could find useful applications in other contexts as well. PMID:23944437

  13. Computation of the thermal conductivity using methods based on classical and quantum molecular dynamics

    NASA Astrophysics Data System (ADS)

    Bedoya-Martínez, O. N.; Barrat, Jean-Louis; Rodney, David

    2014-01-01

    The thermal conductivity of a model for solid argon is investigated using nonequilibrium molecular dynamics methods, as well as the traditional Boltzmann transport equation approach with input from molecular dynamics calculations, both with classical and quantum thermostats. A surprising result is that, at low temperatures, only the classical molecular dynamics technique is in agreement with the experimental data. We argue that this agreement is due to a compensation of errors and raise the issue of an appropriate method for calculating thermal conductivities at low (below Debye) temperatures.

  14. THE IONIC PATHWAYS OF LITHIUM CHEMISTRY IN THE EARLY UNIVERSE: QUANTUM CALCULATIONS FOR LiH{sup +} REACTING WITH H

    SciTech Connect

    Bovino, S.; Gianturco, F. A.; Stoecklin, T.

    2010-01-10

    To better understand the overall role of lithium chemistry in the early universe, reactive quantum calculations involving LiH{sup +} have been carried out and rate coefficients have been obtained. The reactive quantum calculations have been performed using a negative imaginary potential method. Infinite-order sudden approximation and the coupled state approximation have been used to simplify the angular coupling dynamics. Rate coefficients are obtained from the reactive cross sections by further integration over Boltzmann distribution of velocities. The results from the present calculations suggest that, at low redshifts (z), LiH{sup +} should be amenable to observation as imprinted on the cosmic background radiation, in contrast with its neutral counterpart. At higher z, the ionic species may disappear through both depletion reaction and three-body break-up processes.

  15. Observing the nonequilibrium dynamics of the quantum transverse-field Ising chain in circuit QED.

    PubMed

    Viehmann, Oliver; von Delft, Jan; Marquardt, Florian

    2013-01-18

    We show how a quantum Ising spin chain in a time-dependent transverse magnetic field can be simulated and experimentally probed in the framework of circuit QED with current technology. The proposed setup provides a new platform for observing the nonequilibrium dynamics of interacting many-body systems. We calculate its spectrum to offer a guideline for its initial experimental characterization. We demonstrate that quench dynamics and the propagation of localized excitations can be observed with the proposed setup and discuss further possible applications and modifications of this circuit QED quantum simulator. PMID:23373908

  16. Geometric phases and quantum correlations dynamics in spin-boson model

    SciTech Connect

    Wu, Wei; Xu, Jing-Bo

    2014-01-28

    We explore the dynamics of spin-boson model for the Ohmic bath by employing the master equation approach and obtain an explicit expression of reduced density matrix. We also calculate the geometric phases of the spin-boson model by making use of the analytical results and discuss how the dissipative bosonic environment affects geometric phases. Furthermore, we investigate the dynamics of quantum discord and entanglement of two qubits each locally interacting with its own independent bosonic environments. It is found that the decay properties of quantum discord and entanglement are sensitive to the choice of initial state's parameter and coupling strength between system and bath.

  17. Quantum analysis applied to thermo field dynamics on dissipative systems

    SciTech Connect

    Hashizume, Yoichiro; Okamura, Soichiro; Suzuki, Masuo

    2015-03-10

    Thermo field dynamics is one of formulations useful to treat statistical mechanics in the scheme of field theory. In the present study, we discuss dissipative thermo field dynamics of quantum damped harmonic oscillators. To treat the effective renormalization of quantum dissipation, we use the Suzuki-Takano approximation. Finally, we derive a dissipative von Neumann equation in the Lindbrad form. In the present treatment, we can easily obtain the initial damping shown previously by Kubo.

  18. Effective quantum dynamics of interacting systems with inhomogeneous coupling

    SciTech Connect

    Lopez, C. E.; Retamal, J. C.; Christ, H.; Solano, E.

    2007-03-15

    We study the quantum dynamics of a single mode (particle) interacting inhomogeneously with a large number of particles and introduce an effective approach to find the accessible Hilbert space, where the dynamics takes place. Two relevant examples are given: the inhomogeneous Tavis-Cummings model (e.g., N atomic qubits coupled to a single cavity mode, or to a motional mode in trapped ions) and the inhomogeneous coupling of an electron spin to N nuclear spins in a quantum dot.

  19. Quantum mechanics emerging from stochastic dynamics of virtual particles

    NASA Astrophysics Data System (ADS)

    Tsekov, Roumen

    2016-03-01

    It is shown how quantum mechanics emerges from the stochastic dynamics of force carriers. It is demonstrated that the Moyal equation corresponds to dynamic correlations between the real particle momentum and the virtual particle position, which are not present in classical mechanics. This new concept throws light on the physical meaning of quantum theory, showing that the Planck constant square is a second-second position-momentum cross-cumulant.

  20. Time-Sliced Thawed Gaussian Propagation Method for Simulations of Quantum Dynamics.

    PubMed

    Kong, Xiangmeng; Markmann, Andreas; Batista, Victor S

    2016-05-19

    A rigorous method for simulations of quantum dynamics is introduced on the basis of concatenation of semiclassical thawed Gaussian propagation steps. The time-evolving state is represented as a linear superposition of closely overlapping Gaussians that evolve in time according to their characteristic equations of motion, integrated by fourth-order Runge-Kutta or velocity Verlet. The expansion coefficients of the initial superposition are updated after each semiclassical propagation period by implementing the Husimi Transform analytically in the basis of closely overlapping Gaussians. An advantage of the resulting time-sliced thawed Gaussian (TSTG) method is that it allows for full-quantum dynamics propagation without any kind of multidimensional integral calculation, or inversion of overlap matrices. The accuracy of the TSTG method is demonstrated as applied to simulations of quantum tunneling, showing quantitative agreement with benchmark calculations based on the split-operator Fourier transform method. PMID:26845486

  1. Density functional calculation of the structural and electronic properties of germanium quantum dots

    SciTech Connect

    Anas, M. M.; Gopir, G.

    2015-04-24

    We apply first principles density functional computational methods to study the structures, densities of states (DOS), and higher occupied molecular orbital (HOMO) – lowest unoccupied molecular orbital (LUMO) gaps of selected free-standing Ge semiconductor quantum dots up to 1.8nm. Our calculations are performed using numerical atomic orbital approach where linear combination of atomic orbital was applied. The surfaces of the quantum dots was passivized by hydrogen atoms. We find that surface passivation does affect the electronic properties associated with the changes of surface state, electron localization, and the energy gaps of germanium nanocrystals as well as the confinement of electrons inside the quantum dots (QDs). Our study shows that the energy gaps of germanium quantum dots decreases with the increasing dot diameter. The size-dependent variations of the computed HOMO-LUMO gaps in our quantum dots model were found to be consistent with the effects of quantum confinement reported in others theoretical and experimental calculation.

  2. Programmable quantum simulation by dynamic Hamiltonian engineering

    NASA Astrophysics Data System (ADS)

    Hayes, David; Flammia, Steven T.; Biercuk, Michael J.

    2014-08-01

    Quantum simulation is a promising near term application for quantum information processors with the potential to solve computationally intractable problems using just a few dozen interacting qubits. A range of experimental platforms have recently demonstrated the basic functionality of quantum simulation applied to quantum magnetism, quantum phase transitions and relativistic quantum mechanics. However, in all cases, the physics of the underlying hardware restricts the achievable inter-particle interactions and forms a serious constraint on the versatility of the simulators. To broaden the scope of these analog devices, we develop a suite of pulse sequences that permit a user to efficiently realize average Hamiltonians that are beyond the native interactions of the system. Specifically, this approach permits the generation of all symmetrically coupled translation-invariant two-body Hamiltonians with homogeneous on-site terms, a class which includes all spin-1/2 XYZ chains, but generalized to include long-range couplings. Our work builds on previous work proving that universal simulation is possible using both entangling gates and single-qubit unitaries. We show that determining the appropriate ‘program’ of unitary pulse sequences which implements an arbitrary Hamiltonian transformation can be formulated as a linear program over functions defined by those pulse sequences, running in polynomial time and scaling efficiently in hardware resources. Our analysis extends from circuit model quantum information to adiabatic quantum evolutions, representing an important and broad-based success in applying functional analysis to the field of quantum information.

  3. Energetics and Dynamics of GaAs Epitaxial Growth via Quantum Wave Packet Studies

    NASA Technical Reports Server (NTRS)

    Dzegilenko, Fedor N.; Saini, Subhash (Technical Monitor)

    1998-01-01

    The dynamics of As(sub 2) molecule incorporation into the flat Ga-terminated GaAs(100) surface is studied computationally. The time-dependent Schrodinger equation is solved on a two-dimensional potential energy surface obtained using density functional theory calculations. The probabilities of trapping and subsequent dissociation of the molecular As(sub 2) bond are calculated as a function of beam translational energy and vibrational quantum number of As(sub 2).

  4. Communication: Relation of centroid molecular dynamics and ring-polymer molecular dynamics to exact quantum dynamics

    SciTech Connect

    Hele, Timothy J. H.; Willatt, Michael J.; Muolo, Andrea; Althorpe, Stuart C.

    2015-05-21

    We recently obtained a quantum-Boltzmann-conserving classical dynamics by making a single change to the derivation of the “Classical Wigner” approximation. Here, we show that the further approximation of this “Matsubara dynamics” gives rise to two popular heuristic methods for treating quantum Boltzmann time-correlation functions: centroid molecular dynamics (CMD) and ring-polymer molecular dynamics (RPMD). We show that CMD is a mean-field approximation to Matsubara dynamics, obtained by discarding (classical) fluctuations around the centroid, and that RPMD is the result of discarding a term in the Matsubara Liouvillian which shifts the frequencies of these fluctuations. These findings are consistent with previous numerical results and give explicit formulae for the terms that CMD and RPMD leave out.

  5. Model of the catalytic mechanism of human aldose reductase based on quantum chemical calculations.

    SciTech Connect

    Cachau, R. C.; Howard, E. H.; Barth, P. B.; Mitschler, A. M.; Chevrier, B. C.; Lamour, V.; Joachimiak, A.; Sanishvili, R.; Van Zandt, M.; Sibley, E.; Moras, D.; Podjarny, A.; UPR de Biologie Structurale; National Cancer Inst.; Univ. Louis Pasteur; Inst. for Diabetes Discovery, Inc.

    2000-01-01

    Aldose Reductase is an enzyme involved in diabetic complications, thoroughly studied for the purpose of inhibitor development. The structure of an enzyme-inhibitor complex solved at sub-atomic resolution has been used to develop a model for the catalytic mechanism. This model has been refined using a combination of Molecular Dynamics and Quantum calculations. It shows that the proton donation, the subject of previous controversies, is the combined effect of three residues: Lys 77, Tyr 48 and His 110. Lys 77 polarises the Tyr 48 OH group, which donates the proton to His 110, which becomes doubly protonated. His 110 then moves and donates the proton to the substrate. The key information from the sub-atomic resolution structure is the orientation of the ring and the single protonafion of the His 110 in the enzyme-inhibitor complex. This model is in full agreement with all available experimental data.

  6. Quantum walk coherences on a dynamical percolation graph

    PubMed Central

    Elster, Fabian; Barkhofen, Sonja; Nitsche, Thomas; Novotný, Jaroslav; Gábris, Aurél; Jex, Igor; Silberhorn, Christine

    2015-01-01

    Coherent evolution governs the behaviour of all quantum systems, but in nature it is often subjected to influence of a classical environment. For analysing quantum transport phenomena quantum walks emerge as suitable model systems. In particular, quantum walks on percolation structures constitute an attractive platform for studying open system dynamics of random media. Here, we present an implementation of quantum walks differing from the previous experiments by achieving dynamical control of the underlying graph structure. We demonstrate the evolution of an optical time-multiplexed quantum walk over six double steps, revealing the intricate interplay between the internal and external degrees of freedom. The observation of clear non-Markovian signatures in the coin space testifies the high coherence of the implementation and the extraordinary degree of control of all system parameters. Our work is the proof-of-principle experiment of a quantum walk on a dynamical percolation graph, paving the way towards complex simulation of quantum transport in random media. PMID:26311434

  7. Dirac particle in a box, and relativistic quantum Zeno dynamics

    NASA Astrophysics Data System (ADS)

    Menon, Govind; Belyi, Sergey

    2004-09-01

    After developing a complete set of eigenfunctions for a Dirac particle restricted to a box, the quantum Zeno dynamics of a relativistic system is considered. The evolution of a continuously observed quantum mechanical system is governed by the theorem put forth by Misra and Sudarshan. One of the conditions for quantum Zeno dynamics to be manifest is that the Hamiltonian is semi-bounded. This Letter analyzes the effects of continuous observation of a particle whose time evolution is generated by the Dirac Hamiltonian. The theorem by Misra and Sudarshan is not applicable here since the Dirac operator is not semi-bounded.

  8. Surface Segregation Energies of BCC Binaries from Ab Initio and Quantum Approximate Calculations

    NASA Technical Reports Server (NTRS)

    Good, Brian S.

    2003-01-01

    We compare dilute-limit segregation energies for selected BCC transition metal binaries computed using ab initio and quantum approximate energy method. Ab initio calculations are carried out using the CASTEP plane-wave pseudopotential computer code, while quantum approximate results are computed using the Bozzolo-Ferrante-Smith (BFS) method with the most recent parameterization. Quantum approximate segregation energies are computed with and without atomistic relaxation. The ab initio calculations are performed without relaxation for the most part, but predicted relaxations from quantum approximate calculations are used in selected cases to compute approximate relaxed ab initio segregation energies. Results are discussed within the context of segregation models driven by strain and bond-breaking effects. We compare our results with other quantum approximate and ab initio theoretical work, and available experimental results.

  9. Quantum dynamics study for D{sub 2} + OH reaction

    SciTech Connect

    Zhang, Y.; Zhang, D.; Li, W.; Zhang, Q.; Wang, D.; Zhang, D.H.; Zhang, J.Z.H.

    1995-11-16

    A PA5D (potential averaged 5D) TD (time-dependent) quantum wave-packet calculation is reported for the reaction D{sub 2} + OH {yields} D + DOH on the Schatz-Elgersma potential energy surface. The dynamics calculation is carried out on a workstation with a modest memory, which is made possible by using a normalized angular quadrature scheme to minimize the requirement for computer memory during wave-packet propagation. Reaction probabilities, cross sections, and rate constants are presented for the title reaction, and the comparison of the present result with those of the isotopic reactions, H{sub 2} + OH and HD + OH, is given. Consistent with its isotopic reactions, the rotational orientation of D{sub 2} has a stronger effect than that of OH and, in particular, the D{sub 2} (j=1) reactant produces the largest reaction probability, which is attributed to a general steric effect. The comparison of all three isotopic reactions shows that the reactivity (reaction probability and cross section) of the HH(D) + OH system is in the order of P{sub H(2)} > P{sub HD} > P{sub D(2)}. This trend is in good agreement with reduced dimensionality calculations. 27 refs., 8 figs., 4 tabs.

  10. Dynamic Multiscale Quantum Mechanics/Electromagnetics Simulation Method.

    PubMed

    Meng, Lingyi; Yam, ChiYung; Koo, SiuKong; Chen, Quan; Wong, Ngai; Chen, GuanHua

    2012-04-10

    A newly developed hybrid quantum mechanics and electromagnetics (QM/EM) method [Yam et al. Phys. Chem. Chem. Phys.2011, 13, 14365] is generalized to simulate the real time dynamics. Instead of the electric and magnetic fields, the scalar and vector potentials are used to integrate Maxwell's equations in the time domain. The TDDFT-NEGF-EOM method [Zheng et al. Phys. Rev. B2007, 75, 195127] is employed to simulate the electronic dynamics in the quantum mechanical region. By allowing the penetration of a classical electromagnetic wave into the quantum mechanical region, the electromagnetic wave for the entire simulating region can be determined consistently by solving Maxwell's equations. The transient potential distributions and current density at the interface between quantum mechanical and classical regions are employed as the boundary conditions for the quantum mechanical and electromagnetic simulations, respectively. Charge distribution, current density, and potentials at different temporal steps and spatial scales are integrated seamlessly within a unified computational framework. PMID:26596737

  11. Dynamics of quantum correlation of four qubits system

    NASA Astrophysics Data System (ADS)

    Gebremariam, Tesfay; Li, Wenlin; Li, Chong

    2016-09-01

    In the present report, we investigate the dynamics of quantum correlation of four qubits system, and we characterize this kind of dynamics by quantum consonance and concurrence as measurement of quantum correlation and entanglement, respectively. By this measurement, one can easily study if non-entangled quantum correlation can transfer to entanglement. In our model, we find that this case cannot be realized. In addition, we constructed a four qubits swapping gate, which is made up of two bipartite swapping gates. Under this composite gate the quantum correlation is exchanged between two entangled pairs. The influence of the physical parameters like the purity and the amount of entanglement of the initial states is also examined.

  12. Cavity-assisted dynamical quantum phase transition at bifurcation points

    NASA Astrophysics Data System (ADS)

    Tian, Lin

    2016-04-01

    Coupling a quantum many-body system to a cavity can create bifurcation points in its phase diagram, where the ground state makes sudden switchings between different phases. Here we study the dynamical quantum phase transition of a transverse field Ising model coupled to a cavity. We show that an infinitesimal quench of the cavity driving at the bifurcation points induces gradual evolution of the Ising model to pass across the quantum critical point and excites quasiparticles. Meanwhile, when the driving is slowly ramped through the bifurcation points, the adiabaticity of the evolution and the number of quasiparticle excitations are strongly affected by cavity-induced nonlinearity. Introducing and manipulating cavity-induced nonlinearity hence provide an effective approach to control the dynamics and the adiabaticity of adiabatic quantum processes. This model can be implemented with superconducting quantum circuits.

  13. Chemical dynamics in the gas phase: Time-dependent quantum mechanics of chemical reactions

    SciTech Connect

    Gray, S.K.

    1993-12-01

    A major goal of this research is to obtain an understanding of the molecular reaction dynamics of three and four atom chemical reactions using numerically accurate quantum dynamics. This work involves: (i) the development and/or improvement of accurate quantum mechanical methods for the calculation and analysis of the properties of chemical reactions (e.g., rate constants and product distributions), and (ii) the determination of accurate dynamical results for selected chemical systems, which allow one to compare directly with experiment, determine the reliability of the underlying potential energy surfaces, and test the validity of approximate theories. This research emphasizes the use of recently developed time-dependent quantum mechanical methods, i.e. wave packet methods.

  14. Quantum dynamics of the avian compass

    NASA Astrophysics Data System (ADS)

    Walters, Zachary B.

    2014-10-01

    The ability of migratory birds to orient relative to the Earth's magnetic field is believed to involve a coherent superposition of two spin states of a radical electron pair. However, the mechanism by which this coherence can be maintained in the face of strong interactions with the cellular environment has remained unclear. This paper addresses the problem of decoherence between two electron spins due to hyperfine interaction with a bath of spin-1/2 nuclei. Dynamics of the radical pair density matrix are derived and shown to yield a simple mechanism for sensing magnetic field orientation. Rates of dephasing and decoherence are calculated ab initio and found to yield millisecond coherence times, consistent with behavioral experiments.

  15. Quantum dynamics of the avian compass.

    PubMed

    Walters, Zachary B

    2014-10-01

    The ability of migratory birds to orient relative to the Earth's magnetic field is believed to involve a coherent superposition of two spin states of a radical electron pair. However, the mechanism by which this coherence can be maintained in the face of strong interactions with the cellular environment has remained unclear. This paper addresses the problem of decoherence between two electron spins due to hyperfine interaction with a bath of spin-1/2 nuclei. Dynamics of the radical pair density matrix are derived and shown to yield a simple mechanism for sensing magnetic field orientation. Rates of dephasing and decoherence are calculated ab initio and found to yield millisecond coherence times, consistent with behavioral experiments. PMID:25375526

  16. Quantum centipedes: collective dynamics of interacting quantum walkers

    NASA Astrophysics Data System (ADS)

    Krapivsky, P. L.; Luck, J. M.; Mallick, K.

    2016-08-01

    We consider the quantum centipede made of N fermionic quantum walkers on the one-dimensional lattice interacting by means of the simplest of all hard-bound constraints: the distance between two consecutive fermions is either one or two lattice spacings. This composite quantum walker spreads ballistically, just as the simple quantum walk. However, because of the interactions between the internal degrees of freedom, the distribution of its center-of-mass velocity displays numerous ballistic fronts in the long-time limit, corresponding to singularities in the empirical velocity distribution. The spectrum of the centipede and the corresponding group velocities are analyzed by direct means for the first few values of N. Some analytical results are obtained for arbitrary N by exploiting an exact mapping of the problem onto a free-fermion system. We thus derive the maximal velocity describing the ballistic spreading of the two extremal fronts of the centipede wavefunction, including its non-trivial value in the large-N limit.

  17. Pattern dynamics and spatiotemporal chaos in the quantum Zakharov equations.

    PubMed

    Misra, A P; Shukla, P K

    2009-05-01

    The dynamical behavior of the nonlinear interaction of quantum Langmuir waves (QLWs) and quantum ion-acoustic waves (QIAWs) is studied in the one-dimensional quantum Zakharov equations. Numerical simulations of coupled QLWs and QIAWs reveal that many coherent solitary patterns can be excited and saturated via the modulational instability of unstable harmonic modes excited by a modulation wave number of monoenergetic QLWs. The evolution of such solitary patterns may undergo the states of spatially partial coherence (SPC), coexistence of temporal chaos and spatiotemporal chaos (STC), as well as STC. The SPC state is essentially due to ion-acoustic wave emission and due to quantum diffraction, while the STC is caused by the combined effects of SPC and quantum diffraction, as well as by collisions and fusions among patterns in stochastic motion. The energy in the system is strongly redistributed, which may switch on the onset of weak turbulence in dense quantum plasmas. PMID:19518570

  18. Pattern dynamics and spatiotemporal chaos in the quantum Zakharov equations

    SciTech Connect

    Misra, A. P.; Shukla, P. K.

    2009-05-15

    The dynamical behavior of the nonlinear interaction of quantum Langmuir waves (QLWs) and quantum ion-acoustic waves (QIAWs) is studied in the one-dimensional quantum Zakharov equations. Numerical simulations of coupled QLWs and QIAWs reveal that many coherent solitary patterns can be excited and saturated via the modulational instability of unstable harmonic modes excited by a modulation wave number of monoenergetic QLWs. The evolution of such solitary patterns may undergo the states of spatially partial coherence (SPC), coexistence of temporal chaos and spatiotemporal chaos (STC), as well as STC. The SPC state is essentially due to ion-acoustic wave emission and due to quantum diffraction, while the STC is caused by the combined effects of SPC and quantum diffraction, as well as by collisions and fusions among patterns in stochastic motion. The energy in the system is strongly redistributed, which may switch on the onset of weak turbulence in dense quantum plasmas.

  19. Frictionless quantum quenches in ultracold gases: A quantum-dynamical microscope

    SciTech Connect

    Campo, A. de

    2011-09-15

    In this Rapid Communication, a method is proposed to spatially scale up a trapped ultracold gas while conserving the quantum correlations of the initial many-body state. For systems supporting self-similar dynamics, this is achieved by implementing an engineered finite-time quench of the harmonic trap, which induces a frictionless expansion of the gas and acts as a quantum dynamical microscope.

  20. Quantum dynamics of the O + OH -> H + O2 reaction at low temperatures

    SciTech Connect

    Kendrick, Brian Kent; Quemener, Goulven; Balakrishnan, Naduvalath

    2008-01-01

    We report quantum dynamics calculations of rate coefficients for the O + OH {yields} H + O{sub 2} reaction on two potential energy surfaces (PESs) using a time-independent quantum formalism based on hyperspherical coordinates. Our calculations show that the rate coefficient remains largely constant in the temperature range 10--39 K, in agreement with the conclusions of a recent experimental study [Carty et al., J. Phys. Chem. A 110, 3101 (2006)]. This is in constrast with the quantum calculations of Xu et al. [J. Chem. Phys. 127, 024304 (2007)] which, using the same PES, predicted two orders of magnitude drop in the rate coefficient value from 39 K to 10 K. Implications of our findings to oxygen chemistry in the interstellar medium are discussed.

  1. Quantum dynamics simulation with classical oscillators

    NASA Astrophysics Data System (ADS)

    Briggs, John S.; Eisfeld, Alexander

    2013-12-01

    In a previous paper [J. S. Briggs and A. Eisfeld, Phys. Rev. APLRAAN1050-294710.1103/PhysRevA.85.052111 85, 052111 (2012)] we showed that the time development of the complex amplitudes of N coupled quantum states can be mapped by the time development of positions and velocities of N coupled classical oscillators. Here we examine to what extent this mapping can be realized to simulate the “quantum,” properties of entanglement and qubit manipulation. By working through specific examples, e.g., of quantum gate operation, we seek to illuminate quantum and classical differences which hitherto have been treated more mathematically. In addition, we show that important quantum coupled phenomena, such as the Landau-Zener transition and the occurrence of Fano resonances can be simulated by classical oscillators.

  2. The classical and quantum dynamics of molecular spins on graphene.

    PubMed

    Cervetti, Christian; Rettori, Angelo; Pini, Maria Gloria; Cornia, Andrea; Repollés, Ana; Luis, Fernando; Dressel, Martin; Rauschenbach, Stephan; Kern, Klaus; Burghard, Marko; Bogani, Lapo

    2016-02-01

    Controlling the dynamics of spins on surfaces is pivotal to the design of spintronic and quantum computing devices. Proposed schemes involve the interaction of spins with graphene to enable surface-state spintronics and electrical spin manipulation. However, the influence of the graphene environment on the spin systems has yet to be unravelled. Here we explore the spin-graphene interaction by studying the classical and quantum dynamics of molecular magnets on graphene. Whereas the static spin response remains unaltered, the quantum spin dynamics and associated selection rules are profoundly modulated. The couplings to graphene phonons, to other spins, and to Dirac fermions are quantified using a newly developed model. Coupling to Dirac electrons introduces a dominant quantum relaxation channel that, by driving the spins over Villain's threshold, gives rise to fully coherent, resonant spin tunnelling. Our findings provide fundamental insight into the interaction between spins and graphene, establishing the basis for electrical spin manipulation in graphene nanodevices. PMID:26641019

  3. The classical and quantum dynamics of molecular spins on graphene

    NASA Astrophysics Data System (ADS)

    Cervetti, Christian; Rettori, Angelo; Pini, Maria Gloria; Cornia, Andrea; Repollés, Ana; Luis, Fernando; Dressel, Martin; Rauschenbach, Stephan; Kern, Klaus; Burghard, Marko; Bogani, Lapo

    2016-02-01

    Controlling the dynamics of spins on surfaces is pivotal to the design of spintronic and quantum computing devices. Proposed schemes involve the interaction of spins with graphene to enable surface-state spintronics and electrical spin manipulation. However, the influence of the graphene environment on the spin systems has yet to be unravelled. Here we explore the spin-graphene interaction by studying the classical and quantum dynamics of molecular magnets on graphene. Whereas the static spin response remains unaltered, the quantum spin dynamics and associated selection rules are profoundly modulated. The couplings to graphene phonons, to other spins, and to Dirac fermions are quantified using a newly developed model. Coupling to Dirac electrons introduces a dominant quantum relaxation channel that, by driving the spins over Villain’s threshold, gives rise to fully coherent, resonant spin tunnelling. Our findings provide fundamental insight into the interaction between spins and graphene, establishing the basis for electrical spin manipulation in graphene nanodevices.

  4. Quantum grow--A quantum dynamics sampling approach for growing potential energy surfaces and nonadiabatic couplings

    SciTech Connect

    Godsi, Oded; Peskin, Uri; Collins, Michael A.

    2010-03-28

    A quantum sampling algorithm for the interpolation of diabatic potential energy matrices by the Grow method is introduced. The new procedure benefits from penetration of the wave packet into classically forbidden regions, and the accurate quantum mechanical description of nonadiabatic transitions. The increased complexity associated with running quantum dynamics is reduced by using approximate low order expansions of the nuclear wave function within a Multi-configuration time-dependent Hartree scheme during the Grow process. The sampling algorithm is formulated and applied for three representative test cases, demonstrating the recovery of analytic potentials by the interpolated ones, and the convergence of a dynamic observable.

  5. Lectures on Dynamical Models for Quantum Measurements

    NASA Astrophysics Data System (ADS)

    Nieuwenhuizen, Theo M.; Perarnau-Llobet, Martí Balian, Roger

    2015-10-01

    In textbooks, ideal quantum measurements are described in terms of the tested system only by the collapse postulate and Born's rule. This level of description offers a rather flexible position for the interpretation of quantum mechanics. Here we analyse an ideal measurement as a process of interaction between the tested system S and an apparatus A, so as to derive the properties postulated in textbooks. We thus consider within standard quantum mechanics the measurement of a quantum spin component ŝz by an apparatus A, being a magnet coupled to a bath. We first consider the evolution of the density operator of S+A describing a large set of runs of the measurement process. The approach describes the disappearance of the off-diagonal terms ("truncation") of the density matrix as a physical effect due to A, while the registration of the outcome has classical features due to the large size of the pointer variable, the magnetisation. A quantum ambiguity implies that the density matrix at the final time can be decomposed on many bases, not only the one of the measurement. This quantum oddity prevents to connect individual outcomes to measurements, a difficulty known as the "measurement problem". It is shown that it is circumvented by the apparatus as well, since the evolution in a small time interval erases all decompositions, except the one on the measurement basis. Once one can derive the outcome of individual events from quantum theory, the so-called "collapse of the wave function" or the "reduction of the state" appears as the result of a selection of runs among the original large set. Hence nothing more than standard quantum mechanics is needed to explain features of measurements. The employed statistical formulation is advocated for the teaching of quantum theory.

  6. Quantum chemical calculation of the equilibrium structures of small metal atom clusters

    NASA Technical Reports Server (NTRS)

    Kahn, L. R.

    1982-01-01

    Metal atom clusters are studied based on the application of ab initio quantum mechanical approaches. Because these large 'molecular' systems pose special practical computational problems in the application of the quantum mechanical methods, there is a special need to find simplifying techniques that do not compromise the reliability of the calculations. Research is therefore directed towards various aspects of the implementation of the effective core potential technique for the removal of the metal atom core electrons from the calculations.

  7. The quantum dynamics of electronically nonadiabatic chemical reactions

    NASA Technical Reports Server (NTRS)

    Truhlar, Donald G.

    1993-01-01

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

  8. The quantum dynamics of electronically nonadiabatic chemical reactions

    NASA Astrophysics Data System (ADS)

    Truhlar, Donald G.

    1993-04-01

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

  9. Quantum-like model of unconscious–conscious dynamics

    PubMed Central

    Khrennikov, Andrei

    2015-01-01

    We present a quantum-like model of sensation–perception dynamics (originated in Helmholtz theory of unconscious inference) based on the theory of quantum apparatuses and instruments. We illustrate our approach with the model of bistable perception of a particular ambiguous figure, the Schröder stair. This is a concrete model for unconscious and conscious processing of information and their interaction. The starting point of our quantum-like journey was the observation that perception dynamics is essentially contextual which implies impossibility of (straightforward) embedding of experimental statistical data in the classical (Kolmogorov, 1933) framework of probability theory. This motivates application of nonclassical probabilistic schemes. And the quantum formalism provides a variety of the well-approved and mathematically elegant probabilistic schemes to handle results of measurements. The theory of quantum apparatuses and instruments is the most general quantum scheme describing measurements and it is natural to explore it to model the sensation–perception dynamics. In particular, this theory provides the scheme of indirect quantum measurements which we apply to model unconscious inference leading to transition from sensations to perceptions. PMID:26283979

  10. Optimal dynamics for quantum-state and entanglement transfer through homogeneous quantum systems

    SciTech Connect

    Banchi, L.; Apollaro, T. J. G.; Cuccoli, A.; Vaia, R.; Verrucchi, P.

    2010-11-15

    The capability of faithfully transmit quantum states and entanglement through quantum channels is one of the key requirements for the development of quantum devices. Different solutions have been proposed to accomplish such a challenging task, which, however, require either an ad hoc engineering of the internal interactions of the physical system acting as the channel or specific initialization procedures. Here we show that optimal dynamics for efficient quantum-state and entanglement transfer can be attained in generic quantum systems with homogeneous interactions by tuning the coupling between the system and the two attached qubits. We devise a general procedure to determine the optimal coupling, and we explicitly implement it in the case of a channel consisting of a spin-(1/2)XY chain. The quality of quantum-state and entanglement transfer is found to be very good and, remarkably, almost independent of the channel length.

  11. Quantum Information Biology: From Theory of Open Quantum Systems to Adaptive Dynamics

    NASA Astrophysics Data System (ADS)

    Asano, Masanari; Basieva, Irina; Khrennikov, Andrei; Ohya, Masanori; Tanaka, Yoshiharu; Yamato, Ichiro

    This chapter reviews quantum(-like) information biology (QIB). Here biology is treated widely as even covering cognition and its derivatives: psychology and decision making, sociology, and behavioral economics and finances. QIB provides an integrative description of information processing by bio-systems at all scales of life: from proteins and cells to cognition, ecological and social systems. Mathematically QIB is based on the theory of adaptive quantum systems (which covers also open quantum systems). Ideologically QIB is based on the quantum-like (QL) paradigm: complex bio-systems process information in accordance with the laws of quantum information and probability. This paradigm is supported by plenty of statistical bio-data collected at all bio-scales. QIB re ects the two fundamental principles: a) adaptivity; and, b) openness (bio-systems are fundamentally open). In addition, quantum adaptive dynamics provides the most generally possible mathematical representation of these principles.

  12. Recent Advances in Quantum Dynamics of Bimolecular Reactions

    NASA Astrophysics Data System (ADS)

    Zhang, Dong H.; Guo, Hua

    2016-05-01

    In this review, we survey the latest advances in theoretical understanding of bimolecular reaction dynamics in the past decade. The remarkable recent progress in this field has been driven by more accurate and efficient ab initio electronic structure theory, effective potential-energy surface fitting techniques, and novel quantum scattering algorithms. Quantum mechanical characterization of bimolecular reactions continues to uncover interesting dynamical phenomena in atom-diatom reactions and beyond, reaching an unprecedented level of sophistication. In tandem with experimental explorations, these theoretical developments have greatly advanced our understanding of key issues in reaction dynamics, such as microscopic reaction mechanisms, mode specificity, product energy disposal, influence of reactive resonances, and nonadiabatic effects.

  13. Fractional quantum mechanics on networks: Long-range dynamics and quantum transport.

    PubMed

    Riascos, A P; Mateos, José L

    2015-11-01

    In this paper we study the quantum transport on networks with a temporal evolution governed by the fractional Schrödinger equation. We generalize the dynamics based on continuous-time quantum walks, with transitions to nearest neighbors on the network, to the fractional case that allows long-range displacements. By using the fractional Laplacian matrix of a network, we establish a formalism that combines a long-range dynamics with the quantum superposition of states; this general approach applies to any type of connected undirected networks, including regular, random, and complex networks, and can be implemented from the spectral properties of the Laplacian matrix. We study the fractional dynamics and its capacity to explore the network by means of the transition probability, the average probability of return, and global quantities that characterize the efficiency of this quantum process. As a particular case, we explore analytically these quantities for circulant networks such as rings, interacting cycles, and complete graphs. PMID:26651751

  14. Fractional quantum mechanics on networks: Long-range dynamics and quantum transport

    NASA Astrophysics Data System (ADS)

    Riascos, A. P.; Mateos, José L.

    2015-11-01

    In this paper we study the quantum transport on networks with a temporal evolution governed by the fractional Schrödinger equation. We generalize the dynamics based on continuous-time quantum walks, with transitions to nearest neighbors on the network, to the fractional case that allows long-range displacements. By using the fractional Laplacian matrix of a network, we establish a formalism that combines a long-range dynamics with the quantum superposition of states; this general approach applies to any type of connected undirected networks, including regular, random, and complex networks, and can be implemented from the spectral properties of the Laplacian matrix. We study the fractional dynamics and its capacity to explore the network by means of the transition probability, the average probability of return, and global quantities that characterize the efficiency of this quantum process. As a particular case, we explore analytically these quantities for circulant networks such as rings, interacting cycles, and complete graphs.

  15. Acceleration of adiabatic quantum dynamics in electromagnetic fields

    SciTech Connect

    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.

  16. Stochastic Approximation of Dynamical Exponent at Quantum Critical Point

    NASA Astrophysics Data System (ADS)

    Suwa, Hidemaro; Yasuda, Shinya; Todo, Synge

    We have developed a unified finite-size scaling method for quantum phase transitions that requires no prior knowledge of the dynamical exponent z. During a quantum Monte Carlo simulation, the temperature is automatically tuned by the Robbins-Monro stochastic approximation method, being proportional to the lowest gap of the finite-size system. The dynamical exponent is estimated in a straightforward way from the system-size dependence of the temperature. As a demonstration of our novel method, the two-dimensional S = 1 / 2 quantum XY model, or equivalently the hard-core boson system, in uniform and staggered magnetic fields is investigated in the combination of the world-line quantum Monte Carlo worm algorithm. In the absence of a uniform magnetic field, we obtain the fully consistent result with the Lorentz invariance at the quantum critical point, z = 1 . Under a finite uniform magnetic field, on the other hand, the dynamical exponent becomes two, and the mean-field universality with effective dimension (2+2) governs the quantum phase transition. We will discuss also the system with random magnetic fields, or the dirty boson system, bearing a non-trivial dynamical exponent.Reference: S. Yasuda, H. Suwa, and S. Todo Phys. Rev. B 92, 104411 (2015); arXiv:1506.04837

  17. Investigating non-Markovian dynamics of quantum open systems

    NASA Astrophysics Data System (ADS)

    Chen, Yusui

    Quantum open system coupled to a non-Markovian environment has recently attracted widespread interest for its important applications in quantum information processing and quantum dissipative systems. New phenomena induced by the non-Markovian environment have been discovered in variety of research areas ranging from quantum optics, quantum decoherence to condensed matter physics. However, the study of the non-Markovian quantum open system is known a difficult problem due to its technical complexity in deriving the fundamental equation of motion and elusive conceptual issues involving non-equilibrium dynamics for a strong coupled environment. The main purpose of this thesis is to introduce several new techniques of solving the quantum open systems including a systematic approach to dealing with non-Markovian master equations from a generic quantum-state diffusion (QSD) equation. In the first part of this thesis, we briefly introduce the non-Markovian quantum-state diffusion approach, and illustrate some pronounced non-Markovian quantum effects through numerical investigation on a cavity-QED model. Then we extend the non-Markovian QSD theory to an interesting model where the environment has a hierarchical structure, and find out the exact non-Markovian QSD equation of this model system. We observe the generation of quantum entanglement due to the interplay between the non-Markovian environment and the cavity. In the second part, we show an innovative method to obtain the exact non-Markovian master equations for a set of generic quantum open systems based on the corresponding non-Markovian QSD equations. Multiple-qubit systems and multilevel systems are discussed in details as two typical examples. Particularly, we derive the exact master equation for a model consisting of a three-level atom coupled to an optical cavity and controlled by an external laser field. Additionally, we discuss in more general context the mathematical similarity between the multiple

  18. Electron Spin Dynamics in Semiconductor Quantum Dots

    SciTech Connect

    Marie, X.; Belhadj, T.; Urbaszek, B.; Amand, T.; Krebs, O.; Lemaitre, A.; Voisin, P.

    2011-07-15

    An electron spin confined to a semiconductor quantum dot is not subject to the classical spin relaxation mechanisms known for free carriers but it strongly interacts with the nuclear spin system via the hyperfine interaction. We show in time resolved photoluminescence spectroscopy experiments on ensembles of self assembled InAs quantum dots in GaAs that this interaction leads to strong electron spin dephasing.

  19. Relativistic Quantum Metrology in Open System Dynamics

    PubMed Central

    Tian, Zehua; Wang, Jieci; Fan, Heng; Jing, Jiliang

    2015-01-01

    Quantum metrology studies the ultimate limit of precision in estimating a physical quantity if quantum strategies are exploited. Here we investigate the evolution of a two-level atom as a detector which interacts with a massless scalar field using the master equation approach for open quantum system. We employ local quantum estimation theory to estimate the Unruh temperature when probed by a uniformly accelerated detector in the Minkowski vacuum. In particular, we evaluate the Fisher information (FI) for population measurement, maximize its value over all possible detector preparations and evolution times, and compare its behavior with that of the quantum Fisher information (QFI). We find that the optimal precision of estimation is achieved when the detector evolves for a long enough time. Furthermore, we find that in this case the FI for population measurement is independent of initial preparations of the detector and is exactly equal to the QFI, which means that population measurement is optimal. This result demonstrates that the achievement of the ultimate bound of precision imposed by quantum mechanics is possible. Finally, we note that the same configuration is also available to the maximum of the QFI itself. PMID:25609187

  20. Communication: Quantum six-dimensional calculations of the coupled translation-rotation eigenstates of H2O@C60.

    PubMed

    Felker, Peter M; Bačić, Zlatko

    2016-05-28

    We report rigorous quantum calculations of the translation-rotation (TR) eigenstates of para- and ortho-H2O@C60. They provide a comprehensive description of the dynamical behavior of H2O inside the fullerene having icosahedral (Ih) symmetry. The TR eigenstates are assigned in terms of the irreducible representations of the proper symmetry group of H2O@C60, as well as the appropriate translational and rotational quantum numbers. The coupling between the orbital and the rotational angular momenta of the caged H2O gives rise to the total angular momentum λ, which additionally labels each TR level. The calculated TR levels allow tentative assignments of a number of transitions in the recent experimental INS spectra of H2O@C60 that have not been assigned previously. PMID:27250272

  1. Communication: Quantum six-dimensional calculations of the coupled translation-rotation eigenstates of H2O@C60

    NASA Astrophysics Data System (ADS)

    Felker, Peter M.; Bačić, Zlatko

    2016-05-01

    We report rigorous quantum calculations of the translation-rotation (TR) eigenstates of para- and ortho-H2O@C60. They provide a comprehensive description of the dynamical behavior of H2O inside the fullerene having icosahedral (Ih) symmetry. The TR eigenstates are assigned in terms of the irreducible representations of the proper symmetry group of H2O@C60, as well as the appropriate translational and rotational quantum numbers. The coupling between the orbital and the rotational angular momenta of the caged H2O gives rise to the total angular momentum λ, which additionally labels each TR level. The calculated TR levels allow tentative assignments of a number of transitions in the recent experimental INS spectra of H2O@C60 that have not been assigned previously.

  2. Analytic and numerical calculations of quantum synchrotron spectra from relativistic electron distributions

    NASA Technical Reports Server (NTRS)

    Brainerd, J. J.; Petrosian, V.

    1987-01-01

    Calculations are performed numerically and analytically of synchrotron spectra for thermal and power-law electron distributions using the single-particle synchrotron power spectrum derived from quantum electrodynamics. It is found that the photon energy at which quantum effects appear is proportional to temperature and independent of field strength for thermal spectra; quantum effects introduce an exponential roll-off away from the classical spectra. For power law spectra, the photon energy at which quantum effects appear is inversely proportional to the magnetic field strength; quantum effects produce a steeper power law than is found classically. The results are compared with spectra derived from the classical power spectrum with an energy cutoff ensuring conservation of energy. It is found that an energy cutoff is generally an inadequate approximation of quantum effects for low photon energies and for thermal spectra, but gives reasonable results for high-energy emission from power-law electron distributions.

  3. Quantum dynamics and electronic spectroscopy within the framework of wavelets

    NASA Astrophysics Data System (ADS)

    Toutounji, Mohamad

    2013-03-01

    This paper serves as a first-time report on formulating important aspects of electronic spectroscopy and quantum dynamics in condensed harmonic systems using the framework of wavelets, and a stepping stone to our future work on developing anharmonic wavelets. The Morlet wavelet is taken to be the mother wavelet for the initial state of the system of interest. This work reports daughter wavelets that may be used to study spectroscopy and dynamics of harmonic systems. These wavelets are shown to arise naturally upon optical electronic transition of the system of interest. Natural birth of basis (daughter) wavelets emerging on exciting an electronic two-level system coupled, both linearly and quadratically, to harmonic phonons is discussed. It is shown that this takes place through using the unitary dilation and translation operators, which happen to be part of the time evolution operator of the final electronic state. The corresponding optical autocorrelation function and linear absorption spectra are calculated to test the applicability and correctness of the herein results. The link between basis wavelets and the Liouville space generating function is established. An anharmonic mother wavelet is also proposed in the case of anharmonic electron-phonon coupling. A brief description of deriving anharmonic wavelets and the corresponding anharmonic Liouville space generating function is explored. In conclusion, a mother wavelet (be it harmonic or anharmonic) which accounts for Duschinsky mixing is suggested.

  4. Quantum vibrational dynamics of the Ar2ICl cluster

    NASA Astrophysics Data System (ADS)

    Valdés, Álvaro; Prosmiti, Rita

    2016-03-01

    Quantum mechanical multiconfiguration time-dependent Hartree (MCTDH) calculations are presented for the Ar2ICl cluster. The Hamiltonian operator is expressed in satellite coordinates, with its potential term being represented as a sum of the three-body ArICl ab initio parameterized interactions plus the Ar-Ar ones. The potential surface shows different type of low-lying minima (global and local), that influence the vibrational dynamics of the system. The vibrational ground state properties and specific vibrationally excited states are obtained from improved relaxation MCTDH calculations employing a large number of basis set functions, especially for the angular part, to achieve convergence. By analyzing the spatial density distributions of the vibrational states we are able to characterize the corresponding states to different isomers, such as tetrahedral, linear, bending type ones. The binding energy of each isomer is also computed, and they contribute to evaluate their relative stability, as well as the importance of the underlying multiple minima of the potential surface.

  5. Advancements in dynamic kill calculations for blowout wells

    SciTech Connect

    Kouba, G.E. . Production Fluids Div.); MacDougall, G.R. ); Schumacher, B.W. . Information Technology Dept.)

    1993-09-01

    This paper addresses the development, interpretation, and use of dynamic kill equations. To this end, three simple calculation techniques are developed for determining the minimum dynamic kill rate. Two techniques contain only single-phase calculations and are independent of reservoir inflow performance. Despite these limitations, these two methods are useful for bracketing the minimum flow rates necessary to kill a blowing well. For the third technique, a simplified mechanistic multiphase-flow model is used to determine a most-probable minimum kill rate.

  6. Communications: Evaluation of the nondiabaticity of quantum molecular dynamics with the dephasing representation of quantum fidelity

    NASA Astrophysics Data System (ADS)

    Zimmermann, Tomáš; Vaníček, Jiří

    2010-06-01

    We propose an approximate method for evaluating the importance of non-Born-Oppenheimer effects on the quantum dynamics of nuclei. The method uses a generalization of the dephasing representation (DR) of quantum fidelity to several diabatic potential energy surfaces and its computational cost is the cost of dynamics of a classical phase space distribution. It can be implemented easily into any molecular dynamics program and also can utilize on-the-fly ab initio electronic structure information. We test the methodology on three model problems introduced by Tully and on the photodissociation of NaI. The results show that for dynamics close to the diabatic limit, the decay of fidelity due to nondiabatic effects is described accurately by the DR. In this regime, unlike the mixed quantum-classical methods such as surface hopping or Ehrenfest dynamics, the DR can capture more subtle quantum effects than the population transfer between potential energy surfaces. Hence we propose using the DR to estimate the dynamical importance of diabatic, spin-orbit, or other couplings between potential energy surfaces. The acquired information can help reduce the complexity of a studied system without affecting the accuracy of the quantum simulation.

  7. Investigations of quantum pendulum dynamics in a spin-1 BEC

    NASA Astrophysics Data System (ADS)

    Hoang, Thai; Gerving, Corey; Land, Ben; Anquez, Martin; Hamley, Chris; Chapman, Michael

    2013-05-01

    We investigate the quantum spin dynamics of a spin-1 BEC initialized to an unstable critical point of the dynamical phase space. The subsequent evolution of the collective states of the system is analogous to an inverted simple pendulum in the quantum limit and yields non-classical states with quantum correlations. For short evolution times in the low depletion limit, we observe squeezed states and for longer times beyond the low depletion limit we observe highly non-Gaussian distributions. C.D. Hamley, C.S. Gerving, T.M. Hoang, E.M. Bookjans, and M.S. Chapman, ``Spin-Nematic Squeezed Vacuum in a Quantum Gas,'' Nature Physics 8, 305-308 (2012).

  8. Combining dynamical decoupling with fault-tolerant quantum computation

    SciTech Connect

    Ng, Hui Khoon; Preskill, John; Lidar, Daniel A.

    2011-07-15

    We study how dynamical decoupling (DD) pulse sequences can improve the reliability of quantum computers. We prove upper bounds on the accuracy of DD-protected quantum gates and derive sufficient conditions for DD-protected gates to outperform unprotected gates. Under suitable conditions, fault-tolerant quantum circuits constructed from DD-protected gates can tolerate stronger noise and have a lower overhead cost than fault-tolerant circuits constructed from unprotected gates. Our accuracy estimates depend on the dynamics of the bath that couples to the quantum computer and can be expressed either in terms of the operator norm of the bath's Hamiltonian or in terms of the power spectrum of bath correlations; we explain in particular how the performance of recursively generated concatenated pulse sequences can be analyzed from either viewpoint. Our results apply to Hamiltonian noise models with limited spatial correlations.

  9. Quantum simulation of the dynamical Casimir effect with trapped ions

    NASA Astrophysics Data System (ADS)

    Trautmann, N.; Hauke, P.

    2016-04-01

    Quantum vacuum fluctuations are a direct manifestation of Heisenberg’s uncertainty principle. The dynamical Casimir effect (DCE) allows for the observation of these vacuum fluctuations by turning them into real, observable photons. However, the observation of this effect in a cavity QED experiment would require the rapid variation of the length of a cavity with relativistic velocities, a daunting challenge. Here, we propose a quantum simulation of the DCE using an ion chain confined in a segmented ion trap. We derive a discrete model that enables us to map the dynamics of the multimode radiation field inside a variable-length cavity to radial phonons of the ion crystal. We perform a numerical study comparing the ion-chain quantum simulation under realistic experimental parameters to an ideal Fabry–Perot cavity, demonstrating the viability of the mapping. The proposed quantum simulator, therefore, allows for probing the photon (respectively phonon) production caused by the DCE on the single photon level.

  10. Long-distance quantum transport dynamics in macromolecules

    NASA Astrophysics Data System (ADS)

    Schneider, E.; Faccioli, P.

    2014-04-01

    Using renormalization group methods, we develop a rigorous coarse-grained representation of the dissipative dynamics of quantum excitations propagating inside open macromolecular systems. We show that, at very low spatial resolution, this quantum transport theory reduces to a modified Brownian process, in which quantum delocalization effects are accounted for by means of an effective term in the Onsager-Machlup functional. Using this formulation, we derive a simple analytic solution for the time-dependent probability of observing the quantum excitation at a given point in the macromolecule. This formula can be used to predict the migration of natural or charged quantum excitations in a variety of molecular systems, including biological and organic polymers, organic crystalline transistors, or photosynthetic complexes. For illustration purposes, we apply this method to investigate inelastic electronic hole transport in a long homo-DNA chain.

  11. Optimal approach to quantum communication using dynamic programming.

    PubMed

    Jiang, Liang; Taylor, Jacob M; Khaneja, Navin; Lukin, Mikhail D

    2007-10-30

    Reliable preparation of entanglement between distant systems is an outstanding problem in quantum information science and quantum communication. In practice, this has to be accomplished by noisy channels (such as optical fibers) that generally result in exponential attenuation of quantum signals at large distances. A special class of quantum error correction protocols, quantum repeater protocols, can be used to overcome such losses. In this work, we introduce a method for systematically optimizing existing protocols and developing more efficient protocols. Our approach makes use of a dynamic programming-based searching algorithm, the complexity of which scales only polynomially with the communication distance, letting us efficiently determine near-optimal solutions. We find significant improvements in both the speed and the final-state fidelity for preparing long-distance entangled states. PMID:17959783

  12. Accurate non-adiabatic quantum dynamics from pseudospectral sampling of time-dependent Gaussian basis sets

    NASA Astrophysics Data System (ADS)

    Heaps, Charles W.; Mazziotti, David A.

    2016-08-01

    Quantum molecular dynamics requires an accurate representation of the molecular potential energy surface from a minimal number of electronic structure calculations, particularly for nonadiabatic dynamics where excited states are required. In this paper, we employ pseudospectral sampling of time-dependent Gaussian basis functions for the simulation of non-adiabatic dynamics. Unlike other methods, the pseudospectral Gaussian molecular dynamics tests the Schrödinger equation with N Dirac delta functions located at the centers of the Gaussian functions reducing the scaling of potential energy evaluations from O ( N 2 ) to O ( N ) . By projecting the Gaussian basis onto discrete points in space, the method is capable of efficiently and quantitatively describing the nonadiabatic population transfer and intra-surface quantum coherence. We investigate three model systems: the photodissociation of three coupled Morse oscillators, the bound state dynamics of two coupled Morse oscillators, and a two-dimensional model for collinear triatomic vibrational dynamics. In all cases, the pseudospectral Gaussian method is in quantitative agreement with numerically exact calculations. The results are promising for nonadiabatic molecular dynamics in molecular systems where strongly correlated ground or excited states require expensive electronic structure calculations.

  13. Thermal Gaussian molecular dynamics for quantum dynamics simulations of many-body systems: application to liquid para-hydrogen.

    PubMed

    Georgescu, Ionut; Deckman, Jason; Fredrickson, Laura J; Mandelshtam, Vladimir A

    2011-05-01

    A new method, here called thermal Gaussian molecular dynamics (TGMD), for simulating the dynamics of quantum many-body systems has recently been introduced [I. Georgescu and V. A. Mandelshtam, Phys. Rev. B 82, 094305 (2010)]. As in the centroid molecular dynamics (CMD), in TGMD the N-body quantum system is mapped to an N-body classical system. The associated both effective Hamiltonian and effective force are computed within the variational Gaussian wave-packet approximation. The TGMD is exact for the high-temperature limit, accurate for short times, and preserves the quantum canonical distribution. For a harmonic potential and any form of operator Â, it provides exact time correlation functions C(AB)(t) at least for the case of B, a linear combination of the position, x, and momentum, p, operators. While conceptually similar to CMD and other quantum molecular dynamics approaches, the great advantage of TGMD is its computational efficiency. We introduce the many-body implementation and demonstrate it on the benchmark problem of calculating the velocity time auto-correlation function for liquid para-hydrogen, using a system of up to N = 2592 particles. PMID:21548675

  14. The implementation of ab initio quantum chemistry calculations on transporters.

    PubMed

    Cooper, M D; Hillier, I H

    1991-06-01

    The RHF and geometry optimization sections of the ab initio quantum chemistry code, GAMESS, have been optimized for a network of parallel microprocessors, Inmos T800-20 transputers, using both indirect and direct SCF techniques. The results indicate great scope for implementation of such codes on small parallel computer systems, very high efficiencies having been achieved, particularly in the cases of direct SCF and geometry optimization with large basis sets. The work, although performed upon one particular parallel system, the Meiko Computing Surface, is applicable to a wide range of parallel systems with both shared and distributed memory. PMID:1919615

  15. Quantum modeling of nonlinear dynamics of stock prices: Bohmian approach

    NASA Astrophysics Data System (ADS)

    Choustova, O.

    2007-08-01

    We use quantum mechanical methods to model the price dynamics in the financial market mathematically. We propose describing behavioral financial factors using the pilot-wave (Bohmian) model of quantum mechanics. The real price trajectories are determined (via the financial analogue of the second Newton law) by two financial potentials: the classical-like potential V (q) (“hard” market conditions) and the quantumlike potential U(q) (behavioral market conditions).

  16. Multielectron dynamics in the tunneling ionization of correlated quantum systems

    NASA Astrophysics Data System (ADS)

    Hollstein, Maximilian; Pfannkuche, Daniela

    2015-11-01

    The importance of multielectron dynamics during the tunneling ionization of a correlated quantum system is investigated. By comparison of the solution of the time-dependent Schrödinger equation with the time-dependent configuration-interaction singles approach, we demonstrate the importance of a multielectron description of the tunneling ionization process especially for weakly confined quantum systems. Within this context, we observe that adiabatic driving by an intense light field can even enhance the correlations between still trapped electrons.

  17. Quantum fluctuation effects on the quench dynamics of thermal quasicondensates

    NASA Astrophysics Data System (ADS)

    Świsłocki, Tomasz; Deuar, Piotr

    2016-07-01

    We study the influence of quantum fluctuations on the phase, density, and pair correlations in a trapped quasicondensate after a quench of the interaction strength. To do so, we derive a description similar to the stochastic Gross–Pitaevskii equation (SGPE) but keeping a fully quantum description of the low-energy fields using the positive-P representation. This allows us to treat both the quantum and thermal fluctuations together in an integrated way. A plain SGPE only allows for thermal fluctuations. The approach is applicable to such situations as finite temperature quantum quenches, but not equilibrium calculations due to the time limitations inherent in positive-P descriptions of interacting gases. One sees the appearance of antibunching, the generation of counter-propagating atom pairs, and increased phase fluctuations. We show that the behavior can be estimated by adding the T = 0 quantum fluctuation contribution to the thermal fluctuations described by the plain SGPE.

  18. Quantum chemical calculations for polymers and organic compounds

    NASA Technical Reports Server (NTRS)

    Lopez, J.; Yang, C.

    1982-01-01

    The relativistic effects of the orbiting electrons on a model compound were calculated. The computational method used was based on 'Modified Neglect of Differential Overlap' (MNDO). The compound tetracyanoplatinate was used since empirical measurement and calculations along "classical" lines had yielded many known properties. The purpose was to show that for large molecules relativity effects could not be ignored and that these effects could be calculated and yield data in closer agreement to empirical measurements. Both the energy band structure and molecular orbitals are depicted.

  19. Equation of state of dense plasmas: Orbital-free molecular dynamics as the limit of quantum molecular dynamics for high-Z elements

    SciTech Connect

    Danel, J.-F.; Blottiau, P.; Kazandjian, L.; Piron, R.; Torrent, M.

    2014-10-15

    The applicability of quantum molecular dynamics to the calculation of the equation of state of a dense plasma is limited at high temperature by computational cost. Orbital-free molecular dynamics, based on a semiclassical approximation and possibly on a gradient correction, is a simulation method available at high temperature. For a high-Z element such as lutetium, we examine how orbital-free molecular dynamics applied to the equation of state of a dense plasma can be regarded as the limit of quantum molecular dynamics at high temperature. For the normal mass density and twice the normal mass density, we show that the pressures calculated with the quantum approach converge monotonically towards those calculated with the orbital-free approach; we observe a faster convergence when the orbital-free approach includes the gradient correction. We propose a method to obtain an equation of state reproducing quantum molecular dynamics results up to high temperatures where this approach cannot be directly implemented. With the results already obtained for low-Z plasmas, the present study opens the way for reproducing the quantum molecular dynamics pressure for all elements up to high temperatures.

  20. Computer studies of multiple-quantum spin dynamics

    SciTech Connect

    Murdoch, J.B.

    1982-11-01

    The excitation and detection of multiple-quantum (MQ) transitions in Fourier transform NMR spectroscopy is an interesting problem in the quantum mechanical dynamics of spin systems as well as an important new technique for investigation of molecular structure. In particular, multiple-quantum spectroscopy can be used to simplify overly complex spectra or to separate the various interactions between a nucleus and its environment. The emphasis of this work is on computer simulation of spin-system evolution to better relate theory and experiment.

  1. A review of sigma models for quantum chaotic dynamics

    NASA Astrophysics Data System (ADS)

    Altland, Alexander; Gnutzmann, Sven; Haake, Fritz; Micklitz, Tobias

    2015-07-01

    We review the construction of the supersymmetric sigma model for unitary maps, using the color-flavor transformation. We then illustrate applications by three case studies in quantum chaos. In two of these cases, general Floquet maps and quantum graphs, we show that universal spectral fluctuations arise provided the pertinent classical dynamics are fully chaotic (ergodic and with decay rates sufficiently gapped away from zero). In the third case, the kicked rotor, we show how the existence of arbitrarily long-lived modes of excitation (diffusion) precludes universal fluctuations and entails quantum localization.

  2. A review of sigma models for quantum chaotic dynamics.

    PubMed

    Altland, Alexander; Gnutzmann, Sven; Haake, Fritz; Micklitz, Tobias

    2015-07-01

    We review the construction of the supersymmetric sigma model for unitary maps, using the color-flavor transformation. We then illustrate applications by three case studies in quantum chaos. In two of these cases, general Floquet maps and quantum graphs, we show that universal spectral fluctuations arise provided the pertinent classical dynamics are fully chaotic (ergodic and with decay rates sufficiently gapped away from zero). In the third case, the kicked rotor, we show how the existence of arbitrarily long-lived modes of excitation (diffusion) precludes universal fluctuations and entails quantum localization. PMID:26181515

  3. Quantum dissipative dynamics of two-level atoms in hyperbolic metamaterials

    NASA Astrophysics Data System (ADS)

    Cortes, Cristian; Jacob, Zubin

    2015-04-01

    Hyperbolic metamaterials (HMMs) represent a class of artificial nanostructured media that have garnered a lot of attention over the past few years due their broadband singularity in the photonic density of states. This unique property has led to many research directions ranging from subwavelength light manipulation to the control of radiative decay rates of quantum emitters in HMMs. Here, we apply a second quantization approach, first developed by Dekker (1975), to study the quantum dissipative dynamics of a two-level atom coupled to a hyperbolic medium. The Dekker quantization approach provides a framework that allows for non-Hermitian Hamiltonians whose imaginary part represents the dissipation of the quantum system. We calculate the resonance fluorescence spectrum and steady-state dynamics of a two-level atom in an HMM. Our results take into account non-idealities of the medium such as loss and finite unit-cell size and should be experimentally observable using current nanofabrication technology.

  4. Quantum dissipative dynamics of two-level atoms in hyperbolic metamaterials

    NASA Astrophysics Data System (ADS)

    Cortes, Cristian; Jacob, Zubin

    2015-05-01

    Hyperbolic metamaterials (HMMs) represent a class of artificial nanostructured media that have garnered a lot of attention over the past few years due their broadband singularity in the photonic density of states. This unique property has led to many research directions ranging from subwavelength light manipulation to the control of radiative decay rates of quantum emitters in HMMs. Here, we apply a second quantization approach first developed by H. Dekker (1975), to study the quantum dissipative dynamics of a two-level atom coupled to a hyperbolic medium. The Dekker quantization approach provides a framework that allows for non-Hermitian Hamiltonians whose imaginary part represents the dissipation of the quantum system. We calculate the resonance fluorescence spectrum and steady-state dynamics of a two-level atom in an HMM. Our results take into account non-idealities of the medium such as loss and finite unit-cell size and should be experimentally observable using current nanofabrication technology.

  5. Relaxation and coherent oscillations in the spin dynamics of II-VI diluted magnetic quantum wells

    NASA Astrophysics Data System (ADS)

    Ungar, F.; Cygorek, M.; Tamborenea, P. I.; Axt, V. M.

    2015-10-01

    We study theoretically the ultrafast spin dynamics of II-VI diluted magnetic quantum wells in the presence of spin-orbit interaction. We extend a recent study where it was shown that the spin-orbit interaction and the exchange sd coupling in bulk and quantum wells can compete resulting in qualitatively new dynamics when they act simultaneously. We concentrate on Hg1-x-yMnxCdyTe quantum wells, which have a highly tunable Rashba spin-orbit coupling. Our calculations use a recently developed formalism which incorporates electronic correlations originating from the exchange sd-coupling. We find that the dependence of electronic spin oscillations on the excess energy changes qualitatively depending on whether or not the spin-orbit interaction dominates or is of comparable strength with the sd interaction.

  6. Stochastic approximation of dynamical exponent at quantum critical point

    NASA Astrophysics Data System (ADS)

    Yasuda, Shinya; Suwa, Hidemaro; Todo, Synge

    2015-09-01

    We have developed a unified finite-size scaling method for quantum phase transitions that requires no prior knowledge of the dynamical exponent z . During a quantum Monte Carlo simulation, the temperature is automatically tuned by the Robbins-Monro stochastic approximation method, being proportional to the lowest gap of the finite-size system. The dynamical exponent is estimated in a straightforward way from the system-size dependence of the temperature. As a demonstration of our novel method, the two-dimensional S =1 /2 quantum X Y model in uniform and staggered magnetic fields is investigated in the combination of the world-line quantum Monte Carlo worm algorithm. In the absence of a uniform magnetic field, we obtain the fully consistent result with the Lorentz invariance at the quantum critical point, z =1 , i.e., the three-dimensional classical X Y universality class. Under a finite uniform magnetic field, on the other hand, the dynamical exponent becomes two, and the mean-field universality with effective dimension (2 +2 ) governs the quantum phase transition.

  7. Sensing of molecules using quantum dynamics.

    PubMed

    Migliore, Agostino; Naaman, Ron; Beratan, David N

    2015-05-12

    We design sensors where information is transferred between the sensing event and the actuator via quantum relaxation processes, through distances of a few nanometers. We thus explore the possibility of sensing using intrinsically quantum mechanical phenomena that are also at play in photobiology, bioenergetics, and information processing. Specifically, we analyze schemes for sensing based on charge transfer and polarization (electronic relaxation) processes. These devices can have surprising properties. Their sensitivity can increase with increasing separation between the sites of sensing (the receptor) and the actuator (often a solid-state substrate). This counterintuitive response and other quantum features give these devices favorable characteristics, such as enhanced sensitivity and selectivity. Using coherent phenomena at the core of molecular sensing presents technical challenges but also suggests appealing schemes for molecular sensing and information transfer in supramolecular structures. PMID:25911636

  8. Sensing of molecules using quantum dynamics

    PubMed Central

    Migliore, Agostino; Naaman, Ron; Beratan, David N.

    2015-01-01

    We design sensors where information is transferred between the sensing event and the actuator via quantum relaxation processes, through distances of a few nanometers. We thus explore the possibility of sensing using intrinsically quantum mechanical phenomena that are also at play in photobiology, bioenergetics, and information processing. Specifically, we analyze schemes for sensing based on charge transfer and polarization (electronic relaxation) processes. These devices can have surprising properties. Their sensitivity can increase with increasing separation between the sites of sensing (the receptor) and the actuator (often a solid-state substrate). This counterintuitive response and other quantum features give these devices favorable characteristics, such as enhanced sensitivity and selectivity. Using coherent phenomena at the core of molecular sensing presents technical challenges but also suggests appealing schemes for molecular sensing and information transfer in supramolecular structures. PMID:25911636

  9. Heideggerian dynamics and the monadological role of the 'between': A crossing with quantum brain dynamics.

    PubMed

    Globus, Gordon

    2015-12-01

    Heideggerian theory is retrieved as a dynamics, the "Godly event" of das Ereignis ("enowning"), which is unexpectedly compatible with a version of quantum brain dynamics. In both the "between" (das Zwischen) has the fundamental role of the dis-closure that is Existenz. Heidegger's harsh critique of technology and science does not apply to revolutionary quantum brain dynamics. The crossing between Heidegger and quantum brain dynamics, as well as one fundamental ontological difference, illuminates both. To our surprise this difference turns out, contra Heidegger, to be monadological. The monadological conception is applied to long-standing problematics of measurement in quantum physics and consciousness in philosophy. Heideggerian Existenz is affirmed as fundamentally non-computational but is reformulated as a dynamical process of monadological dis-closure that radically deconstructs transcendent world. PMID:26193172

  10. Scaling and Universality at Dynamical Quantum Phase Transitions.

    PubMed

    Heyl, Markus

    2015-10-01

    Dynamical quantum phase transitions (DQPTs) at critical times appear as nonanalyticities during nonequilibrium quantum real-time evolution. Although there is evidence for a close relationship between DQPTs and equilibrium phase transitions, a major challenge is still to connect to fundamental concepts such as scaling and universality. In this work, renormalization group transformations in complex parameter space are formulated for quantum quenches in Ising models showing that the DQPTs are critical points associated with unstable fixed points of equilibrium Ising models. Therefore, these DQPTs obey scaling and universality. On the basis of numerical simulations, signatures of these DQPTs in the dynamical buildup of spin correlations are found with an associated power-law scaling determined solely by the fixed point's universality class. An outlook is given on how to explore this dynamical scaling experimentally in systems of trapped ions. PMID:26551800

  11. Scaling and Universality at Dynamical Quantum Phase Transitions

    NASA Astrophysics Data System (ADS)

    Heyl, Markus

    2015-10-01

    Dynamical quantum phase transitions (DQPTs) at critical times appear as nonanalyticities during nonequilibrium quantum real-time evolution. Although there is evidence for a close relationship between DQPTs and equilibrium phase transitions, a major challenge is still to connect to fundamental concepts such as scaling and universality. In this work, renormalization group transformations in complex parameter space are formulated for quantum quenches in Ising models showing that the DQPTs are critical points associated with unstable fixed points of equilibrium Ising models. Therefore, these DQPTs obey scaling and universality. On the basis of numerical simulations, signatures of these DQPTs in the dynamical buildup of spin correlations are found with an associated power-law scaling determined solely by the fixed point's universality class. An outlook is given on how to explore this dynamical scaling experimentally in systems of trapped ions.

  12. Dynamically self-regular quantum harmonic black holes

    NASA Astrophysics Data System (ADS)

    Spallucci, Euro; Smailagic, Anais

    2015-04-01

    The recently proposed UV self-complete quantum gravity program is a new and very interesting way to envision Planckian/trans-Planckian physics. In this new framework, high energy scattering is dominated by the creation of micro black holes, and it is experimentally impossible to probe distances shorter than the horizon radius. In this letter we present a model which realizes this idea through the creation of self-regular quantum black holes admitting a minimal size extremal configuration. Their radius provides a dynamically generated minimal length acting as a universal short-distance cutoff. We propose a quantization scheme for this new kind of microscopic objects based on a Bohr-like approach, which does not require a detailed knowledge of quantum gravity. The resulting black hole quantum picture resembles the energy spectrum of a quantum harmonic oscillator. The mass of the extremal configuration plays the role of zero-point energy. Large quantum number re-establishes the classical black hole description. Finally, we also formulate a "quantum hoop conjecture" which is satisfied by all the mass eigenstates and sustains the existence of quantum black holes sourced by Gaussian matter distributions.

  13. Noise-resilient quantum evolution steered by dynamical decoupling.

    PubMed

    Liu, Gang-Qin; Po, Hoi Chun; Du, Jiangfeng; Liu, Ren-Bao; Pan, Xin-Yu

    2013-01-01

    Realistic quantum computing is subject to noise. Therefore, an important frontier in quantum computing is to implement noise-resilient quantum control over qubits. At the same time, dynamical decoupling can protect the coherence of qubits. Here we demonstrate non-trivial quantum evolution steered by dynamical decoupling control, which simultaneously suppresses noise effects. We design and implement a self-protected controlled-NOT gate on the electron spin of a nitrogen-vacancy centre and a nearby carbon-13 nuclear spin in diamond at room temperature, by employing an engineered dynamical decoupling control on the electron spin. Final state fidelity of 0.91(1) is observed in preparation of a Bell state using the gate. At the same time, the qubit coherence time is elongated at least 30 fold. The design scheme does not require the dynamical decoupling control to commute with the qubit interaction and therefore works for general qubit systems. This work marks a step towards implementing realistic quantum computing systems. PMID:23912335

  14. Dynamical response theory for driven-dissipative quantum systems

    NASA Astrophysics Data System (ADS)

    Campos Venuti, Lorenzo; Zanardi, Paolo

    2016-03-01

    We discuss dynamical response theory of driven-dissipative quantum systems described by Markovian master equations generating semigroups of maps. In this setting thermal equilibrium states are replaced by nonequilibrium steady states, and dissipative perturbations are considered in addition to the Hamiltonian ones. We derive explicit expressions for the linear dynamical response functions for generalized dephasing channels and for Davies thermalizing generators. We introduce the notion of maximal harmonic response and compute it exactly for a single-qubit channel. Finally, we analyze linear response near dynamical phase transitions in quasifree open quantum systems. It is found that the effect of the dynamical phase transition shows up in a peak at the edge of the spectrum in the imaginary part of the dynamical response function.

  15. Progesterone and testosterone studies by neutron-scattering methods and quantum chemistry calculations

    NASA Astrophysics Data System (ADS)

    Holderna-Natkaniec, K.; Szyczewski, A.; Natkaniec, I.; Khavryutchenko, V. D.; Pawlukojc, A.

    Inelastic incoherent neutron scattering (IINS) and neutron diffraction spectra of progesterone and testosterone were measured simultaneously on the NERA spectrometer at the IBR-2 pulsed reactor in Dubna. Both studied samples do not indicate any phase transition in the temperature range from 20 to 290K. The IINS spectra have been transformed to the phonon density of states (PDS) in the one-phonon scattering approximation. The PDS spectra display well-resolved peaks of low-frequency internal vibration modes up to 600cm-1. The assignment of these modes was proposed taking into account the results of calculations of the structure and dynamics of isolated molecules of the investigated substances. The quantum chemistry calculations were performed by the semi-empirical PM3 method and at the restricted Hartree-Fock level with the 6-31* basis set. The lower internal modes assigned to torsional vibration of the androstane skeleton mix with the lattice vibrations. The intense bands in the PDS spectra in the frequency range from 150 to 300cm-1 are related to librations of structurally inequivalent methyl groups.

  16. Raman spectroscopic features of the neutral vacancy in diamond from ab initio quantum-mechanical calculations.

    PubMed

    Baima, Jacopo; Zelferino, Alessandro; Olivero, Paolo; Erba, Alessandro; Dovesi, Roberto

    2016-01-21

    Quantum-mechanical ab initio calculations are performed to elucidate the vibrational spectroscopic features of a common irradiation-induced defect in diamond, i.e. the neutral vacancy. Raman spectra are computed analytically through a Coupled-Perturbed-Hartree-Fock/Kohn-Sham approach as a function of both different defect spin states and defect concentration. The experimental Raman features of defective diamond located in the 400-1300 cm(-1) spectral range, i.e. below the first-order line of pristine diamond at 1332 cm(-1), are well reproduced, thus corroborating the picture according to which, at low damage densities, this spectral region is mostly affected by non-graphitic sp(3) defects. No peaks above 1332 cm(-1) are found, thus ruling out previous tentative assignments of different spectral features (at 1450 and 1490 cm(-1)) to the neutral vacancy. The perturbation introduced by the vacancy to the thermal nuclear motion of carbon atoms in the defective lattice is discussed in terms of atomic anisotropic displacement parameters (ADPs), computed from converged lattice dynamics calculations. PMID:26686374

  17. Nuclear-magnetic-resonance quantum calculations of the Jones polynomial

    SciTech Connect

    Marx, Raimund; Spoerl, Andreas; Pomplun, Nikolas; Schulte-Herbrueggen, Thomas; Glaser, Steffen J.; Fahmy, Amr; Kauffman, Louis; Lomonaco, Samuel; Myers, John M.

    2010-03-15

    The repertoire of problems theoretically solvable by a quantum computer recently expanded to include the approximate evaluation of knot invariants, specifically the Jones polynomial. The experimental implementation of this evaluation, however, involves many known experimental challenges. Here we present experimental results for a small-scale approximate evaluation of the Jones polynomial by nuclear magnetic resonance (NMR); in addition, we show how to escape from the limitations of NMR approaches that employ pseudopure states. Specifically, we use two spin-1/2 nuclei of natural abundance chloroform and apply a sequence of unitary transforms representing the trefoil knot, the figure-eight knot, and the Borromean rings. After measuring the nuclear spin state of the molecule in each case, we are able to estimate the value of the Jones polynomial for each of the knots.

  18. Quantum Calculations on Salt Bridges with Water: Potentials, Structure, and Properties

    SciTech Connect

    Liao, Sing; Green, Michael E.

    2011-01-01

    Salt bridges are electrostatic links between acidic and basic amino acids in a protein; quantum calculations are used here to determine the energetics and other properties of one form of these species, in the presence of water molecules. The acidic groups are carboxylic acids (aspartic and glutamic acids); proteins have two bases with pK above physiological pH: one, arginine, with a guanidinium basic group, the other lysine, which is a primary amine. Only arginine is modeled here, by ethyl guanidinium, while propionic acid is used as a model for either carboxylic acid. The salt bridges are accompanied by 0-12 water molecules; for each of the 13 systems, the energy-bond distance relation, natural bond orbitals (NBO), frequency calculations allowing thermodynamic corrections to room temperature, and dielectric constant dependence, were all calculated. The water molecules were found to arrange themselves in hydrogen bonded rings anchored to the oxygens of the salt bridge components. This was not surprising in itself, but it was found that the rings lead to a periodicity in the energy, and to a 'water addition' rule. The latter shows that the initial rings, with four oxygen atoms, become five member rings when an additional water molecule becomes available, with the additional water filling in at the bond with the lowest Wiberg index, as calculated using NBO. The dielectric constant dependence is the expected hyperbola, and the fit of the energy to the inverse dielectric constant is determined. There is an energy periodicity related to ring formation upon addition of water molecules. When 10 water molecules have been added, all spaces near the salt bridge are filled, completing the first hydration shell, and a second shell starts to form. The potentials associated with salt bridges depend on their hydration, and potentials assigned without regard to local hydration are likely to cause errors as large as or larger than kBT, thus suggesting a serious problem if these

  19. Dynamical functions of a 1D correlated quantum liquid

    NASA Astrophysics Data System (ADS)

    Carmelo, J. M. P.; Bozi, D.; Penc, K.

    2008-10-01

    The dynamical correlation functions in one-dimensional electronic systems show power-law behaviour at low energies and momenta close to integer multiples of the charge and spin Fermi momenta. These systems are usually referred to as Tomonaga-Luttinger liquids. However, near well defined lines of the (k,ω) plane the power-law behaviour extends beyond the low-energy cases mentioned above, and also appears at higher energies, leading to singular features in the photoemission spectra and other dynamical correlation functions. The general spectral-function expressions derived in this paper were used in recent theoretical studies of the finite-energy singular features in photoemission of the organic compound tetrathiafulvalene-tetracyanoquinodimethane (TTF-TCNQ) metallic phase. They are based on a so-called pseudofermion dynamical theory (PDT), which allows us to systematically enumerate and describe the excitations in the Hubbard model starting from the Bethe ansatz, as well as to calculate the charge and spin object phase shifts appearing as exponents of the power laws. In particular, we concentrate on the spin-density m\\rightarrow 0 limit and on effects in the vicinity of the singular border lines, as well as close to half filling. Our studies take into account spectral contributions from types of microscopic processes that do not occur for finite values of the spin density. In addition, the specific processes involved in the spectral features of TTF-TCNQ are studied. Our results are useful for the further understanding of the unusual spectral properties observed in low-dimensional organic metals and also provide expressions for the one- and two-atom spectral functions of a correlated quantum system of ultracold fermionic atoms in a 1D optical lattice with on-site two-atom repulsion.

  20. Mixed quantum classical calculation of proton transfer reaction rates: From deep tunneling to over the barrier regimes

    SciTech Connect

    Xie, Weiwei; Xu, Yang; Zhu, Lili; Shi, Qiang

    2014-05-07

    We present mixed quantum classical calculations of the proton transfer (PT) reaction rates represented by a double well system coupled to a dissipative bath. The rate constants are calculated within the so called nontraditional view of the PT reaction, where the proton motion is quantized and the solvent polarization is used as the reaction coordinate. Quantization of the proton degree of freedom results in a problem of non-adiabatic dynamics. By employing the reactive flux formulation of the rate constant, the initial sampling starts from the transition state defined using the collective reaction coordinate. Dynamics of the collective reaction coordinate is treated classically as over damped diffusive motion, for which the equation of motion can be derived using the path integral, or the mixed quantum classical Liouville equation methods. The calculated mixed quantum classical rate constants agree well with the results from the numerically exact hierarchical equation of motion approach for a broad range of model parameters. Moreover, we are able to obtain contributions from each vibrational state to the total reaction rate, which helps to understand the reaction mechanism from the deep tunneling to over the barrier regimes. The numerical results are also compared with those from existing approximate theories based on calculations of the non-adiabatic transmission coefficients. It is found that the two-surface Landau-Zener formula works well in calculating the transmission coefficients in the deep tunneling regime, where the crossing point between the two lowest vibrational states dominates the total reaction rate. When multiple vibrational levels are involved, including additional crossing points on the free energy surfaces is important to obtain the correct reaction rate using the Landau-Zener formula.

  1. Mixed quantum classical calculation of proton transfer reaction rates: from deep tunneling to over the barrier regimes.

    PubMed

    Xie, Weiwei; Xu, Yang; Zhu, Lili; Shi, Qiang

    2014-05-01

    We present mixed quantum classical calculations of the proton transfer (PT) reaction rates represented by a double well system coupled to a dissipative bath. The rate constants are calculated within the so called nontraditional view of the PT reaction, where the proton motion is quantized and the solvent polarization is used as the reaction coordinate. Quantization of the proton degree of freedom results in a problem of non-adiabatic dynamics. By employing the reactive flux formulation of the rate constant, the initial sampling starts from the transition state defined using the collective reaction coordinate. Dynamics of the collective reaction coordinate is treated classically as over damped diffusive motion, for which the equation of motion can be derived using the path integral, or the mixed quantum classical Liouville equation methods. The calculated mixed quantum classical rate constants agree well with the results from the numerically exact hierarchical equation of motion approach for a broad range of model parameters. Moreover, we are able to obtain contributions from each vibrational state to the total reaction rate, which helps to understand the reaction mechanism from the deep tunneling to over the barrier regimes. The numerical results are also compared with those from existing approximate theories based on calculations of the non-adiabatic transmission coefficients. It is found that the two-surface Landau-Zener formula works well in calculating the transmission coefficients in the deep tunneling regime, where the crossing point between the two lowest vibrational states dominates the total reaction rate. When multiple vibrational levels are involved, including additional crossing points on the free energy surfaces is important to obtain the correct reaction rate using the Landau-Zener formula. PMID:24811623

  2. Dynamic Stabilization of a Quantum Many-Body Spin System

    NASA Astrophysics Data System (ADS)

    Hoang, T. M.; Gerving, C. S.; Land, B. J.; Anquez, M.; Hamley, C. D.; Chapman, M. S.

    2013-08-01

    We demonstrate dynamic stabilization of a strongly interacting quantum spin system realized in a spin-1 atomic Bose-Einstein condensate. The spinor Bose-Einstein condensate is initialized to an unstable fixed point of the spin-nematic phase space, where subsequent free evolution gives rise to squeezing and quantum spin mixing. To stabilize the system, periodic microwave pulses are applied that rotate the spin-nematic many-body fluctuations and limit their growth. The stability diagram for the range of pulse periods and phase shifts that stabilize the dynamics is measured and compares well with a stability analysis.

  3. Dynamic stabilization of a quantum many-body spin system.

    PubMed

    Hoang, T M; Gerving, C S; Land, B J; Anquez, M; Hamley, C D; Chapman, M S

    2013-08-30

    We demonstrate dynamic stabilization of a strongly interacting quantum spin system realized in a spin-1 atomic Bose-Einstein condensate. The spinor Bose-Einstein condensate is initialized to an unstable fixed point of the spin-nematic phase space, where subsequent free evolution gives rise to squeezing and quantum spin mixing. To stabilize the system, periodic microwave pulses are applied that rotate the spin-nematic many-body fluctuations and limit their growth. The stability diagram for the range of pulse periods and phase shifts that stabilize the dynamics is measured and compares well with a stability analysis. PMID:24033006

  4. Bounces and the calculation of quantum tunneling effects

    NASA Astrophysics Data System (ADS)

    Liang, Jiu-Qing; Müller-Kirsten, H. J. W.

    1992-04-01

    The imaginary part of the energy of the metastable ground state for the inverted double-well potential is calculated by using the path-integral method. The tunneling process is dominated by bounces. It is shown that the evaluation of the determinant of the second variation of the action at the bounce can be avoided, and that the imaginary part of the energy results directly from characteristic properties of the bounce itself, namely, the antisymmetry of its first time derivative under time reversal. The imaginary part of the result is in exact agreement with that of the well-known WKB calculation of Bender and Wu.

  5. Optimized dynamical decoupling in a model quantum memory.

    PubMed

    Biercuk, Michael J; Uys, Hermann; VanDevender, Aaron P; Shiga, Nobuyasu; Itano, Wayne M; Bollinger, John J

    2009-04-23

    Any quantum system, such as those used in quantum information or magnetic resonance, is subject to random phase errors that can dramatically affect the fidelity of a desired quantum operation or measurement. In the context of quantum information, quantum error correction techniques have been developed to correct these errors, but resource requirements are extraordinary. The realization of a physically tractable quantum information system will therefore be facilitated if qubit (quantum bit) error rates are far below the so-called fault-tolerance error threshold, predicted to be of the order of 10(-3)-10(-6). The need to realize such low error rates motivates a search for alternative strategies to suppress dephasing in quantum systems. Here we experimentally demonstrate massive suppression of qubit error rates by the application of optimized dynamical decoupling pulse sequences, using a model quantum system capable of simulating a variety of qubit technologies. We demonstrate an analytically derived pulse sequence, UDD, and find novel sequences through active, real-time experimental feedback. The latter sequences are tailored to maximize error suppression without the need for a priori knowledge of the ambient noise environment, and are capable of suppressing errors by orders of magnitude compared to other existing sequences (including the benchmark multi-pulse spin echo). Our work includes the extension of a treatment to predict qubit decoherence under realistic conditions, yielding strong agreement between experimental data and theory for arbitrary pulse sequences incorporating nonidealized control pulses. These results demonstrate the robustness of qubit memory error suppression through dynamical decoupling techniques across a variety of qubit technologies. PMID:19396139

  6. Simulation of quantum dynamics based on the quantum stochastic differential equation.

    PubMed

    Li, Ming

    2013-01-01

    The quantum stochastic differential equation derived from the Lindblad form quantum master equation is investigated. The general formulation in terms of environment operators representing the quantum state diffusion is given. The numerical simulation algorithm of stochastic process of direct photodetection of a driven two-level system for the predictions of the dynamical behavior is proposed. The effectiveness and superiority of the algorithm are verified by the performance analysis of the accuracy and the computational cost in comparison with the classical Runge-Kutta algorithm. PMID:23781156

  7. Quantum molecular dynamics simulation of shock-wave experiments in aluminum

    SciTech Connect

    Minakov, D. V.; Khishchenko, K. V.; Fortov, V. E.; Levashov, P. R.

    2014-06-14

    We present quantum molecular dynamics calculations of principal, porous, and double shock Hugoniots, release isentropes, and sound velocity behind the shock front for aluminum. A comprehensive analysis of available shock-wave data is performed; the agreement and discrepancies of simulation results with measurements are discussed. Special attention is paid to the melting region of aluminum along the principal Hugoniot; the boundaries of the melting zone are estimated using the self-diffusion coefficient. Also, we make a comparison with a high-quality multiphase equation of state for aluminum. Independent semiempirical and first-principle models are very close to each other in caloric variables (pressure, density, particle velocity, etc.) but the equation of state gives higher temperature on the principal Hugoniot and release isentropes than ab initio calculations. Thus, the quantum molecular dynamics method can be used for calibration of semiempirical equations of state in case of lack of experimental data.

  8. Quantum algorithm for simulating the dynamics of an open quantum system

    SciTech Connect

    Wang Hefeng; Ashhab, S.; Nori, Franco

    2011-06-15

    In the study of open quantum systems, one typically obtains the decoherence dynamics by solving a master equation. The master equation is derived using knowledge of some basic properties of the system, the environment, and their interaction: One basically needs to know the operators through which the system couples to the environment and the spectral density of the environment. For a large system, it could become prohibitively difficult to even write down the appropriate master equation, let alone solve it on a classical computer. In this paper, we present a quantum algorithm for simulating the dynamics of an open quantum system. On a quantum computer, the environment can be simulated using ancilla qubits with properly chosen single-qubit frequencies and with properly designed coupling to the system qubits. The parameters used in the simulation are easily derived from the parameters of the system + environment Hamiltonian. The algorithm is designed to simulate Markovian dynamics, but it can also be used to simulate non-Markovian dynamics provided that this dynamics can be obtained by embedding the system of interest into a larger system that obeys Markovian dynamics. We estimate the resource requirements for the algorithm. In particular, we show that for sufficiently slow decoherence a single ancilla qubit could be sufficient to represent the entire environment, in principle.

  9. Mixed quantum-classical versus full quantum dynamics: Coupled quasiparticle-oscillator system

    NASA Astrophysics Data System (ADS)

    Schanz, Holger; Esser, Bernd

    1997-05-01

    The relation between the dynamical properties of a coupled quasiparticle-oscillator system in the mixed quantum-classical and fully quantized descriptions is investigated. The system is considered as a model for applying a stepwise quantization. Features of the nonlinear dynamics in the mixed description such as the presence of a separatrix structure or regular and chaotic motion are shown to be reflected in the evolu- tion of the quantum state vector of the fully quantized system. In particular, it is demonstrated how wave packets propagate along the separatrix structure of the mixed description, and that chaotic dynamics leads to a strongly entangled quantum state vector. Special emphasis is given to viewing the system from a dyn- amical Born-Oppenheimer approximation defining integrable reference oscillators, and elucidating the role of the nonadiabatic couplings which complement this approximation into a rigorous quantization scheme.

  10. Comparison of Oxygen Gauche Effects in Poly(Oxyethylene) and Poly(ethylene terephtylene) Based on Quantum Chemistry Calculations

    NASA Technical Reports Server (NTRS)

    Jaffe, Richard; Han, Jie; Yoon, Do; Langhoff, Stephen R. (Technical Monitor)

    1997-01-01

    The so-called oxygen gauche effect in poly(oxyethylene) (POE) and its model molecules such as 1,2-dimethoxyethane (DME) and diglyme (CH3OC2H4OC2H4OCH3) is manifested in the preference for gauche C-C bond conformations over trans. This has also been observed for poly(ethylene terephthalate) (PET). Our previous quantum chemistry calculations demonstrated that the large C-C gauche population in DME is due, in part, to a low-lying tg +/- g+ conformer that exhibits a substantial 1,5 CH ... O attraction. New calculations will be described that demonstrate the accuracy of the original quantum chemistry calculations. In addition, an extension of this work to model molecules for PET will be presented. It is seen that the C-C gauche preference is much stronger in 1,2 diacetoxyethane than in DME. In addition, there exist low-lying tg +/- g+/- and g+/-g+/-g+/- conformers that exhibit 1,5 CH ... O attractions involving the carbonyl oxygens. It is expected that the -O-C-C-O- torsional properties will be quite different in these two polymers. The quantum chemistry results are used to parameterize rotational isomeric states models (RIS) and force fields for molecular dynamics simulations of these polymers.

  11. Dynamical and thermodynamical control of open quantum Brownian motion

    NASA Astrophysics Data System (ADS)

    Petruccione, Francesco; Sinayskiy, Ilya

    Open quantum Brownian motion was introduced as a new type of quantum Brownian motion for Brownian particles with internal quantum degrees of freedom. Recently, an example of the microscopic derivation of open quantum Brownian motion has been presented [I. Sinayskiy and F. Petruccione, Phys. Scr. T165, 014017 (2015)]. The microscopic derivation allows to relate the dynamical properties of open Quantum Brownian motion and the thermodynamical properties of the environment. In the present work, we study the possibility of control of the external degrees of freedom of the ''walker'' (position) by manipulating the internal one, e.g. spin, polarization, occupation numbers. In the particular example of the known microscopic derivation the connection between dynamics of the ''walker'' and thermodynamical parameters of the system is established. For the system of open Brownian walkers coupled to the same environment controllable creation of quantum correlations is investigated. This work is based upon research supported by the South African Research Chair Initiative of the Department of Science and Technology and National Research Foundation.

  12. Machine learning of parameters for accurate semiempirical quantum chemical calculations

    DOE PAGESBeta

    Dral, Pavlo O.; von Lilienfeld, O. Anatole; Thiel, Walter

    2015-04-14

    We investigate possible improvements in the accuracy of semiempirical quantum chemistry (SQC) methods through the use of machine learning (ML) models for the parameters. For a given class of compounds, ML techniques require sufficiently large training sets to develop ML models that can be used for adapting SQC parameters to reflect changes in molecular composition and geometry. The ML-SQC approach allows the automatic tuning of SQC parameters for individual molecules, thereby improving the accuracy without deteriorating transferability to molecules with molecular descriptors very different from those in the training set. The performance of this approach is demonstrated for the semiempiricalmore » OM2 method using a set of 6095 constitutional isomers C7H10O2, for which accurate ab initio atomization enthalpies are available. The ML-OM2 results show improved average accuracy and a much reduced error range compared with those of standard OM2 results, with mean absolute errors in atomization enthalpies dropping from 6.3 to 1.7 kcal/mol. They are also found to be superior to the results from specific OM2 reparameterizations (rOM2) for the same set of isomers. The ML-SQC approach thus holds promise for fast and reasonably accurate high-throughput screening of materials and molecules.« less

  13. Machine learning of parameters for accurate semiempirical quantum chemical calculations

    SciTech Connect

    Dral, Pavlo O.; von Lilienfeld, O. Anatole; Thiel, Walter

    2015-04-14

    We investigate possible improvements in the accuracy of semiempirical quantum chemistry (SQC) methods through the use of machine learning (ML) models for the parameters. For a given class of compounds, ML techniques require sufficiently large training sets to develop ML models that can be used for adapting SQC parameters to reflect changes in molecular composition and geometry. The ML-SQC approach allows the automatic tuning of SQC parameters for individual molecules, thereby improving the accuracy without deteriorating transferability to molecules with molecular descriptors very different from those in the training set. The performance of this approach is demonstrated for the semiempirical OM2 method using a set of 6095 constitutional isomers C7H10O2, for which accurate ab initio atomization enthalpies are available. The ML-OM2 results show improved average accuracy and a much reduced error range compared with those of standard OM2 results, with mean absolute errors in atomization enthalpies dropping from 6.3 to 1.7 kcal/mol. They are also found to be superior to the results from specific OM2 reparameterizations (rOM2) for the same set of isomers. The ML-SQC approach thus holds promise for fast and reasonably accurate high-throughput screening of materials and molecules.

  14. Quantum Monte Carlo calculations of neutron-alpha scattering.

    SciTech Connect

    Nollett, K. M.; Pieper, S. C.; Wiringa, R. B.; Carlson, J.; Hale, G. M.; Physics

    2007-07-13

    We describe a new method to treat low-energy scattering problems in few-nucleon systems, and we apply it to the five-body case of neutron-alpha scattering. The method allows precise calculations of low-lying resonances and their widths. We find that a good three-nucleon interaction is crucial to obtain an accurate description of neutron-alpha scattering.

  15. Quantum Monte Carlo Calculations of Neutron-{alpha} Scattering

    SciTech Connect

    Nollett, Kenneth M.; Pieper, Steven C.; Wiringa, R. B.; Carlson, J.; Hale, G. M.

    2007-07-13

    We describe a new method to treat low-energy scattering problems in few-nucleon systems, and we apply it to the five-body case of neutron-alpha scattering. The method allows precise calculations of low-lying resonances and their widths. We find that a good three-nucleon interaction is crucial to obtain an accurate description of neutron-alpha scattering.

  16. Quantum chemistry calculation of resveratrol and related stilbenes

    NASA Astrophysics Data System (ADS)

    Del Nero, J.; de Melo, C. P.

    2003-01-01

    We report a semiempirical investigation of the first excited states and of the spectroscopic properties of resveratrol, a phytoalexin with well-known antioxidative properties, and of structurally related stilbenes. The analysis of the calculated bond length and charge rearrangements resulting from the photoexcitation and of the corresponding theoretical spectra gives us some insight of how chemical modifications of these molecules could affect the possible physiological properties of resveratrol.

  17. Dynamical renormalization group approach to relaxation in quantum field theory

    NASA Astrophysics Data System (ADS)

    Boyanovsky, D.; de Vega, H. J.

    2003-10-01

    The real time evolution and relaxation of expectation values of quantum fields and of quantum states are computed as initial value problems by implementing the dynamical renormalization group (DRG). Linear response is invoked to set up the renormalized initial value problem to study the dynamics of the expectation value of quantum fields. The perturbative solution of the equations of motion for the field expectation values of quantum fields as well as the evolution of quantum states features secular terms, namely terms that grow in time and invalidate the perturbative expansion for late times. The DRG provides a consistent framework to resum these secular terms and yields a uniform asymptotic expansion at long times. Several relevant cases are studied in detail, including those of threshold infrared divergences which appear in gauge theories at finite temperature and lead to anomalous relaxation. In these cases the DRG is shown to provide a resummation akin to Bloch-Nordsieck but directly in real time and that goes beyond the scope of Bloch-Nordsieck and Dyson resummations. The nature of the resummation program is discussed in several examples. The DRG provides a framework that is consistent, systematic, and easy to implement to study the non-equilibrium relaxational dynamics directly in real time that does not rely on the concept of quasiparticle widths.

  18. Collision model for non-Markovian quantum dynamics

    NASA Astrophysics Data System (ADS)

    Kretschmer, Silvan; Luoma, Kimmo; Strunz, Walter T.

    2016-07-01

    We study the applicability of collisional models for non-Markovian dynamics of open quantum systems. By allowing interactions between the separate environmental degrees of freedom in between collisions we are able to construct a collision model that allows us to study quantum memory effects in open system dynamics. We also discuss the possibility to embed non-Markovian collision model dynamics into Markovian collision model dynamics in an extended state space. As a concrete example we show how, using the proposed class of collision models, we can discretely model non-Markovian amplitude damping of a qubit. In the time-continuous limit, we obtain the well-known results for spontaneous decay of a two-level system into a structured zero-temperature reservoir.

  19. Anti-de Sitter universe dynamics in loop quantum cosmology

    SciTech Connect

    Bentivegna, Eloisa; Pawlowski, Tomasz

    2008-06-15

    A model for a flat isotropic universe with a negative cosmological constant {lambda} and a massless scalar field as sole matter content is studied within the framework of loop quantum cosmology. By application of the methods introduced for the model with {lambda}=0, the physical Hilbert space and the set of Dirac observables are constructed. As in that case, the scalar field plays here the role of an emergent time. The properties of the system are found to be similar to those of the k=1 Friedmann-Robertson-Walker (FRW) model: for small energy densities, the quantum dynamics reproduces the classical one, whereas, due to modifications at near-Planckian densities, the big bang and big crunch singularities are replaced by a quantum bounce connecting deterministically the large semiclassical epochs. Thus in loop quantum cosmology the evolution is qualitatively cyclic.

  20. Anti-de Sitter universe dynamics in loop quantum cosmology

    NASA Astrophysics Data System (ADS)

    Bentivegna, Eloisa; Pawlowski, Tomasz

    2008-06-01

    A model for a flat isotropic universe with a negative cosmological constant Λ and a massless scalar field as sole matter content is studied within the framework of loop quantum cosmology. By application of the methods introduced for the model with Λ=0, the physical Hilbert space and the set of Dirac observables are constructed. As in that case, the scalar field plays here the role of an emergent time. The properties of the system are found to be similar to those of the k=1 Friedmann-Robertson-Walker (FRW) model: for small energy densities, the quantum dynamics reproduces the classical one, whereas, due to modifications at near-Planckian densities, the big bang and big crunch singularities are replaced by a quantum bounce connecting deterministically the large semiclassical epochs. Thus in loop quantum cosmology the evolution is qualitatively cyclic.

  1. Dynamic steady state of periodically driven quantum systems

    NASA Astrophysics Data System (ADS)

    Yudin, V. I.; Taichenachev, A. V.; Basalaev, M. Yu.

    2016-01-01

    Using the density matrix formalism, we prove the existence of the periodic steady state for an arbitrary periodically driven system described by linear dynamic equations. This state has the same period as the modulated external influence, and it is realized as an asymptotic solution (t →+∞ ) due to relaxation processes. The presented derivation simultaneously contains a simple and effective computational algorithm (without using either the Floquet or Fourier formalisms), which automatically guarantees a full account of all frequency components. As a particular example, for three-level Λ system we calculate the line shape and field-induced shift of the dark resonance formed by the field with a periodically modulated phase. Also we have analytically solved a basic theoretical problem of the direct frequency comb spectroscopy, when the two-level system is driven by the periodic sequence of rectangular pulses. In this case, the radical dependence of the spectroscopy line shape on pulse area is found. Moreover, the existence of quasiforbidden spectroscopic zones, in which the Ramsey fringes are significantly reduced, is predicted. Our results have a wide area of applications in laser physics, spectroscopy, atomic clocks, and magnetometry. Also they can be useful for any area of quantum physics where periodically driven systems are considered.

  2. Electron trapping in amorphous silicon: A quantum molecular dynamics study

    SciTech Connect

    Yang, Lin H.; Kalia, R.K.; Vashishta, P.

    1990-12-01

    Quantum molecular dynamics (QMD) simulations provide the real-time dynamics of electrons and ions through numerical solutions of the time-dependent Schrodinger and Newton equations, respectively. Using the QMD approach we have investigated the localization behavior of an excess electron in amorphous silicon at finite temperatures. For time scales on the order of a few picoseconds, we find the excess electron is localized inside a void of radius {approximately}3 {Angstrom} at finite temperatures. 12 refs.

  3. Nonadiabatic quantum state engineering driven by fast quench dynamics

    NASA Astrophysics Data System (ADS)

    Herrera, Marcela; Sarandy, Marcelo S.; Duzzioni, Eduardo I.; Serra, Roberto M.

    2014-02-01

    There are a number of tasks in quantum information science that exploit nontransitional adiabatic dynamics. Such a dynamics is bounded by the adiabatic theorem, which naturally imposes a speed limit in the evolution of quantum systems. Here, we investigate an approach for quantum state engineering exploiting a shortcut to the adiabatic evolution, which is based on rapid quenches in a continuous-time Hamiltonian evolution. In particular, this procedure is able to provide state preparation faster than the adiabatic brachistochrone. Remarkably, the evolution time in this approach is shown to be ultimately limited by its "thermodynamical cost," provided in terms of the average work rate (average power) of the quench process. We illustrate this result in a scenario that can be experimentally implemented in a nuclear magnetic resonance setup.

  4. Quantum teleportation of dynamics and effective interactions between remote systems.

    PubMed

    Muschik, Christine A; Hammerer, Klemens; Polzik, Eugene S; Cirac, Ignacio J

    2013-07-12

    Most protocols for quantum information processing consist of a series of quantum gates, which are applied sequentially. In contrast, interactions between matter and fields, for example, as well as measurements such as homodyne detection of light are typically continuous in time. We show how the ability to perform quantum operations continuously and deterministically can be leveraged for inducing nonlocal dynamics between two separate parties. We introduce a scheme for the engineering of an interaction between two remote systems and present a protocol that induces a dynamics in one of the parties that is controlled by the other one. Both schemes apply to continuous variable systems, run continuously in time, and are based on real-time feedback. PMID:23889374

  5. Nonanalyticity, Valley Quantum Phases, and Lightlike Exciton Dispersion in Monolayer Transition Metal Dichalcogenides: Theory and First-Principles Calculations

    NASA Astrophysics Data System (ADS)

    Qiu, Diana Y.; Cao, Ting; Louie, Steven G.

    2015-10-01

    Exciton dispersion as a function of center-of-mass momentum Q is essential to the understanding of exciton dynamics. We use the ab initio G W -Bethe-Salpeter equation method to calculate the dispersion of excitons in monolayer MoS2 and find a nonanalytic lightlike dispersion. This behavior arises from an unusual |Q |-term in both the intra- and intervalley exchange of the electron-hole interaction, which concurrently gives rise to a valley quantum phase of winding number two. A simple effective Hamiltonian to Q2 order with analytic solutions is derived to describe quantitatively these behaviors.

  6. Dissipative Particle Dynamics interaction parameters from ab initio calculations

    NASA Astrophysics Data System (ADS)

    Sepehr, Fatemeh; Paddison, Stephen J.

    2016-02-01

    Dissipative Particle Dynamics (DPD) is a commonly employed coarse-grained method to model complex systems. Presented here is a pragmatic approach to connect atomic-scale information to the meso-scale interactions defined between the DPD particles or beads. Specifically, electronic structure calculations were utilized for the calculation of the DPD pair-wise interaction parameters. An implicit treatment of the electrostatic interactions for charged beads is introduced. The method is successfully applied to derive the parameters for a hydrated perfluorosulfonic acid ionomer with absorbed vanadium cations.

  7. A new approach to calculating the memory kernel of the generalized quantum master equation for an arbitrary system-bath coupling

    NASA Astrophysics Data System (ADS)

    Shi, Qiang; Geva, Eitan

    2003-12-01

    The Nakajima-Zwanzig generalized quantum master equation provides a general, and formally exact, prescription for simulating the reduced dynamics of a quantum system coupled to a quantum bath. In this equation, the memory kernel accounts for the influence of the bath on the system's dynamics. The standard approach is based on using a perturbative treatment of the system-bath coupling for calculating this kernel, and is therefore restricted to systems weakly coupled to the bath. In this paper, we propose a new approach for calculating the memory kernel for an arbitrary system-bath coupling. The memory kernel is obtained by solving a set of two coupled integral equations that relate it to a new type of two-time system-dependent bath correlation functions. The feasibility of the method is demonstrated in the case of an asymetrical two-level system linearly coupled to a harmonic bath.

  8. Dynamical and thermodynamical control of Open Quantum Walks

    NASA Astrophysics Data System (ADS)

    Petruccione, Francesco; Sinayskiy, Ilya

    2014-03-01

    Over the last few years dynamical properties and limit distributions of Open Quantum Walks (OQWs), quantum walks driven by dissipation, have been intensely studied [S. Attal et. al. J. Stat. Phys. 147, Issue 4, 832 (2012)]. For some particular cases of OQWs central limit theorems have been proven [S. Attal, N. Guillotin, C. Sabot, ``Central Limit Theorems for Open Quantum Random Walks,'' to appear in Annales Henri Poincaré]. However, only recently the connection between the rich dynamical behavior of OQWs and the corresponding microscopic system-environment models has been established. The microscopic derivation of an OQW as a reduced system dynamics on a 2-nodes graph [I. Sinayskiy, F. Petruccione, Open Syst. Inf. Dyn. 20, 1340007 (2013)] and its generalization to arbitrary graphs allow to explain the dependance of the dynamical behavior of the OQW on the temperature and coupling to the environment. For thermal environments we observe Gaussian behaviour, whereas at zero temperature population trapping and ``soliton''-like behaviour are possible. Physical realizations of OQWs in quantum optical setups will be also presented. This work is based on research supported by the South African Research Chair Initiative of the Department of Science and Technology and National Research Foundation.

  9. Quantum Dynamics and a Semiclassical Description of the Photon.

    ERIC Educational Resources Information Center

    Henderson, Giles

    1980-01-01

    Uses computer graphics and nonstationary, superposition wave functions to reveal the dynamic quantum trajectories of several molecular and electronic transitions. These methods are then coupled with classical electromagnetic theory to provide a conceptually clear picture of the emission process and emitted radiation localized in time and space.…

  10. Quantum Monte Carlo calculation of the properties of atomic carbon and diamond

    SciTech Connect

    Fahy, S.; Wang, X.W.; Louie, S.G.

    1988-06-01

    A new method of calculating total energies of solids using non-local pseudopotentials in conjunction with the variational quantum Monte Carlo approach is presented. By using pseudopotentials, the large fluctuations of the energies in the core region of the atoms which occur in quantum Monte Carlo all-electron schemes are avoided. The method is applied to calculate the cohesive energy and structural properties of diamond and the first ionization energy and electron affinity of the carbon atom. Results are in excellent agreement with experiment. 8 refs., 1 fig., 2 tabs.

  11. Non-equilibrium dynamics of an unstable quantum pendulum explored in a spin-1 Bose-Einstein condensate

    NASA Astrophysics Data System (ADS)

    Gerving, C. S.; Hoang, T. M.; Land, B. J.; Anquez, M.; Hamley, C. D.; Chapman, M. S.

    2012-11-01

    A pendulum prepared perfectly inverted and motionless is a prototype of unstable equilibrium and corresponds to an unstable hyperbolic fixed point in the dynamical phase space. Here, we measure the non-equilibrium dynamics of a spin-1 Bose-Einstein condensate initialized as a minimum uncertainty spin-nematic state to a hyperbolic fixed point of the phase space. Quantum fluctuations lead to non-linear spin evolution along a separatrix and non-Gaussian probability distributions that are measured to be in good agreement with exact quantum calculations up to 0.25s. At longer times, atomic loss due to the finite lifetime of the condensate leads to larger spin oscillation amplitudes, as orbits depart from the separatrix. This demonstrates how decoherence of a many-body system can result in apparent coherent behaviour. This experiment provides new avenues for studying macroscopic spin systems in the quantum limit and for investigations of important topics in non-equilibrium quantum dynamics.

  12. Adaptive resummation of Markovian quantum dynamics.

    PubMed

    Lucas, Felix; Hornberger, Klaus

    2013-06-14

    We introduce a method for obtaining analytic approximations to the evolution of Markovian open quantum systems. It is based on resumming a generalized Dyson series in a way that ensures optimal convergence even in the absence of a small parameter. The power of this approach is demonstrated by two benchmark examples: the spatial detection of a free particle and the Landau-Zener problem in the presence of dephasing. The derived approximations are asymptotically exact and exhibit errors on the per mill level over the entire parameter range. PMID:25165896

  13. Quantum Monte Carlo calculations of neutron and nuclear matter

    NASA Astrophysics Data System (ADS)

    Gandolfi, Stefano

    2014-09-01

    Recent advances in experiments of the symmetry energy of nuclear matter and in neutron star observations yield important new insights on the equation of state of neutron matter at nuclear densities. In this regime the EOS of neutron matter plays a critical role in determining the mass-radius relationship for neutron stars. We show how microscopic calculations of neutron matter, based on realistic two- and three-nucleon forces, make clear predictions for the relation between the isospin-asymmetry energy of nuclear matter and its density dependence, and the maximum mass and radius for a neutron star. We will also discuss the recent extension of the Auxiliary Field Diffusion Monte Carlo method to study the equation of state of nuclear matter using two-body nucleon interactions. The equation of state of isospin-asymmetric nuclear matter will also be discussed.

  14. Dissipative time-dependent quantum transport theory: Quantum interference and phonon induced decoherence dynamics

    SciTech Connect

    Zhang, Yu Chen, GuanHua; Yam, ChiYung

    2015-04-28

    A time-dependent inelastic electron transport theory for strong electron-phonon interaction is established via the equations of motion method combined with the small polaron transformation. In this work, the dissipation via electron-phonon coupling is taken into account in the strong coupling regime, which validates the small polaron transformation. The corresponding equations of motion are developed, which are used to study the quantum interference effect and phonon-induced decoherence dynamics in molecular junctions. Numerical studies show clearly quantum interference effect of the transport electrons through two quasi-degenerate states with different couplings to the leads. We also found that the quantum interference can be suppressed by the electron-phonon interaction where the phase coherence is destroyed by phonon scattering. This indicates the importance of electron-phonon interaction in systems with prominent quantum interference effect.

  15. Entanglement dynamics in quantum many-body systems

    NASA Astrophysics Data System (ADS)

    Ho, Wen Wei; Abanin, Dmitry

    The dynamics of quantum entanglement S (t) has proven useful to distinguishing different quantum many-body phases. In particular, the growth of entanglement following a quantum quench can be used to distinguish between many-body localized(S (t) ~ logt) and ergodic(S (t) ~ t) phases. Here, we provide a theoretical description of the growth of entanglement in a quantum many-body system, and propose a method to experimentally measure it. We show that entanglement growth is related to the spreading of local operators. In ergodic systems, the linear spreading of operators results in a universal, linear in time growth of entanglement. Furthermore, we show that entanglement growth is directly related to the decay of the Loschmidt echo in a composite system comprised of many copies of the original system, subject to a perturbation that reconnects different parts of the system. Using this picture, we propose an experimental set-up to measure entanglement growth by using a quantum switch (two-level system) which controls connections in the composite system. Our work provides a way to directly probe dynamical properties of many-body systems, in particular, allowing for a direct observation of many-body localization. This work was partially supported by Sloan Foundation, Ontario Early Researcher Award and NSERC Discovery Grant.

  16. Molcas 8: New capabilities for multiconfigurational quantum chemical calculations across the periodic table.

    PubMed

    Aquilante, Francesco; Autschbach, Jochen; Carlson, Rebecca K; Chibotaru, Liviu F; Delcey, Mickaël G; De Vico, Luca; Fdez Galván, Ignacio; Ferré, Nicolas; Frutos, Luis Manuel; Gagliardi, Laura; Garavelli, Marco; Giussani, Angelo; Hoyer, Chad E; Li Manni, Giovanni; Lischka, Hans; Ma, Dongxia; Malmqvist, Per Åke; Müller, Thomas; Nenov, Artur; Olivucci, Massimo; Pedersen, Thomas Bondo; Peng, Daoling; Plasser, Felix; Pritchard, Ben; Reiher, Markus; Rivalta, Ivan; Schapiro, Igor; Segarra-Martí, Javier; Stenrup, Michael; Truhlar, Donald G; Ungur, Liviu; Valentini, Alessio; Vancoillie, Steven; Veryazov, Valera; Vysotskiy, Victor P; Weingart, Oliver; Zapata, Felipe; Lindh, Roland

    2016-02-15

    In this report, we summarize and describe the recent unique updates and additions to the Molcas quantum chemistry program suite as contained in release version 8. These updates include natural and spin orbitals for studies of magnetic properties, local and linear scaling methods for the Douglas-Kroll-Hess transformation, the generalized active space concept in MCSCF methods, a combination of multiconfigurational wave functions with density functional theory in the MC-PDFT method, additional methods for computation of magnetic properties, methods for diabatization, analytical gradients of state average complete active space SCF in association with density fitting, methods for constrained fragment optimization, large-scale parallel multireference configuration interaction including analytic gradients via the interface to the Columbus package, and approximations of the CASPT2 method to be used for computations of large systems. In addition, the report includes the description of a computational machinery for nonlinear optical spectroscopy through an interface to the QM/MM package Cobramm. Further, a module to run molecular dynamics simulations is added, two surface hopping algorithms are included to enable nonadiabatic calculations, and the DQ method for diabatization is added. Finally, we report on the subject of improvements with respects to alternative file options and parallelization. PMID:26561362

  17. Ab Initio Dynamical Correlations from Auxiliary-field quantum Monte Carlo: applications in the Hubbard model

    NASA Astrophysics Data System (ADS)

    Vitali, Ettore; Shi, Hao; Qin, Mingpu; Zhang, Shiwei

    The possibility of calculating dynamical correlation functions from first principles provides a unique opportunity to explore the manifold of the excited states of a quantum many-body system. Such calculations allow us to predict interesting physical properties like spectral functions, excitation spectra and charge and spin gaps, which are more difficult to access from usual equilibrium calculations. We address the ab-initio calculation of dynamical Green functions and two-body correlation functions in the Auxiliary-field Quantum Monte Carlo method, using the two-dimensional Hubbard model as an example. When the sign problem is not present, an unbiased estimation of imaginary time correlation functions is obtained. We discuss in detail the complexity and the stability of the calculations. Moreover, we propose a new approach which is expected to be very useful when dealing with dilute systems, e.g. for cold gases, allowing calculations with a very favorable complexity in the system size. Supported by NSF, DOE SciDAC, and Simons Foundation.

  18. Quantum-Chemical Calculation of Carbododecahedron Formation in Carbon Plasma.

    PubMed

    Poklonski, Nikolai A; Ratkevich, Sergey V; Vyrko, Sergey A

    2015-08-27

    The ground state of the molecule consisting of 10 carbon atoms in C10(rg) "ring" conformation and the energy of its metastable C10(st) "star" conformation are reported. The reaction coordinate for the isomeric transition C10(st) → C10(rg) was calculated using density functional theory (DFT) with UB3LYP/6-31G(d,p). It was established that a 5-fold symmetry axis is conserved in this isomeric transition. The total energy of the ring isomer is by 10.33 eV (9.16 eV as zero-point energy corrected) lower than that of the star isomer. The energy barrier for the transition from the metastable star state to the ring state is 2.87 eV (3.57 eV as zero-point energy corrected). An analysis of possible chemical reactions in carbon plasma involving C10(st) and C10(rg) and leading to the formation of C20 fullerenes was performed. It was revealed that the presence of the C10(st) conformation in the reaction medium is a necessary condition for C20 fullerene formation. It was shown that the presence of hydrogen atoms in carbon plasma and UV radiation accelerate the C10(st) → C10(rg) transition and thus suppress the C20 fullerene formation. PMID:26267290

  19. Hyperon Puzzle: Hints from Quantum Monte Carlo Calculations

    NASA Astrophysics Data System (ADS)

    Lonardoni, Diego; Lovato, Alessandro; Gandolfi, Stefano; Pederiva, Francesco

    2015-03-01

    The onset of hyperons in the core of neutron stars and the consequent softening of the equation of state have been questioned for a long time. Controversial theoretical predictions and recent astrophysical observations of neutron stars are the grounds for the so-called hyperon puzzle. We calculate the equation of state and the neutron star mass-radius relation of an infinite systems of neutrons and Λ particles by using the auxiliary field diffusion Monte Carlo algorithm. We find that the three-body hyperon-nucleon interaction plays a fundamental role in the softening of the equation of state and for the consequent reduction of the predicted maximum mass. We have considered two different models of three-body force that successfully describe the binding energy of medium mass hypernuclei. Our results indicate that they give dramatically different results on the maximum mass of neutron stars, not necessarily incompatible with the recent observation of very massive neutron stars. We conclude that stronger constraints on the hyperon-neutron force are necessary in order to properly assess the role of hyperons in neutron stars.

  20. Hyperon puzzle: hints from quantum Monte Carlo calculations.

    PubMed

    Lonardoni, Diego; Lovato, Alessandro; Gandolfi, Stefano; Pederiva, Francesco

    2015-03-01

    The onset of hyperons in the core of neutron stars and the consequent softening of the equation of state have been questioned for a long time. Controversial theoretical predictions and recent astrophysical observations of neutron stars are the grounds for the so-called hyperon puzzle. We calculate the equation of state and the neutron star mass-radius relation of an infinite systems of neutrons and Λ particles by using the auxiliary field diffusion Monte Carlo algorithm. We find that the three-body hyperon-nucleon interaction plays a fundamental role in the softening of the equation of state and for the consequent reduction of the predicted maximum mass. We have considered two different models of three-body force that successfully describe the binding energy of medium mass hypernuclei. Our results indicate that they give dramatically different results on the maximum mass of neutron stars, not necessarily incompatible with the recent observation of very massive neutron stars. We conclude that stronger constraints on the hyperon-neutron force are necessary in order to properly assess the role of hyperons in neutron stars. PMID:25793808

  1. A molecular dynamics study of nuclear quantum effect on the diffusion of hydrogen in condensed phase

    NASA Astrophysics Data System (ADS)

    Nagashima, Hiroki; Tsuda, Shin-ichi; Tsuboi, Nobuyuki; Koshi, Mitsuo; Hayashie, A. Koichi; Tokumasu, Takashi

    2014-10-01

    In this paper, the quantum effect of hydrogen molecule on its diffusivity is analyzed using Molecular Dynamics (MD) method. The path integral centroid MD (CMD) method is applied for the reproduction method of time evolution of the molecules. The diffusion coefficient of liquid hydrogen is calculated using the Green-Kubo method. The simulation is performed at wide temperature region and the temperature dependence of the quantum effect of hydrogen molecule is addressed. The calculation results are compared with those of classical MD results. As a result, it is confirmed that the diffusivity of hydrogen molecule is changed depending on temperature by the quantum effect. It is clarified that this result can be explained that the dominant factor by quantum effect on the diffusivity of hydrogen changes from the swollening the potential to the shallowing the potential well around 30 K. Moreover, it is found that this tendency is related to the temperature dependency of the ratio of the quantum kinetic energy and classical kinetic energy.

  2. A molecular dynamics study of nuclear quantum effect on the diffusion of hydrogen in condensed phase

    SciTech Connect

    Nagashima, Hiroki; Tokumasu, Takashi; Tsuda, Shin-ichi; Tsuboi, Nobuyuki; Koshi, Mitsuo; Hayashie, A. Koichi

    2014-10-06

    In this paper, the quantum effect of hydrogen molecule on its diffusivity is analyzed using Molecular Dynamics (MD) method. The path integral centroid MD (CMD) method is applied for the reproduction method of time evolution of the molecules. The diffusion coefficient of liquid hydrogen is calculated using the Green-Kubo method. The simulation is performed at wide temperature region and the temperature dependence of the quantum effect of hydrogen molecule is addressed. The calculation results are compared with those of classical MD results. As a result, it is confirmed that the diffusivity of hydrogen molecule is changed depending on temperature by the quantum effect. It is clarified that this result can be explained that the dominant factor by quantum effect on the diffusivity of hydrogen changes from the swollening the potential to the shallowing the potential well around 30 K. Moreover, it is found that this tendency is related to the temperature dependency of the ratio of the quantum kinetic energy and classical kinetic energy.

  3. Signatures of discrete breathers in coherent state quantum dynamics

    SciTech Connect

    Igumenshchev, Kirill; Ovchinnikov, Misha; Prezhdo, Oleg; Maniadis, Panagiotis

    2013-02-07

    In classical mechanics, discrete breathers (DBs) - a spatial time-periodic localization of energy - are predicted in a large variety of nonlinear systems. Motivated by a conceptual bridging of the DB phenomena in classical and quantum mechanical representations, we study their signatures in the dynamics of a quantum equivalent of a classical mechanical point in phase space - a coherent state. In contrast to the classical point that exhibits either delocalized or localized motion, the coherent state shows signatures of both localized and delocalized behavior. The transition from normal to local modes have different characteristics in quantum and classical perspectives. Here, we get an insight into the connection between classical and quantum perspectives by analyzing the decomposition of the coherent state into system's eigenstates, and analyzing the spacial distribution of the wave-function density within these eigenstates. We find that the delocalized and localized eigenvalue components of the coherent state are separated by a mixed region, where both kinds of behavior can be observed. Further analysis leads to the following observations. Considered as a function of coupling, energy eigenstates go through avoided crossings between tunneling and non-tunneling modes. The dominance of tunneling modes in the high nonlinearity region is compromised by the appearance of new types of modes - high order tunneling modes - that are similar to the tunneling modes but have attributes of non-tunneling modes. Certain types of excitations preferentially excite higher order tunneling modes, allowing one to study their properties. Since auto-correlation functions decrease quickly in highly nonlinear systems, short-time dynamics are sufficient for modeling quantum DBs. This work provides a foundation for implementing modern semi-classical methods to model quantum DBs, bridging classical and quantum mechanical signatures of DBs, and understanding spectroscopic experiments that

  4. Quantum vortex dynamics in two-dimensional neutral superfluids

    SciTech Connect

    Wang, C.-C. Joseph; Duine, R. A.; MacDonald, A. H.

    2010-01-15

    We derive an effective action for the vortex-position degree of freedom in a superfluid by integrating out condensate phase- and density-fluctuation environmental modes. When the quantum dynamics of environmental fluctuations is neglected, we confirm the occurrence of the vortex Magnus force and obtain an expression for the vortex mass. We find that this adiabatic approximation is valid only when the superfluid droplet radius R, or the typical distance between vortices, is very much larger than the coherence length xi. We go beyond the adiabatic approximation numerically, accounting for the quantum dynamics of environmental modes and capturing their dissipative coupling to condensate dynamics. For the case of an optical-lattice superfluid, we demonstrate that vortex motion damping can be adjusted by tuning the ratio between the tunneling energy J and the on-site interaction energy U. We comment on the possibility of realizing vortex-Landau-level physics.

  5. Recent Advances in Quantum Dynamics of Bimolecular Reactions.

    PubMed

    Zhang, Dong H; Guo, Hua

    2016-05-27

    In this review, we survey the latest advances in theoretical understanding of bimolecular reaction dynamics in the past decade. The remarkable recent progress in this field has been driven by more accurate and efficient ab initio electronic structure theory, effective potential-energy surface fitting techniques, and novel quantum scattering algorithms. Quantum mechanical characterization of bimolecular reactions continues to uncover interesting dynamical phenomena in atom-diatom reactions and beyond, reaching an unprecedented level of sophistication. In tandem with experimental explorations, these theoretical developments have greatly advanced our understanding of key issues in reaction dynamics, such as microscopic reaction mechanisms, mode specificity, product energy disposal, influence of reactive resonances, and nonadiabatic effects. PMID:26980305

  6. EDITORIAL: Quantum control theory for coherence and information dynamics Quantum control theory for coherence and information dynamics

    NASA Astrophysics Data System (ADS)

    Viola, Lorenza; Tannor, David

    2011-08-01

    Precisely characterizing and controlling the dynamics of realistic open quantum systems has emerged in recent years as a key challenge across contemporary quantum sciences and technologies, with implications ranging from physics, chemistry and applied mathematics to quantum information processing (QIP) and quantum engineering. Quantum control theory aims to provide both a general dynamical-system framework and a constructive toolbox to meet this challenge. The purpose of this special issue of Journal of Physics B: Atomic, Molecular and Optical Physics is to present a state-of-the-art account of recent advances and current trends in the field, as reflected in two international meetings that were held on the subject over the last summer and which motivated in part the compilation of this volume—the Topical Group: Frontiers in Open Quantum Systems and Quantum Control Theory, held at the Institute for Theoretical Atomic, Molecular and Optical Physics (ITAMP) in Cambridge, Massachusetts (USA), from 1-14 August 2010, and the Safed Workshop on Quantum Decoherence and Thermodynamics Control, held in Safed (Israel), from 22-27 August 2010. Initial developments in quantum control theory date back to (at least) the early 1980s, and have been largely inspired by the well-established mathematical framework for classical dynamical systems. As the above-mentioned meetings made clear, and as the burgeoning body of literature on the subject testifies, quantum control has grown since then well beyond its original boundaries, and has by now evolved into a highly cross-disciplinary field which, while still fast-moving, is also entering a new phase of maturity, sophistication, and integration. Two trends deserve special attention: on the one hand, a growing emphasis on control tasks and methodologies that are specifically motivated by QIP, in addition and in parallel to applications in more traditional areas where quantum coherence is nevertheless vital (such as, for instance

  7. QTES-DFTB dynamics study on the effect of substrate motion on quantum proton transfer in soybean lipoxygenase-1

    NASA Astrophysics Data System (ADS)

    Mazzuca, James; Garashchuk, Sophya; Jakowski, Jacek

    2014-03-01

    It has been shown that the proton transfer in the enzymatic active site of soybean lipoxygenase-1 (SLO-1) occurs largely by a quantum tunneling mechanism. This study examined the role of local substrate vibrations on this proton tunneling reaction. We employ an approximate quantum trajectory (QT) dynamics method with linear quantum force. The electronic structure (ES) was calculated on-the-fly with a density functional tight binding (DFTB) method. This QTES-DFTB method scales linearly with number of trajectories, and the calculation of the quantum force is a small addition to the overall cost of trajectory dynamics. The active site was represented as a 44-atom system. Quantum effects were included only for the transferring proton, and substrate nuclei were treated classically. The effect of substrate vibrations was evaluated by freezing or relaxing the substrate nuclei. Trajectory calculations were performed at several temperatures ranging from 250-350 K, and rate constants were calculated through the quantum mechanical flux operator which depends on time-dependent correlation functions. It was found that the substrate motion reliably increases the rate constants, as well as the P/D kinetic isotope effect, by approximately 10% across all temperatures examined. NSF Grant No. CHE-1056188, APRA-NSF-EPS-0919436, and CHE-1048629, NICS Teragrid/Xsede TG-DMR110037.

  8. Non-Hermitian dynamics in the quantum Zeno limit

    NASA Astrophysics Data System (ADS)

    Kozlowski, W.; Caballero-Benitez, S. F.; Mekhov, I. B.

    2016-07-01

    We show that weak measurement leads to unconventional quantum Zeno dynamics with Raman-like transitions via virtual states outside the Zeno subspace. We extend this concept into the realm of non-Hermitian dynamics by showing that the stochastic competition between measurement and a system's own dynamics can be described by a non-Hermitian Hamiltonian. We obtain a solution for ultracold bosons in a lattice and show that a dark state of tunneling is achieved as a steady state in which the observable's fluctuations are zero and tunneling is suppressed by destructive matter-wave interference.

  9. 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.

  10. The classical and quantum dynamics of molecular spins on graphene

    PubMed Central

    Cervetti, Christian; Rettori, Angelo; Pini, Maria Gloria; Cornia, Andrea; Repollés, Ana; Luis, Fernando; Dressel, Martin; Rauschenbach, Stephan; Kern, Klaus; Burghard, Marko; Bogani, Lapo

    2015-01-01

    Controlling the dynamics of spins on surfaces is pivotal to the design of spintronic1 and quantum computing2 devices. Proposed schemes involve the interaction of spins with graphene to enable surface-state spintronics3,4, and electrical spin-manipulation4-11. However, the influence of the graphene environment on the spin systems has yet to be unraveled12. Here we explore the spin-graphene interaction by studying the classical and quantum dynamics of molecular magnets13 on graphene. While the static spin response remains unaltered, the quantum spin dynamics and associated selection rules are profoundly modulated. The couplings to graphene phonons, to other spins, and to Dirac fermions are quantified using a newly-developed model. Coupling to Dirac electrons introduces a dominant quantum-relaxation channel that, by driving the spins over Villain’s threshold, gives rise to fully-coherent, resonant spin tunneling. Our findings provide fundamental insight into the interaction between spins and graphene, establishing the basis for electrical spin-manipulation in graphene nanodevices. PMID:26641019

  11. 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.

  12. Dynamic symmetries and quantum nonadiabatic transitions

    DOE PAGESBeta

    Li, Fuxiang; Sinitsyn, Nikolai A.

    2016-05-30

    Kramers degeneracy theorem is one of the basic results in quantum mechanics. According to it, the time-reversal symmetry makes each energy level of a half-integer spin system at least doubly degenerate, meaning the absence of transitions or scatterings between degenerate states if the Hamiltonian does not depend on time explicitly. Here we generalize this result to the case of explicitly time-dependent spin Hamiltonians. We prove that for a spin system with the total spin being a half integer, if its Hamiltonian and the evolution time interval are symmetric under a specifically defined time reversal operation, the scattering amplitude between anmore » arbitrary initial state and its time reversed counterpart is exactly zero. Lastly, we also discuss applications of this result to the multistate Landau–Zener (LZ) theory.« less

  13. Some geometric properties of quantum phases and calculation of phase formulas

    NASA Astrophysics Data System (ADS)

    Bracken, Paul

    An introduction to several geometrical ideas which are of use to quantum mechanics is presented. The Aharonov-Anandan phase is introduced and without reference to any dynamical equation, this phase is formulated by defining an appropriate connection on a specific fiber bundle. The holonomy element gives the phase. By introducing another connection, the Pancharatnam phase formula is derived following a different procedure.

  14. Direct characterization of quantum dynamics with noisy ancilla

    DOE PAGESBeta

    Dumitrescu, Eugene F.; Humble, Travis S.

    2015-11-23

    We present methods for the direct characterization of quantum dynamics (DCQD) in which both the principal and ancilla systems undergo noisy processes. Using a concatenated error detection code, we discriminate between located and unlocated errors on the principal system in what amounts to filtering of ancilla noise. The example of composite noise involving amplitude damping and depolarizing channels is used to demonstrate the method, while we find the rate of noise filtering is more generally dependent on code distance. Furthermore our results indicate the accuracy of quantum process characterization can be greatly improved while remaining within reach of current experimentalmore » capabilities.« less

  15. Quantum effects in the dynamics of deeply supercooled water

    DOE PAGESBeta

    Agapov, Alexander L.; Kolesnikov, Alexander I.; Novikov, Vladimir N.; Richert, Ranko; Sokolov, Alexei P

    2015-02-26

    In spite of its simple chemical structure, water remains one of the most puzzling liquids with many anomalies at low temperatures. Combining neutron scattering and dielectric relaxation spectroscopy, we show that quantum fluctuations are not negligible in deeply supercooled water. Our dielectric measurements reveal the anomalously weak temperature dependence of structural relaxation in vapor-deposited water close to the glass transition temperature Tg~136K. We demonstrate that this anomalous behavior can be explained well by quantum effects. In conclusion, these results have significant implications for our understanding of water dynamics.

  16. System-reservoir dynamics of quantum and classical correlations

    SciTech Connect

    Maziero, J.; Celeri, L. C.; Serra, R. M.; Werlang, T.; Fanchini, F. F.

    2010-02-15

    We examine the system-reservoir dynamics of classical and quantum correlations in the decoherence phenomenon within a two-qubit composite system interacting with two independent environments. The most common noise channels (amplitude damping, phase damping, bit flip, bit-phase flip, and phase flip) are analyzed. By analytical and numerical analyses we find that, contrary to what is usually stated in the literature, decoherence may occur without entanglement between the system and the environment. We also show that, in some cases, the bipartite quantum correlation initially present in the system is completely evaporated and not transferred to the environments.

  17. Direct Characterization of Quantum Dynamics with Noisy Ancilla

    NASA Astrophysics Data System (ADS)

    Dumitrescu, Eugene; Humble, Travis

    We present methods for the direct characterization of quantum dynamics (DCQD) in which both the principal and ancilla systems undergo noisy processes. Using a concatenated error detection code, we discriminate between located and unlocated errors on the principal system in what amounts to filtering of ancilla noise. The example of composite noise involving amplitude damping and depolarizing channels is used to demonstrate the method, while we find the rate of noise filtering is more generally dependent on code distance. Our results indicate the accuracy of quantum process characterization can be greatly improved while remaining within reach of current experimental capabilities. We acknowledge support from the IC postdoctoral research program.

  18. Lévy flights and nonlocal quantum dynamics

    NASA Astrophysics Data System (ADS)

    Garbaczewski, Piotr; Stephanovich, Vladimir

    2013-07-01

    We develop a fully fledged theory of quantum dynamical patterns of behavior that are nonlocally induced. To this end we generalize the standard Laplacian-based framework of the Schrödinger picture quantum evolution to that employing nonlocal (pseudodifferential) operators. Special attention is paid to the Salpeter (here, m ⩾ 0) quasirelativistic equation and the evolution of various wave packets, in particular to their radial expansion in 3D. Foldy's synthesis of "covariant particle equations" is extended to encompass free Maxwell theory, which however is devoid of any "particle" content. Links with the photon wave mechanics are explored.

  19. Local dynamic nuclear polarization using quantum point contacts

    SciTech Connect

    Wald, K.R.; Kouwenhoven, L.P.; McEuen, P.L. ); van der Vaart, N.C. ); Foxon, C.T. )

    1994-08-15

    We have used quantum point contacts (QPCs) to locally create and probe dynamic nuclear polarization (DNP) in GaAs heterostructures in the quantum Hall regime. DNP is created via scattering between spin-polarized Landau level electrons and the Ga and As nuclear spins, and it leads to hysteresis in the dc transport characteristics. The nuclear origin of this hysteresis is demonstrated by nuclear magnetic resonance (NMR). Our results show that QPCs can be used to create and probe local nuclear spin populations, opening up new possibilities for mesoscopic NMR experiments.

  20. Direct characterization of quantum dynamics with noisy ancilla

    SciTech Connect

    Dumitrescu, Eugene F.; Humble, Travis S.

    2015-11-23

    We present methods for the direct characterization of quantum dynamics (DCQD) in which both the principal and ancilla systems undergo noisy processes. Using a concatenated error detection code, we discriminate between located and unlocated errors on the principal system in what amounts to filtering of ancilla noise. The example of composite noise involving amplitude damping and depolarizing channels is used to demonstrate the method, while we find the rate of noise filtering is more generally dependent on code distance. Furthermore our results indicate the accuracy of quantum process characterization can be greatly improved while remaining within reach of current experimental capabilities.

  1. Quantum effects in the dynamics of deeply supercooled water

    SciTech Connect

    Agapov, Alexander L.; Kolesnikov, Alexander I.; Novikov, Vladimir N.; Richert, Ranko; Sokolov, Alexei P

    2015-02-26

    In spite of its simple chemical structure, water remains one of the most puzzling liquids with many anomalies at low temperatures. Combining neutron scattering and dielectric relaxation spectroscopy, we show that quantum fluctuations are not negligible in deeply supercooled water. Our dielectric measurements reveal the anomalously weak temperature dependence of structural relaxation in vapor-deposited water close to the glass transition temperature Tg~136K. We demonstrate that this anomalous behavior can be explained well by quantum effects. In conclusion, these results have significant implications for our understanding of water dynamics.

  2. Ultrafast carrier dynamics in CuInS{sub 2} quantum dots

    SciTech Connect

    Sun, Jianhui; Zhu, Dehua; Zhao, Jialong; Ikezawa, Michio; Masumoto, Yasuaki; Wang, Xiuying

    2014-01-13

    The ultrafast carrier dynamics in CuInS{sub 2} (CIS) quantum dots (QDs) was studied by means of femtosecond transient absorption (TA) spectroscopy. The size-dependent 1S transition energy determined from bleaching spectra is in agreement with that calculated on the finite-depth-well model in the effective mass approximation. The TA bleaching comes from filling of electron quantized levels, allowing us to know the dynamics of the 1S electron in CIS QDs. The sub-100-ps electron trapping at surface defects in bare QDs accelerates with decreasing QD size, while is effectively suppressed in well-passivated CIS/ZnS core/shell QDs.

  3. Elucidating the interaction of H2O2 with polar amino acids - Quantum chemical calculations

    NASA Astrophysics Data System (ADS)

    Karmakar, Tarak; Balasubramanian, Sundaram

    2014-10-01

    Quantum chemical calculations have been carried out to investigate the interaction motifs of H2O2 with polar amino acid residues. Binding energies obtained from gas phase and continuum solvent phase calculations range between 2 and 30 kcal/mol. H2O2 interacts with the side chain of polar amino acids chiefly through the formation of hydrogen bonds. The sbnd CH group in side chains of a few residues provides additional stabilization to H2O2.

  4. Low frequency internal vibrations of norbornane and its derivatives studied by IINS and quantum chemistry calculations

    SciTech Connect

    Holderna-Natkaniec, K.; Natkaniec, I.; Khavryutchenko, V. D.

    1999-06-15

    The observed and calculated INS vibrational densities of states for globular molecules of norbornane, norborneole and borneole are compared in the frequency range up to 600 cm{sup -1}. Inelastic incoherent neutron scattering (IINS) spectra were measured at ca. 20 K on the high resolution NERA spectrometer at the IBR-2 pulsed reactor. The IINS intensities were calculated by semi-empirical quantum chemistry method and the assignments of the low-frequency internal modes were proposed.

  5. Entanglement dynamics of photon pairs emitted from quantum dots

    SciTech Connect

    Zou, Yang; Gong, Ming; Li, Chuan-Feng; Chen, Geng; Tang, Jian-Shun; Guo, Guang-Can

    2010-06-15

    We present a model that describes states of photon pairs, which have been generated by biexciton cascade decays of self-assembled quantum dots, the use of which yields a finding that agrees well with the experimental result. Furthermore, we calculate the concurrence and determine the temperature behavior associated with the so-called entanglement sudden death that prevents quantum dots emitting entangled photon pairs at raised temperatures. The relationship between the fine-structure splitting and the sudden death temperature is also provided.

  6. Molecular-dynamics calculations of thermodynamic properties of metastable alloys

    SciTech Connect

    Mazzone, G.; Rosato, V.; Pintore, M.; Delogu, F.; Demontis, P.; Suffritti, G.B.

    1997-01-01

    In order to improve our current understanding of the microscopic structure of metastable alloys of immiscible elements such as Ag-Cu and Co-Cu, the Helmholtz free energy of several microstructures based on an fcc unit cell has been calculated and compared with that of a reference state. The microstructures considered for the free energy calculations at fixed volume are (1) a structure formed by alternating layers of fixed thickness of metal 1 and metal 2 separated by coherent interfaces; (2) an atomically disordered solid solution; (3) a structure comprising a random distribution of elemental cubic grains separated by coherent interfaces. Numerical results show that the Helmholtz free energy of structure (3) decreases with increasing grain size and that its value calculated for a sufficiently large grain size approaches the free energy of structure (1). Further molecular-dynamics simulations for the Ag-Cu system have allowed the calculation of the enthalpy at the equilibrium volume of several microstructures including some of those listed above. A comparison of the calculated values of the enthalpy with the heat release observed experimentally allows the advancement of an hypothesis concerning the reaction path and the structure of the equiatomic Ag-Cu alloy obtained by ball milling.

  7. Electronic Structure and Molecular Dynamics Calculations for KBH4

    NASA Astrophysics Data System (ADS)

    Papaconstantopoulos, Dimitrios; Shabaev, Andrew; Hoang, Khang; Mehl, Michael; Kioussis, Nicholas

    2012-02-01

    In the search for hydrogen storage materials, alkali borohydrides MBH4 (M=Li, Na, K) are especially interesting because of their light weight and the high number of hydrogen atoms per metal atom. Electronic structure calculations can give insights into the properties of these complex hydrides and provide understanding of the structural properties and of the bonding of hydrogen. We have performed first-principles density-functional theory (DFT) and tight-binding (TB) calculations for KBH4 in both the high temperature (HT) and low temperature (LT) phases to understand its electronic and structural properties. Our DFT calculations were carried out using the VASP code. The results were then used as a database to develop a tight-binding Hamiltonian using the NRL-TB method. This approach allowed for computationally efficient calculations of phonon frequencies and elastic constants using the static module of the NRL-TB, and also using the molecular dynamics module to calculate mean-square displacements and formation energies of hydrogen vacancies.

  8. Quantum supercharger library: hyper-parallel integral derivatives algorithms for ab initio QM/MM dynamics.

    PubMed

    Renison, C Alicia; Fernandes, Kyle D; Naidoo, Kevin J

    2015-07-01

    This article describes an extension of the quantum supercharger library (QSL) to perform quantum mechanical (QM) gradient and optimization calculations as well as hybrid QM and molecular mechanical (QM/MM) molecular dynamics simulations. The integral derivatives are, after the two-electron integrals, the most computationally expensive part of the aforementioned calculations/simulations. Algorithms are presented for accelerating the one- and two-electron integral derivatives on a graphical processing unit (GPU). It is shown that a Hartree-Fock ab initio gradient calculation is up to 9.3X faster on a single GPU compared with a single central processing unit running an optimized serial version of GAMESS-UK, which uses the efficient Schlegel method for s- and l-orbitals. Benchmark QM and QM/MM molecular dynamics simulations are performed on cellobiose in vacuo and in a 39 Å water sphere (45 QM atoms and 24843 point charges, respectively) using the 6-31G basis set. The QSL can perform 9.7 ps/day of ab initio QM dynamics and 6.4 ps/day of QM/MM dynamics on a single GPU in full double precision. © 2015 Wiley Periodicals, Inc. PMID:25975864

  9. The quantum correlation dynamics of two qubits in finite-temperature environments with dynamical decoupling pulses

    SciTech Connect

    He, Qi-Liang; Xu, Jing-Bo; Yao, Dao-Xin; Department of Physics and Astronomy, University of Tennessee, Knoxville, TN 37996 ; Zhang, Ye-Qi

    2013-07-15

    We investigate the dynamics of quantum correlation between two noninteracting qubits each inserted in its own finite-temperature environment with 1/f spectral density. It is found that the phenomenon of sudden transition between classical and quantum decoherence exists in the system when two qubits are initially prepared in X-type quantum states, and the transition time depends on the initial-state of two qubits, the qubit–environment coupling constant and the temperature of the environment. Furthermore, we explore the influence of dynamical decoupling pulses on the transition time and show that it can be prolonged by applying the dynamical decoupling pulses. -- Highlights: •The sudden transition phenomenon from finite-temperature environments is studied. •The transition time depends on the environment temperature and the system parameters. •The transition time can be prolonged by applying the dynamical decoupling pulses.

  10. Young’s modulus calculations for cellulose Iß by MM3 and quantum mechanics

    Technology Transfer Automated Retrieval System (TEKTRAN)

    Quantum mechanics (QM) and molecular mechanics (MM) calculations were performed to elucidate Young’s moduli for a series of cellulose Iß models. Computations using the second generation empirical force field MM3 with a disaccharide cellulose model, 1,4'-O-dimethyl-ß-cellobioside (DMCB), and an analo...

  11. Loss of coherence and memory effects in quantum dynamics Loss of coherence and memory effects in quantum dynamics

    NASA Astrophysics Data System (ADS)

    Benatti, Fabio; Floreanini, Roberto; Scholes, Greg

    2012-08-01

    The last years have witnessed fast growing developments in the use of quantum mechanics in technology-oriented and information-related fields, especially in metrology, in the developments of nano-devices and in understanding highly efficient transport processes. The consequent theoretical and experimental outcomes are now driving new experimental tests of quantum mechanical effects with unprecedented accuracies that carry with themselves the concrete possibility of novel technological spin-offs. Indeed, the manifold advances in quantum optics, atom and ion manipulations, spintronics and nano-technologies are allowing direct experimental verifications of new ideas and their applications to a large variety of fields. All of these activities have revitalized interest in quantum mechanics and created a unique framework in which theoretical and experimental physics have become fruitfully tangled with information theory, computer, material and life sciences. This special issue aims to provide an overview of what is currently being pursued in the field and of what kind of theoretical reference frame is being developed together with the experimental and theoretical results. It consists of three sections: 1. Memory effects in quantum dynamics and quantum channels 2. Driven open quantum systems 3. Experiments concerning quantum coherence and/or decoherence The first two sections are theoretical and concerned with open quantum systems. In all of the above mentioned topics, the presence of an external environment needs to be taken into account, possibly in the presence of external controls and/or forcing, leading to driven open quantum systems. The open system paradigm has proven to be central in the analysis and understanding of many basic issues of quantum mechanics, such as the measurement problem, quantum communication and coherence, as well as for an ever growing number of applications. The theory is, however, well-settled only when the so-called Markovian or memoryless

  12. A Separable, Dynamically Local Ontological Model of Quantum Mechanics

    NASA Astrophysics Data System (ADS)

    Pienaar, Jacques

    2016-01-01

    A model of reality is called separable if the state of a composite system is equal to the union of the states of its parts, located in different regions of space. Spekkens has argued that it is trivial to reproduce the predictions of quantum mechanics using a separable ontological model, provided one allows for arbitrary violations of `dynamical locality'. However, since dynamical locality is strictly weaker than local causality, this leaves open the question of whether an ontological model for quantum mechanics can be both separable and dynamically local. We answer this question in the affirmative, using an ontological model based on previous work by Deutsch and Hayden. Although the original formulation of the model avoids Bell's theorem by denying that measurements result in single, definite outcomes, we show that the model can alternatively be cast in the framework of ontological models, where Bell's theorem does apply. We find that the resulting model violates local causality, but satisfies both separability and dynamical locality, making it a candidate for the `most local' ontological model of quantum mechanics.

  13. Coupling Dynamical Quantum Diffeomorphisms to Matter Degrees of Freedom

    NASA Astrophysics Data System (ADS)

    Aldaya, V.; Jaramillo, J. L.

    2002-12-01

    We introduce matter degrees of freedom into a recently proposed 2D quantum gravity model based on the Virasoro group. Quantum diffeomorphisms have dynamical content in this model, thus spoiling their classical gauge nature. The algebra of observables is enlarged now with the inclusion of an ensemble of new operators closing the affine Kac-Moody algebra of the (non-compact) semi-simple group SL(2, R), and constituting the modes of a set of scalar fields. The gravity effect on those new fields is accomplished by the natural semi-direct action of the Virasoro group on the new subalgebra. While the model is rather entangled at the severe quantum regime, at the semi-classical level we recover the action of the scalar fields modified with an added gravitational interaction term...

  14. Emergence of coherence and the dynamics of quantum phase transitions

    PubMed Central

    Braun, Simon; Friesdorf, Mathis; Hodgman, Sean S.; Schreiber, Michael; Ronzheimer, Jens Philipp; Riera, Arnau; del Rey, Marco; Bloch, Immanuel; Eisert, Jens

    2015-01-01

    The dynamics of quantum phase transitions pose one of the most challenging problems in modern many-body physics. Here, we study a prototypical example in a clean and well-controlled ultracold atom setup by observing the emergence of coherence when crossing the Mott insulator to superfluid quantum phase transition. In the 1D Bose–Hubbard model, we find perfect agreement between experimental observations and numerical simulations for the resulting coherence length. We, thereby, perform a largely certified analog quantum simulation of this strongly correlated system reaching beyond the regime of free quasiparticles. Experimentally, we additionally explore the emergence of coherence in higher dimensions, where no classical simulations are available, as well as for negative temperatures. For intermediate quench velocities, we observe a power-law behavior of the coherence length, reminiscent of the Kibble–Zurek mechanism. However, we find nonuniversal exponents that cannot be captured by this mechanism or any other known model. PMID:25775515

  15. An exact factorization perspective on quantum interferences in nonadiabatic dynamics

    NASA Astrophysics Data System (ADS)

    Curchod, Basile F. E.; Agostini, Federica; Gross, E. K. U.

    2016-07-01

    Nonadiabatic quantum interferences emerge whenever nuclear wavefunctions in different electronic states meet and interact in a nonadiabatic region. In this work, we analyze how nonadiabatic quantum interferences translate in the context of the exact factorization of the molecular wavefunction. In particular, we focus our attention on the shape of the time-dependent potential energy surface—the exact surface on which the nuclear dynamics takes place. We use a one-dimensional exactly solvable model to reproduce different conditions for quantum interferences, whose characteristic features already appear in one-dimension. The time-dependent potential energy surface develops complex features when strong interferences are present, in clear contrast to the observed behavior in simple nonadiabatic crossing cases. Nevertheless, independent classical trajectories propagated on the exact time-dependent potential energy surface reasonably conserve a distribution in configuration space that mimics one of the exact nuclear probability densities.

  16. Bell states and entanglement dynamics on two coupled quantum molecules

    SciTech Connect

    Oliveira, P.A.; Sanz, L.

    2015-05-15

    This work provides a complete description of entanglement properties between electrons inside coupled quantum molecules, nanoestructures which consist of two quantum dots. Each electron can tunnel between the two quantum dots inside the molecule, being also coupled by Coulomb interaction. First, it is shown that Bell states act as a natural basis for the description of this physical system, defining the characteristics of the energy spectrum and the eigenstates. Then, the entanglement properties of the eigenstates are discussed, shedding light on the roles of each physical parameters on experimental setup. Finally, a detailed analysis of the dynamics shows the path to generate states with a high degree of entanglement, as well as physical conditions associated with coherent oscillations between separable and Bell states.

  17. An exact factorization perspective on quantum interferences in nonadiabatic dynamics.

    PubMed

    Curchod, Basile F E; Agostini, Federica; Gross, E K U

    2016-07-21

    Nonadiabatic quantum interferences emerge whenever nuclear wavefunctions in different electronic states meet and interact in a nonadiabatic region. In this work, we analyze how nonadiabatic quantum interferences translate in the context of the exact factorization of the molecular wavefunction. In particular, we focus our attention on the shape of the time-dependent potential energy surface-the exact surface on which the nuclear dynamics takes place. We use a one-dimensional exactly solvable model to reproduce different conditions for quantum interferences, whose characteristic features already appear in one-dimension. The time-dependent potential energy surface develops complex features when strong interferences are present, in clear contrast to the observed behavior in simple nonadiabatic crossing cases. Nevertheless, independent classical trajectories propagated on the exact time-dependent potential energy surface reasonably conserve a distribution in configuration space that mimics one of the exact nuclear probability densities. PMID:27448870

  18. Quantum dynamics in the bosonic Josephson junction

    SciTech Connect

    Chuchem, Maya; Cohen, Doron; Smith-Mannschott, Katrina; Hiller, Moritz; Kottos, Tsampikos; Vardi, Amichay

    2010-11-15

    We employ a semiclassical picture to study dynamics in a bosonic Josephson junction with various initial conditions. Phase diffusion of coherent preparations in the Josephson regime is shown to depend on the initial relative phase between the two condensates. For initially incoherent condensates, we find a universal value for the buildup of coherence in the Josephson regime. In addition, we contrast two seemingly similar on-separatrix coherent preparations, finding striking differences in their convergence to classicality as the number of particles increases.

  19. Symmetry and dynamics universality of supermetal in quantum chaos

    NASA Astrophysics Data System (ADS)

    Fang, Ping; Tian, Chushun; Wang, Jiao

    2015-12-01

    Chaotic systems exhibit rich quantum dynamical behaviors ranging from dynamical localization to normal diffusion to ballistic motion. Dynamical localization and normal diffusion simulate electron motion in an impure crystal with a vanishing and finite conductivity, i.e., an "Anderson insulator" and a "metal," respectively. Ballistic motion simulates a perfect crystal with diverging conductivity, i.e., a "supermetal." We analytically find and numerically confirm that, for a large class of chaotic systems, the metal-supermetal dynamics crossover occurs and is universal, determined only by the system's symmetry. Furthermore, we show that the universality of this dynamics crossover is identical to that of eigenfunction and spectral fluctuations described by the random matrix theory.

  20. Mixed quantum/semiclassical studies of condensed-phase dynamics and spectroscopy

    NASA Astrophysics Data System (ADS)

    Cina, Jeffrey A.; Kovac, Philip A.

    We report on theoretical and computational studies of molecular-level chemical dynamics and their time-resolved spectroscopic signatures for small molecules embedded in low-temperature crystalline-host environments. Our calculations are based on a mixed quantum mechanical/semiclassical theory, referred to as the variational fixed vibrational basis/Gaussian bath theory (v-FVB/GB), in which certain optically addressed coordinates driven to large-amplitude motion by laser pulses are treated fully quantum mechanically and a larger number of others executing small-amplitude motion are treated semiclassically. Model systems under investigation incorporate a dihalogen molecule isolated in a symmetrical cluster of rare-gas atoms, with the outer layer of host atoms bound together in a harmonic net that preserves the initial equilibrium structure, but emulates an extended medium by preventing dynamical reconstruction and host-atom evaporation. Supported by the US NSF.

  1. Determination of Quantum Chemistry Based Force Fields for Molecular Dynamics Simulations of Aromatic Polymers

    NASA Technical Reports Server (NTRS)

    Jaffe, Richard; Langhoff, Stephen R. (Technical Monitor)

    1995-01-01

    Ab initio quantum chemistry calculations for model molecules can be used to parameterize force fields for molecular dynamics simulations of polymers. Emphasis in our research group is on using quantum chemistry-based force fields for molecular dynamics simulations of organic polymers in the melt and glassy states, but the methodology is applicable to simulations of small molecules, multicomponent systems and solutions. Special attention is paid to deriving reliable descriptions of the non-bonded and electrostatic interactions. Several procedures have been developed for deriving and calibrating these parameters. Our force fields for aromatic polyimide simulations will be described. In this application, the intermolecular interactions are the critical factor in determining many properties of the polymer (including its color).

  2. Quantum mechanical theory of dynamic nuclear polarization in solid dielectrics

    PubMed Central

    Hu, Kan-Nian; Debelouchina, Galia T.; Smith, Albert A.; Griffin, Robert G.

    2011-01-01

    Microwave driven dynamic nuclear polarization (DNP) is a process in which the large polarization present in an electron spin reservoir is transferred to nuclei, thereby enhancing NMR signal intensities. In solid dielectrics there are three mechanisms that mediate this transfer—the solid effect (SE), the cross effect (CE), and thermal mixing (TM). Historically these mechanisms have been discussed theoretically using thermodynamic parameters and average spin interactions. However, the SE and the CE can also be modeled quantum mechanically with a system consisting of a small number of spins and the results provide a foundation for the calculations involving TM. In the case of the SE, a single electron–nuclear spin pair is sufficient to explain the polarization mechanism, while the CE requires participation of two electrons and a nuclear spin, and can be used to understand the improved DNP enhancements observed using biradical polarizing agents. Calculations establish the relations among the electron paramagnetic resonance (EPR) and nuclear magnetic resonance (NMR) frequencies and the microwave irradiation frequency that must be satisfied for polarization transfer via the SE or the CE. In particular, if δ, Δ < ω0I, where δ and Δ are the homogeneous linewidth and inhomogeneous breadth of the EPR spectrum, respectively, we verify that the SE occurs when ωM = ω0S ± ω0I, where ωM, ω0S and ω0I are, respectively, the microwave, and the EPR and NMR frequencies. Alternatively, when Δ > ω0I > δ, the CE dominates the polarization transfer. This two-electron process is optimized when ω0S1−ω0S2=ω0I and ωM∼ω0S1 orω0S2, where ω0S1 and ω0S2 are the EPR Larmor frequencies of the two electrons. Using these matching conditions, we calculate the evolution of the density operator from electron Zeeman order to nuclear Zeeman order for both the SE and the CE. The results provide insights into the influence of the microwave irradiation field, the

  3. Symbolic dynamics of successive quantum-mechanical measurements

    NASA Astrophysics Data System (ADS)

    Beck, Christian; Graudenz, Dirk

    1992-11-01

    We consider successive measurements on quantum-mechnical systems and investigate the way in which sequences of measurements produce information. The eigenvalues of suitable projection operators form symbolic sequences that characterize the quantum system under consideration. For several model systems with finite-dimensional state space, we explicitly calculate the probabilities to observe certain symbol sequences and determine the corresponding Rényi entropies K(β) with the help of the transfer-matrix method. A nontrivial dependence on β is observed. We show that the Rényi entropies as well as the symbol-sequence probabilities of the quantum-mechanical measurement process coincide with those of appropriate classes of one-dimensional chaotic maps.

  4. Non-adiabatic molecular dynamics with complex quantum trajectories. I. The diabatic representation

    NASA Astrophysics Data System (ADS)

    Zamstein, Noa; Tannor, David J.

    2012-12-01

    We extend a recently developed quantum trajectory method [Y. Goldfarb, I. Degani, and D. J. Tannor, J. Chem. Phys. 125, 231103 (2006)], 10.1063/1.2400851 to treat non-adiabatic transitions. Each trajectory evolves on a single surface according to Newton's laws with complex positions and momenta. The transfer of amplitude between surfaces stems naturally from the equations of motion, without the need for surface hopping. In this paper we derive the equations of motion and show results in the diabatic representation, which is rarely used in trajectory methods for calculating non-adiabatic dynamics. We apply our method to the first two benchmark models introduced by Tully [J. Chem. Phys. 93, 1061 (1990)], 10.1063/1.459170. Besides giving the probability branching ratios between the surfaces, the method also allows the reconstruction of the time-dependent wavepacket. Our results are in quantitative agreement with converged quantum mechanical calculations.

  5. Non-adiabatic molecular dynamics with complex quantum trajectories. I. The diabatic representation.

    PubMed

    Zamstein, Noa; Tannor, David J

    2012-12-14

    We extend a recently developed quantum trajectory method [Y. Goldfarb, I. Degani, and D. J. Tannor, J. Chem. Phys. 125, 231103 (2006)] to treat non-adiabatic transitions. Each trajectory evolves on a single surface according to Newton's laws with complex positions and momenta. The transfer of amplitude between surfaces stems naturally from the equations of motion, without the need for surface hopping. In this paper we derive the equations of motion and show results in the diabatic representation, which is rarely used in trajectory methods for calculating non-adiabatic dynamics. We apply our method to the first two benchmark models introduced by Tully [J. Chem. Phys. 93, 1061 (1990)]. Besides giving the probability branching ratios between the surfaces, the method also allows the reconstruction of the time-dependent wavepacket. Our results are in quantitative agreement with converged quantum mechanical calculations. PMID:23249054

  6. Chemical reaction dynamics of PeCB and TCDD decomposition: A tight-binding quantum chemical molecular dynamics study with first-principles parameterization

    NASA Astrophysics Data System (ADS)

    Suzuki, Ai; Selvam, Parasuraman; Kusagaya, Tomonori; Takami, Seiichi; Kubo, Momoji; Imamura, Akira; Miyamoto, Akira

    The decomposition reaction dynamics of 2,3,4,4',5-penta-chlorinated biphenyl (2,3,4,4',5-PeCB), 3,3',4,4',5-penta-chlorinated biphenyl (3,3',4,4',5-PeCB), and 2,3,7,8-tetra-chlorinated dibenzo-p-dioxin (2,3,7,8-TCDD) was clarified for the first time at atomic and electronic levels, using our novel tight-binding quantum chemical molecular dynamics method with first-principles parameterization. The calculation speed of our new method is over 5000 times faster than that of the conventional first-principles molecular dynamics method. We confirmed that the structure, energy, and electronic states of the above molecules calculated by our new method are quantitatively consistent with those by first-principles calculations. After the confirmation of our methodology, we investigated the decomposition reaction dynamics of the above molecules and the calculated dynamic behaviors indicate that the oxidation of the 2,3,4,4',5-PeCB, 3,3',4,4',5-PeCB, and 2,3,7,8-TCDD proceeds through an epoxide intermediate, which is in good agreement with the previous experimental reports and consistent with our static density functional theory calculations. These results proved that our new tight-binding quantum chemical molecular dynamics method with first-principles parameterization is an effective tool to clarify the chemical reaction dynamics at reaction temperatures.

  7. Lattice-dynamical calculations for tetracene and pentacene

    NASA Astrophysics Data System (ADS)

    Filippini, Giuseppe; Gramaccioli, Carlo Maria

    1984-01-01

    Lattice-dynamical, calculations for evidently non-rigid molecules of aromatic hydrocarbons have been carried out on tetracene and pentacene. In these substances, "out-of plane" vibrations mix extensively with lattice vibrations, and significant differences can be noted between results from a "rigid-body" and a "non-rigid" treatment. For tetracene crystals, whose Raman spectral data are given in the literature, the agreement with experiment is satisfactory. This confirms the validity of such procedures for interpreting and/or predicting spectroscopic behaviour, starting from empirical atom—atom potentials and valence force fields.

  8. Exact mapping between different dynamics of isotropically trapped quantum gases

    NASA Astrophysics Data System (ADS)

    Wamba, Etienne; Pelster, Axel; Anglin, James R.

    2016-05-01

    Experiments on trapped quantum gases can probe challenging regimes of quantum many-body dynamics, where strong interactions or non-equilibrium states prevent exact theoretical treatment. In this talk, we present a class of exact mappings between all the observables of different experiments, under the experimentally attainable conditions that the gas particles interact via a homogeneously scaling two-body potential which is in general time-dependent, and are confined in an isotropic harmonic trap. We express our result through an identity relating second-quantized field operators in the Heisenberg picture of quantum mechanics which makes it general. It applies to arbitrary measurements on possibly multi-component Bose or Fermi gases in arbitrary initial quantum states, no matter how highly excited or far from equilibrium. We use an example to show how the results of two different and currently feasible experiments can be mapped onto each other by our spacetime transformation. DAMOP sorting category: 6.11 Nonlinear dynamics and out-of-equilibrium trapped gases EW acknowledge the financial support from the Alexander von Humboldt foundation.

  9. Dynamical quantum Hall effect in the parameter space

    PubMed Central

    Gritsev, V.; Polkovnikov, A.

    2012-01-01

    Geometric phases in quantum mechanics play an extraordinary role in broadening our understanding of fundamental significance of geometry in nature. One of the best known examples is the Berry phase [M.V. Berry (1984), Proc. Royal. Soc. London A, 392:45], which naturally emerges in quantum adiabatic evolution. So far the applicability and measurements of the Berry phase were mostly limited to systems of weakly interacting quasi-particles, where interference experiments are feasible. Here we show how one can go beyond this limitation and observe the Berry curvature, and hence the Berry phase, in generic systems as a nonadiabatic response of physical observables to the rate of change of an external parameter. These results can be interpreted as a dynamical quantum Hall effect in a parameter space. The conventional quantum Hall effect is a particular example of the general relation if one views the electric field as a rate of change of the vector potential. We illustrate our findings by analyzing the response of interacting spin chains to a rotating magnetic field. We observe the quantization of this response, which we term the rotational quantum Hall effect. PMID:22493228

  10. Studies on the Conformational Landscape of Tert-Butyl Acetate Using Microwave Spectroscopy and Quantum Chemical Calculations

    NASA Astrophysics Data System (ADS)

    Zhao, YueYue; Mouhib, Halima; Li, Guohua; Stahl, Wolfgang; Kleiner, Isabelle

    2014-06-01

    The tert-Butyl acetate molecule was studied using a combination of quantum chemical calculations and molecular beam Fourier transform microwave spectroscopy in the 9 to 14 GHz range. Due to its rather rigid frame, the molecule possesses only two different conformers: one of Cs and one of C1 symmetry. According to ab initio calculations, the Cs conformer is 46 kJ/mol lower in energy and is the one observed in the supersonic jet. We report on the structure and dynamics of the most abundant conformer of tert-butyl acetate, with accurate rotational and centrifugal distortion constants. Additionally, the barrier to internal rotation of the acetyl methyl group was determined. Splittings due to the internal rotation of the methyl group of up to 1.3 GHz were observed in the spectrum. Using the programs XIAM and BELGI-Cs, we determine the barrier height to be about 113 cm-1 and compare the molecular parameters obtained from these two codes. Additionally, the experimental rotational constants were used to validate numerous quantum chemical calculations. This study is part of a larger project which aims at determining the lowest energy conformers of organic esters and ketones which are of interest for flavor or perfume synthetic applications Project partly supported by the PHC PROCOPE 25059YB.

  11. Rapid cooling to quantum degeneracy in dynamically shaped atom traps

    NASA Astrophysics Data System (ADS)

    Roy, Richard; Green, Alaina; Bowler, Ryan; Gupta, Subhadeep

    2016-04-01

    We report on a general method for the rapid production of quantum degenerate gases. Using 174Yb, we achieve an experimental cycle time as low as 1.6-1.8 s for the production of Bose-Einstein condensates (BECs) of (0.5 -1 ) ×105 atoms. While laser cooling to 30 μ K proceeds in a standard way, evaporative cooling is highly optimized by performing it in an optical trap that is dynamically shaped by utilizing the time-averaged potential of a single laser beam moving rapidly in one dimension. We also produce large (>106 ) atom number BECs and successfully model the evaporation dynamics over more than three orders of magnitude in phase space density. Our method provides a simple and general approach to solving the problem of long production times of quantum degenerate gases.

  12. On the irreversible dynamics emerging from quantum resonances

    NASA Astrophysics Data System (ADS)

    Könenberg, M.; Merkli, M.

    2016-03-01

    We consider the dynamics of quantum systems which possess stationary states as well as slowly decaying, metastable states arising from the perturbation of bound states. We give a decomposition of the propagator into a sum of a stationary part, one exponentially decaying in time and a polynomially decaying remainder. The exponential decay rates and the directions of decay in Hilbert space are determined, respectively, by complex resonance energies and by projections onto resonance states. Our approach is based on an elementary application of the Feshbach map. It is applicable to open quantum systems and to situations where spectral deformation theory fails. We derive a detailed description of the dynamics of the spin-boson model at arbitrary coupling strength.

  13. Quench dynamics in long-range interacting quantum systems

    NASA Astrophysics Data System (ADS)

    Gong, Zhexuan

    2016-05-01

    A distinctive feature of atomic, molecular, and optical systems is that interactions between particles are often long-ranged. Control techniques from quantum optics often allow one to tune the pattern of these long-range interactions, creating an entirely new degree of freedom, absent in typical condensed matter systems. These tunable long-range interactions can result in very different far-from-equilibrium dynamics compared to systems with only short-range interactions. In the first half of the talk, I will describe how very general types of long-range interactions can qualitatively change the entanglement and correlation growth shortly after a quantum quench. In the second half of the talk I will show that, at longer times, long-range interactions can lead to exotic quasi-stationary states and dynamical phase transitions. These theoretical ideas have been explored in recent trapped-ion experiments, and connections to these experiments will be emphasized in both parts of the talk.

  14. Extended space expectation values in quantum dynamical system evolutions

    SciTech Connect

    Demiralp, Metin

    2014-10-06

    The time variant power series expansion for the expectation value of a given quantum dynamical operator is well-known and well-investigated issue in quantum dynamics. However, depending on the operator and Hamiltonian singularities this expansion either may not exist or may not converge for all time instances except the beginning of the evolution. This work focuses on this issue and seeks certain cures for the negativities. We work in the extended space obtained by adding all images of the initial wave function under the system Hamiltonian’s positive integer powers. This requires the introduction of certain appropriately defined weight operators. The resulting better convergence in the temporal power series urges us to call the new defined entities “extended space expectation values” even though they are constructed over certain weight operators and are somehow pseudo expectation values.

  15. Dynamical decoupling leads to improved scaling in noisy quantum metrology

    NASA Astrophysics Data System (ADS)

    Sekatski, Pavel; Skotiniotis, Michalis; Dür, Wolfgang

    2016-07-01

    We consider the usage of dynamical decoupling in quantum metrology, where the joint evolution of system plus environment is described by a Hamiltonian. We show that by ultra-fast unitary control operations acting locally only on system qubits, noise can be eliminated while the desired evolution is only reduced by at most a constant factor, leading to Heisenberg scaling. We identify all kinds of noise where such an approach is applicable. Only noise that is generated by the Hamiltonian to be estimated itself cannot be altered. However, even for such parallel noise, one can achieve an improved scaling as compared to the standard quantum limit for any local noise by means of symmetrization. Our results are also applicable in other schemes based on dynamical decoupling, e.g. the generation of high-fidelity entangling gates.

  16. Ab initio no core calculations of light nuclei and preludes to Hamiltonian quantum field theory

    SciTech Connect

    Vary, J. P.; Maris, P.; Honkanen, H.; Li, J.; Shirokov, A. M.; Brodsky, S. J.; Harindranath, A.

    2009-12-17

    Recent advances in ab initio quantum many-body methods and growth in computer power now enable highly precise calculations of nuclear structure. The precision has attained a level sufficient to make clear statements on the nature of 3-body forces in nuclear physics. Total binding energies, spin-dependent structure effects, and electroweak properties of light nuclei play major roles in pinpointing properties of the underlying strong interaction. Eventually, we anticipate a theory bridge with immense predictive power from QCD through nuclear forces to nuclear structure and nuclear reactions. Light front Hamiltonian quantum field theory offers an attractive pathway and we outline key elements.

  17. Ab initio no core calculations of light nuclei and preludes to Hamiltonian quantum field theory

    SciTech Connect

    Vary, J.P.; Maris, P.; Shirokov, A.M.; Honkanen, H.; li, J.; Brodsky, S.J.; Harindranath, A.; Teramond, G.F.de; /Costa Rica U.

    2009-08-03

    Recent advances in ab initio quantum many-body methods and growth in computer power now enable highly precise calculations of nuclear structure. The precision has attained a level sufficient to make clear statements on the nature of 3-body forces in nuclear physics. Total binding energies, spin-dependent structure effects, and electroweak properties of light nuclei play major roles in pinpointing properties of the underlying strong interaction. Eventually,we anticipate a theory bridge with immense predictive power from QCD through nuclear forces to nuclear structure and nuclear reactions. Light front Hamiltonian quantum field theory offers an attractive pathway and we outline key elements.

  18. Systematic study of finite-size effects in quantum Monte Carlo calculations of real metallic systems

    SciTech Connect

    Azadi, Sam Foulkes, W. M. C.

    2015-09-14

    We present a systematic and comprehensive study of finite-size effects in diffusion quantum Monte Carlo calculations of metals. Several previously introduced schemes for correcting finite-size errors are compared for accuracy and efficiency, and practical improvements are introduced. In particular, we test a simple but efficient method of finite-size correction based on an accurate combination of twist averaging and density functional theory. Our diffusion quantum Monte Carlo results for lithium and aluminum, as examples of metallic systems, demonstrate excellent agreement between all of the approaches considered.

  19. Quantum Chemical Calculations of Amide-15N Chemical Shift Anisotropy Tensors for a Membrane-Bound Cytochrome b5

    PubMed Central

    Pandey, Manoj Kumar; Ramamoorthy, Ayyalusamy

    2013-01-01

    There is considerable interest in determining amide-15N chemical shift anisotropy (CSA) tensors from biomolecules and understanding their variation for structural and dynamics studies using solution and solid-state NMR spectroscopy and also by quantum chemical calculations. Due to the difficulties associated with the measurement of CSA tensors from membrane proteins, NMR-based structural studies heavily relied on the CSA tensors determined from model systems, typically single crystals of model peptides. In the present study, the principal components of backbone amide-15N CSA tensor have been determined using density functional theory for a 16.7-kDa membrane-bound paramagnetic heme containing protein, cytochrome b5 (cytb5). All the calculations were performed by taking residues within 5Å distance from the backbone amide-15N nucleus of interest. The calculated amide-15N CSA spans agree less well with our solution NMR data determined for an effective internuclear distance rN-H = 1.023 Å and a constant angle β = 18° that the least shielded component (δ11) makes with the N-H bond. The variation of amide-15N CSA span obtained using quantum chemical calculations is found to be smaller than that obtained from solution NMR measurements, whereas the trends of the variations are found to be in close agreement. We believe that the results reported in this study will be useful in studying the structure and dynamics of membrane proteins and heme-containing proteins, and also membrane-bound protein-protein complexes such as cytochromes-b5-P450. PMID:23268659

  20. Generalized Kraus operators and generators of quantum dynamical semigroups

    NASA Astrophysics Data System (ADS)

    Alazzawi, Sabina; Baumgartner, Bernhard

    2015-09-01

    Quantum dynamical semigroups play an important role in the description of physical processes such as diffusion, radiative decay or other non-equilibrium events. Taking strongly continuous and trace preserving semigroups into consideration, we show that, under a special criterion, the generator of such a group admits a certain generalized standard form, thereby shedding new light on known approaches in this direction. Furthermore, we illustrate our analysis in concrete examples.

  1. Non-relativistic Gravity in Entropic Quantum Dynamics

    SciTech Connect

    Johnson, David T.; Caticha, Ariel

    2011-03-14

    Symmetries and transformations are explored in the framework of entropic quantum dynamics. This discussion leads to two conditions that are required for any transformation to qualify as a symmetry. The heart of this work lies in the application of these conditions to the extended Galilean transformation, which admits features of both special and general relativity. The effective gravitational potential representative of the strong equivalence principle arises naturally.

  2. Quantum simulations of nonlinear resonance and torsional dynamics

    NASA Astrophysics Data System (ADS)

    Collins, Michael A.; Schranz, Harold W.

    1994-02-01

    A simple model of the vibrational dynamics of ABBA type sequentially bonded tetra-atomic molecules is investigated by quantum mechanical methods. The model Hamiltonian excludes bond stretching and asymmetric bending but includes the kinematic coupling between the torsional motion and symmetric bond bending which results in nonlinear resonances. The effect of this coupling on energy levels and the timescale of intramolecular energy transfer is evaluated and discussed in terms of both resonant and nonresonant effects.

  3. Quantum control and long-range quantum correlations in dynamical Casimir arrays

    NASA Astrophysics Data System (ADS)

    Stassi, Roberto; De Liberato, Simone; Garziano, Luigi; Spagnolo, Bernardo; Savasta, Salvatore

    2015-07-01

    The recent observation of the dynamical Casimir effect in a modulated superconducting waveguide, culminating thirty years of worldwide research, empowered the quantum technology community with a tool to create entangled photons on chip. In this work we show how, going beyond the single waveguide paradigm using a scalable array, it is possible to create multipartite nonclassical states, with the possibility to control the long-range quantum correlations of the emitted photons. In particular, our finite-temperature theory shows how maximally entangled NOON states can be engineered in a realistic setup. The results presented here open the way to new kinds of quantum fluids of light, arising from modulated vacuum fluctuations in linear systems.

  4. Phase-ordering dynamics in itinerant quantum ferromagnets

    NASA Astrophysics Data System (ADS)

    Saha, R.; Belitz, D.; Kirkpatrick, T. R.

    2007-03-01

    Phase ordering following a rapid quench from the disordered phase to the ordered phase occurs via growth of domains that arise from spontaneous fluctuations. The linear size L of these domains grow as a power law function of time for late times: L(t) t^1/z, with z a dynamical exponent[1]. Until now this description of phase ordering dynamics has been applied to classical systems only. We apply this theory to describe domain growth in both clean and dirty itinerant quantum ferromagnets. The fluctuation effects that invalidate Hertz's theory of the quantum phase transition[2] also affect the phase ordering. For a quench into the ordered phase a transient regime appears, where the dynamical exponent differs from the classical case, and for asymptotically long times the prefactor of the growth law has an anomalous magnetization dependence[3]. A quench to the quantum critical point results in a growth law which is not a power-law function of time.[1] A.J. Bray, Adv. in Phys. 43, 357 (1994). [2] D. Belitz, T.R. Kirkpatrick, and T. Vojta, Rev. Mod. Phys. 77, 579 (2005). [3] D. Belitz, T. R. Kirkpatrick, and Ronojoy Saha, cond-mat/0610650.

  5. Spinon dynamics in quantum integrable antiferromagnets

    NASA Astrophysics Data System (ADS)

    Vlijm, R.; Caux, J.-S.

    2016-05-01

    The excitations of the Heisenberg antiferromagnetic spin chain in zero field are known as spinons. As pairwise-created fractionalized excitations, spinons are important in the understanding of inelastic neutron scattering experiments in (quasi-)one-dimensional materials. In the present paper, we consider the real space-time dynamics of spinons originating from a local spin flip on the antiferromagnetic ground state of the (an)isotropic Heisenberg spin-1/2 model and the Babujan-Takhtajan spin-1 model. By utilizing algebraic Bethe ansatz methods at finite system size to compute the expectation value of the local magnetization and spin-spin correlations, spinons are visualized as propagating domain walls in the antiferromagnetic spin ordering with anisotropy dependent behavior. The spin-spin correlation after the spin flip displays a light cone, satisfying the Lieb-Robinson bound for the propagation of correlations at the spinon velocity.

  6. Dynamics of quantum turbulence of different spectra

    PubMed Central

    Walmsley, Paul; Zmeev, Dmitry; Pakpour, Fatemeh; Golov, Andrei

    2014-01-01

    Turbulence in a superfluid in the zero-temperature limit consists of a dynamic tangle of quantized vortex filaments. Different types of turbulence are possible depending on the level of correlations in the orientation of vortex lines. We provide an overview of turbulence in superfluid 4He with a particular focus on recent experiments probing the decay of turbulence in the zero-temperature regime below 0.5 K. We describe extensive measurements of the vortex line density during the free decay of different types of turbulence: ultraquantum and quasiclassical turbulence in both stationary and rotating containers. The observed decays and the effective dissipation as a function of temperature are compared with theoretical models and numerical simulations. PMID:24704876

  7. Criteria for the accuracy of small polaron quantum master equation in simulating excitation energy transfer dynamics

    SciTech Connect

    Chang, Hung-Tzu; Cheng, Yuan-Chung; Zhang, Pan-Pan

    2013-12-14

    The small polaron quantum master equation (SPQME) proposed by Jang et al. [J. Chem. Phys. 129, 101104 (2008)] is a promising approach to describe coherent excitation energy transfer dynamics in complex molecular systems. To determine the applicable regime of the SPQME approach, we perform a comprehensive investigation of its accuracy by comparing its simulated population dynamics with numerically exact quasi-adiabatic path integral calculations. We demonstrate that the SPQME method yields accurate dynamics in a wide parameter range. Furthermore, our results show that the accuracy of polaron theory depends strongly upon the degree of exciton delocalization and timescale of polaron formation. Finally, we propose a simple criterion to assess the applicability of the SPQME theory that ensures the reliability of practical simulations of energy transfer dynamics with SPQME in light-harvesting systems.

  8. Multi-group dynamic quantum secret sharing with single photons

    NASA Astrophysics Data System (ADS)

    Liu, Hongwei; Ma, Haiqiang; Wei, Kejin; Yang, Xiuqing; Qu, Wenxiu; Dou, Tianqi; Chen, Yitian; Li, Ruixue; Zhu, Wu

    2016-07-01

    In this letter, we propose a novel scheme for the realization of single-photon dynamic quantum secret sharing between a boss and three dynamic agent groups. In our system, the boss can not only choose one of these three groups to share the secret with, but also can share two sets of independent keys with two groups without redistribution. Furthermore, the security of communication is enhanced by using a control mode. Compared with previous schemes, our scheme is more flexible and will contribute to a practical application.

  9. Regular and chaotic quantum dynamics in atom-diatom reactive collisions

    SciTech Connect

    Gevorkyan, A. S.; Nyman, G.

    2008-05-15

    A new microirreversible 3D theory of quantum multichannel scattering in the three-body system is developed. The quantum approach is constructed on the generating trajectory tubes which allow taking into account influence of classical nonintegrability of the dynamical quantum system. When the volume of classical chaos in phase space is larger than the quantum cell in the corresponding quantum system, quantum chaos is generated. The probability of quantum transitions is constructed for this case. The collinear collision of the Li + (FH) {sup {yields}}(LiF) + H system is used for numerical illustration of a system generating quantum (wave) chaos.

  10. Nonlinear damping calculation in cylindrical gear dynamic modeling

    NASA Astrophysics Data System (ADS)

    Guilbault, Raynald; Lalonde, Sébastien; Thomas, Marc

    2012-04-01

    The nonlinear dynamic problem posed by cylindrical gear systems has been extensively covered in the literature. Nonetheless, a significant proportion of the mechanisms involved in damping generation remains to be investigated and described. The main objective of this study is to contribute to this task. Overall, damping is assumed to consist of three sources: surrounding element contribution, hysteresis of the teeth, and oil squeeze damping. The first two contributions are considered to be commensurate with the supported load; for its part however, squeeze damping is formulated using expressions developed from the Reynolds equation. A lubricated impact analysis between the teeth is introduced in this study for the minimum film thickness calculation during contact losses. The dynamic transmission error (DTE) obtained from the final model showed close agreement with experimental measurements available in the literature. The nonlinear damping ratio calculated at different mesh frequencies and torque amplitudes presented average values between 5.3 percent and 8 percent, which is comparable to the constant 8 percent ratio used in published numerical simulations of an equivalent gear pair. A close analysis of the oil squeeze damping evidenced the inverse relationship between this damping effect and the applied load.

  11. Trading drift and fluctuations in entropic dynamics: quantum dynamics as an emergent universality class

    NASA Astrophysics Data System (ADS)

    Bartolomeo, Daniel; Caticha, Ariel

    2016-03-01

    Entropic Dynamics (ED) is a framework that allows the formulation of dynamical theories as an application of entropic methods of inference. In the generic application of ED to derive the Schrödinger equation for N particles the dynamics is a non-dissipative diffusion in which the system follows a “Brownian” trajectory with fluctuations superposed on a smooth drift. We show that there is a family of ED models that differ at the “microscopic” or sub-quantum level in that one can enhance or suppress the fluctuations relative to the drift. Nevertheless, members of this family belong to the same universality class in that they all lead to the same emergent Schrödinger behavior at the “macroscopic” or quantum level. The model in which fluctuations are totally suppressed is of particular interest: the system evolves along the smooth lines of probability flow. Thus ED includes the Bohmian or causal form of quantum mechanics as a special limiting case. We briefly explore a different universality class - a nondissipative dynamics with microscopic fluctuations but no quantum potential. The Bohmian limit of these hybrid models is equivalent to classical mechanics. Finally we show that the Heisenberg uncertainty relation is unaffected either by enhancing or suppressing microscopic fluctuations or by switching off the quantum potential.

  12. An Experiment on the Limits of Quantum Electro-dynamics

    DOE R&D Accomplishments Database

    Barber, W. C.; Richter, B.; Panofsky, W. K. H.; O'Neill, G. K.; Gittelman, B.

    1959-06-01

    The limitations of previously performed or suggested electrodynamic cutoff experiments are reviewed, and an electron-electron scattering experiment to be performed with storage rings to investigate further the limits of the validity of quantum electrodynamics is described. The foreseen experimental problems are discussed, and the results of the associated calculations are given. The parameters and status of the equipment are summarized. (D.C.W.)

  13. Excitons in a photosynthetic light-harvesting system: A combined molecular dynamics, quantum chemistry, and polaron model study

    NASA Astrophysics Data System (ADS)

    Damjanović, Ana; Kosztin, Ioan; Kleinekathöfer, Ulrich; Schulten, Klaus

    2002-03-01

    The dynamics of pigment-pigment and pigment-protein interactions in light-harvesting complexes is studied with an approach that combines molecular dynamics simulations with quantum chemistry calculations and a polaron model analysis. The molecular dynamics simulation of light-harvesting (LH) complexes was performed on an 87 055 atom system comprised of a LH-II complex of Rhodospirillum molischianum embedded in a lipid bilayer and surrounded with appropriate water layers. For each of the 16 B850 bacteriochlorophylls (BChls), we performed 400 ab initio quantum chemistry calculations on geometries that emerged from the molecular dynamical simulations, determining the fluctuations of pigment excitation energies as a function of time. From the results of these calculations we construct a time-dependent Hamiltonian of the B850 exciton system from which we determine within linear response theory the absorption spectrum. Finally, a polaron model is introduced to describe both the excitonic and coupled phonon degrees of freedom by quantum mechanics. The exciton-phonon coupling that enters into the polaron model, and the corresponding phonon spectral function, are derived from the molecular dynamics and quantum chemistry simulations. The model predicts that excitons in the B850 BChl ring are delocalized over five pigments at room temperature. Also, the polaron model permits the calculation of the absorption and circular dichroism spectra of the B850 excitons from the sole knowledge of the autocorrelation function of the excitation energies of individual BChls, which is readily available from the combined molecular dynamics and quantum chemistry simulations. The obtained results are found to be in good agreement with the experimentally measured absorption and circular dichroism spectra.

  14. Electronic and quantum dynamical insight into the ultrafast proton transfer of 1-hydroxy-2-acetonaphthone

    SciTech Connect

    Ortiz-Sanchez, Juan Manuel; Gelabert, Ricard; Moreno, Miquel; Lluch, Jose M.

    2007-08-28

    The ultrafast proton-transfer dynamics of 1-hydroxy-2-acetonaphthone has been theoretically analyzed in the ground and first singlet excited electronic states by density functional theory calculations and quantum dynamics. The potential energies obtained in the ground electronic state reveal that the proton-transfer process does not lead to a stable keto tautomer unless the transfer of the hydrogen from the enol form is accompanied by an internal rotation of the newly formed O-H bond. Calculations in the first singlet excited electronic state point to a very low barrier for the formation of the keto tautomer. The analysis of the calculated frequencies of the two tautomers in the excited state unveils a coupling of the skeletal motions (low frequency modes) with the proton-transfer process, as it has been stated from time-resolved experiments. The electronic energies obtained by the time-dependent density functional theory formalism have been fitted to a monodimensional potential energy surface in order to perform an exact quantum dynamics study of the process. Our results show that the proton-transfer process is completed within 25.5 fs, in remarkable good agreement with experiments.

  15. Quantum-classical Liouville dynamics of proton and deuteron transfer rates in a solvated hydrogen-bonded complex

    NASA Astrophysics Data System (ADS)

    Hanna, Gabriel; Kapral, Raymond

    2008-04-01

    Proton and deuteron transfer reactions in a hydrogen-bonded complex dissolved in a polar solution are studied using quantum-classical Liouville dynamics. Reactive-flux correlation functions that involve quantum-classical Liouville dynamics for species operators and quantum equilibrium sampling are used to calculate the rate constants. Adiabatic and nonadiabatic reaction rates are computed, compared, and analyzed. Large variations of the kinetic isotope effect (KIE) for this reaction have been observed in the literature, which depend on the nature of the approximate calculation used to estimate the proton and deuteron transfer rates. Our estimate of the KIE lies at the low end of the range of previously observed values, suggesting a rather small KIE for this reaction.

  16. Quantum-gravity induced Lorentz violation and dynamical mass generation

    SciTech Connect

    Mavromatos, Nick E.

    2011-01-15

    In the eprint by Jean Alexandre [arXiv:1009.5834], a minimal extension of (3+1)-dimensional quantum electrodynamics has been proposed, which includes Lorentz violation (LV) in the form of higher-(spatial)-derivative isotropic terms in the gauge sector, suppressed by a mass scale M. The model can lead to dynamical mass generation for charged fermions. In this article, I elaborate further on this idea and I attempt to connect it to specific quantum-gravity models, inspired from string/brane theory. Specifically, in the first part of the article, I comment briefly on the gauge dependence of the dynamical mass generation in the approximations of J. Alexandre [arXiv:1009.5834.], and I propose a possible avenue for obtaining the true gauge-parameter-independent value of the mass by means of pinch technique argumentations. In the second part of the work, I embed the LV QED model into multibrane world scenarios with a view to provide a geometrical way of enhancing the dynamical mass to phenomenologically realistic values by means of bulk warp metric factors, in an (inverse) Randall-Sundrum hierarchy. Finally, in the third part of this paper, I demonstrate that such Lorentz-violating QED models may represent parts of a low-energy effective action (of Finsler-Born-Infeld type) of open strings propagating in quantum D0-particle stochastic space-time foam backgrounds, which are viewed as consistent quantum-gravity configurations. To capture correctly the quantum-fluctuating nature of the foam background, I replace the D0-recoil-velocity parts of this action by appropriate gradient operators in three-space, keeping the photon field part intact. This is consistent with the summation over world-sheet genera in the first-quantized string approach. I identify a class of quantum orderings which leads to the LV QED action of J. Alexandre, arXiv:1009.5834. In this way I argue, following the logic in that work, that the D-foam can lead to dynamically generated masses for charged

  17. Self-consistent calculations of optical properties of type I and type II quantum heterostructures

    NASA Astrophysics Data System (ADS)

    Shuvayev, Vladimir A.

    In this Thesis the self-consistent computational methods are applied to the study of the optical properties of semiconductor nanostructures with one- and two-dimensional quantum confinements. At first, the self-consistent Schrodinger-Poisson system of equations is applied to the cylindrical core-shell structure with type II band alignment without direct Coulomb interaction between carriers. The electron and hole states and confining potential are obtained from a numerical solution of this system. The photoluminescence kinetics is theoretically analyzed, with the nanostructure size dispersion taken into account. The results are applied to the radiative recombination in the system of ZnTe/ZnSe stacked quantum dots. A good agreement with both continuous wave and time-resolved experimental observations is found. It is shown that size distribution results in the photoluminescence decay that has essentially non-exponential behavior even at the tail of the decay where the carrier lifetime is almost the same due to slowly changing overlap of the electron and hole wavefunctions. Also, a model situation applicable to colloidal core-shell nanowires is investigated and discussed. With respect to the excitons in type I quantum wells, a new computationally efficient and flexible approach of calculating the characteristics of excitons, based on a self-consistent variational treatment of the electron-hole Coulomb interaction, is developed. In this approach, a system of self-consistent equations describing the motion of an electron-hole pair is derived. The motion in the growth direction of the quantum well is separated from the in-plane motion, but each of them occurs in modified potentials found self-consistently. This approach is applied to a shallow quantum well with the delta-potential profile, for which analytical expressions for the exciton binding energy and the ground state eigenfunctions are obtained, and to the quantum well with the square potential profile with several

  18. Six-dimensional quantum dynamics study for the dissociative adsorption of DCl on Au(111) surface

    SciTech Connect

    Liu, Tianhui; Fu, Bina E-mail: zhangdh@dicp.ac.cn; Zhang, Dong H. E-mail: zhangdh@dicp.ac.cn

    2014-04-14

    We carried out six-dimensional quantum dynamics calculations for the dissociative adsorption of deuterium chloride (DCl) on Au(111) surface using the initial state-selected time-dependent wave packet approach. The four-dimensional dissociation probabilities are also obtained with the center of mass of DCl fixed at various sites. These calculations were all performed based on an accurate potential energy surface recently constructed by neural network fitting to density function theory energy points. The origin of the extremely small dissociation probability for DCl/HCl (v = 0, j = 0) fixed at the top site compared to other fixed sites is elucidated in this study. The influence of vibrational excitation and rotational orientation of DCl on the reactivity was investigated by calculating six-dimensional dissociation probabilities. The vibrational excitation of DCl enhances the reactivity substantially and the helicopter orientation yields higher dissociation probability than the cartwheel orientation. The site-averaged dissociation probability over 25 fixed sites obtained from four-dimensional quantum dynamics calculations can accurately reproduce the six-dimensional dissociation probability.

  19. Dynamics and statistics of unstable quantum states

    NASA Astrophysics Data System (ADS)

    Sokolov, V. V.; Zelevinsky, V. G.

    1989-11-01

    The statistical theory of spectra formulated in terms of random matrices is extended to unstable states. The energies and widths of these states are treated as real and imaginary parts of complex eigenvalues for an effective non-hermitian hamiltonian. Eigenvalue statistics are investigated under simple assumptions. If the coupling through common decay channels is weak we obtain a Wigner distribution for the level spacings and a Porter-Thomas one for the widths, with the only exception for spacings less than widths where level repulsion fades out. Meanwhile in the complex energy plane the repulsion of eigenvalues is quadratic in accordance with the T-noninvariant character of decaying systems. In the opposite case of strong coupling with the continuum, k short-lived states are formed ( k is the number of open decay channels). These states accumulate almost the whole total width, the rest of the states becoming long-lived. Such a perestroika corresponds to separation of direct processes (a nuclear analogue of Dicke coherent superradiance). At small channel number, Ericson fluctuations of the cross sections are found to be suppressed. The one-channel case is considered in detail. The joint distribution of energies and widths is obtained. The average cross sections and density of unstable states are calculated.

  20. Nonadiabatic nuclear dynamics of the ammonia cation studied by surface hopping classical trajectory calculations

    SciTech Connect

    Belyaev, Andrey K.; Domcke, Wolfgang; Lasser, Caroline Trigila, Giulio

    2015-03-14

    The Landau–Zener (LZ) type classical-trajectory surface-hopping algorithm is applied to the nonadiabatic nuclear dynamics of the ammonia cation after photoionization of the ground-state neutral molecule to the excited states of the cation. The algorithm employs a recently proposed formula for nonadiabatic LZ transition probabilities derived from the adiabatic potential energy surfaces. The evolution of the populations of the ground state and the two lowest excited adiabatic states is calculated up to 200 fs. The results agree well with quantum simulations available for the first 100 fs based on the same potential energy surfaces. Three different time scales are detected for the nuclear dynamics: Ultrafast Jahn–Teller dynamics between the excited states on a 5 fs time scale; fast transitions between the excited state and the ground state within a time scale of 20 fs; and relatively slow partial conversion of a first-excited-state population to the ground state within a time scale of 100 fs. Beyond 100 fs, the adiabatic electronic populations are nearly constant due to a dynamic equilibrium between the three states. The ultrafast nonradiative decay of the excited-state populations provides a qualitative explanation of the experimental evidence that the ammonia cation is nonfluorescent.

  1. Nonadiabatic nuclear dynamics of the ammonia cation studied by surface hopping classical trajectory calculations.

    PubMed

    Belyaev, Andrey K; Domcke, Wolfgang; Lasser, Caroline; Trigila, Giulio

    2015-03-14

    The Landau-Zener (LZ) type classical-trajectory surface-hopping algorithm is applied to the nonadiabatic nuclear dynamics of the ammonia cation after photoionization of the ground-state neutral molecule to the excited states of the cation. The algorithm employs a recently proposed formula for nonadiabatic LZ transition probabilities derived from the adiabatic potential energy surfaces. The evolution of the populations of the ground state and the two lowest excited adiabatic states is calculated up to 200 fs. The results agree well with quantum simulations available for the first 100 fs based on the same potential energy surfaces. Three different time scales are detected for the nuclear dynamics: Ultrafast Jahn-Teller dynamics between the excited states on a 5 fs time scale; fast transitions between the excited state and the ground state within a time scale of 20 fs; and relatively slow partial conversion of a first-excited-state population to the ground state within a time scale of 100 fs. Beyond 100 fs, the adiabatic electronic populations are nearly constant due to a dynamic equilibrium between the three states. The ultrafast nonradiative decay of the excited-state populations provides a qualitative explanation of the experimental evidence that the ammonia cation is nonfluorescent. PMID:25770540

  2. Nonadiabatic nuclear dynamics of the ammonia cation studied by surface hopping classical trajectory calculations

    NASA Astrophysics Data System (ADS)

    Belyaev, Andrey K.; Domcke, Wolfgang; Lasser, Caroline; Trigila, Giulio

    2015-03-01

    The Landau-Zener (LZ) type classical-trajectory surface-hopping algorithm is applied to the nonadiabatic nuclear dynamics of the ammonia cation after photoionization of the ground-state neutral molecule to the excited states of the cation. The algorithm employs a recently proposed formula for nonadiabatic LZ transition probabilities derived from the adiabatic potential energy surfaces. The evolution of the populations of the ground state and the two lowest excited adiabatic states is calculated up to 200 fs. The results agree well with quantum simulations available for the first 100 fs based on the same potential energy surfaces. Three different time scales are detected for the nuclear dynamics: Ultrafast Jahn-Teller dynamics between the excited states on a 5 fs time scale; fast transitions between the excited state and the ground state within a time scale of 20 fs; and relatively slow partial conversion of a first-excited-state population to the ground state within a time scale of 100 fs. Beyond 100 fs, the adiabatic electronic populations are nearly constant due to a dynamic equilibrium between the three states. The ultrafast nonradiative decay of the excited-state populations provides a qualitative explanation of the experimental evidence that the ammonia cation is nonfluorescent.

  3. Quantum mechanical resonance calculations using an energy selected basis in hyperspherical coordinates

    NASA Astrophysics Data System (ADS)

    Montgomery, Jason

    2007-12-01

    Scattering resonances play a key role in many chemical processes, including unimolecular and bimolecular reactions and photodissociation. A significant theoretical emphasis over the past several decades has been placed on accurate resonance calculations for polyatomic systems. In spite of such efforts, a quantum treatment of molecular systems which exhibit a high density of states and strong coordinate coupling near dissociation remains a formidable task. The research described herein employs improved quantum mechanical methods to calculate a representation of nuclear motion, both bound and unbound, which is used subsequently to calculate accurate resonance energies and lifetimes for two triatomic systems: the neon trimer and ozone. Specifically, theory and results are given regarding the construction of an optimal, L2 eigenbasis using techniques such as the discrete variable representation, the energy selected basis (ESB) method, and iterative diagonalization methods. A new energy selection method is also developed and implemented for the neon trimer. Subsequent resonance calculations are described which make use of the artificial boundary inhomogeneity (ABI) method, adapted to work with the above mentioned ESB and hyperspherical coordinates. The ABI method is used to calculate a set of linearly independent wavefunctions (LIWs) at a given energy for the representation of the scattering wavefunction. Resonance parameters are obtained by imposing scattering boundary conditions on a linear combination of LIWs and solving for the S-matrix, S, its energy derivative, dS/dE, and the Smith lifetime matrix, Q. When available, comparisons are made with previously reported calculations.

  4. Towards inclusion of excited vibrational states in ultracold molecule-molecule quantum scattering calculations

    NASA Astrophysics Data System (ADS)

    Ticknor, Christopher; Kendrick, Brian

    2016-05-01

    We report progress towards including excited vibrational states in quantum scattering calculations of NaK-NaK at ultracold temperatures. We systematically use all pair potentials to build a complete 4 body potential energy surface. We study this 4-body potential and the asymptotic ro-vibrational 2-body basis. This allows for a more complete interaction as two molecules approach each other. We study where and how vibrationally excited states influence the asymptotic 2-body ro-vibrational scattering potentials. This work is an intermediate step in performing the complete scattering calculations as we develop tools to bring together the long range, ultracold 2-body scattering problem and the short range 4-body quantum chemistry problem.

  5. Artificial Bee Colony Optimization of Capping Potentials for Hybrid Quantum Mechanical/Molecular Mechanical Calculations.

    PubMed

    Schiffmann, Christoph; Sebastiani, Daniel

    2011-05-10

    We present an algorithmic extension of a numerical optimization scheme for analytic capping potentials for use in mixed quantum-classical (quantum mechanical/molecular mechanical, QM/MM) ab initio calculations. Our goal is to minimize bond-cleavage-induced perturbations in the electronic structure, measured by means of a suitable penalty functional. The optimization algorithm-a variant of the artificial bee colony (ABC) algorithm, which relies on swarm intelligence-couples deterministic (downhill gradient) and stochastic elements to avoid local minimum trapping. The ABC algorithm outperforms the conventional downhill gradient approach, if the penalty hypersurface exhibits wiggles that prevent a straight minimization pathway. We characterize the optimized capping potentials by computing NMR chemical shifts. This approach will increase the accuracy of QM/MM calculations of complex biomolecules. PMID:26610125

  6. Simulation of chemical isomerization reaction dynamics on a NMR quantum simulator.

    PubMed

    Lu, Dawei; Xu, Nanyang; Xu, Ruixue; Chen, Hongwei; Gong, Jiangbin; Peng, Xinhua; Du, Jiangfeng

    2011-07-01

    Quantum simulation can beat current classical computers with minimally a few tens of qubits. Here we report an experimental demonstration that a small nuclear-magnetic-resonance quantum simulator is already able to simulate the dynamics of a prototype laser-driven isomerization reaction using engineered quantum control pulses. The experimental results agree well with classical simulations. We conclude that the quantum simulation of chemical reaction dynamics not computable on current classical computers is feasible in the near future. PMID:21797586

  7. Gradient Symplectic Algorithms for Solving Quantum Dynamical Problems

    NASA Astrophysics Data System (ADS)

    Chin, Siu A.; Chen, C. R.; Auer, J.; Krotscheck, E.

    2002-03-01

    Recent advances[1] in factorizing the classical and quantum evolution operator to fourth order with purely positive coefficients have produce a new class of Monte Carlo[2,3] and quantum dynamical algorithms[4,5] that are at least two orders of magnitude better than existing algorithms of comparble order. This talk will focus on solving the Schrodinger equation in real and imaginary time for the extraction of dynamical information and for the determination of eigenvalue-function pairs from large 3-D grids. References: [1]S. A. Chin, ``Symplectic Integrators From Composite Operator Factorizations" Phys. Lett. A226, 344 (1997). [2]H. A. Forbert and S. A. Chin ``Fourth-order algorithms for solving the multivariable Langevin equation and the Kramers equation", Phys. Rev. E63, 016703 (2001). [3]H. A. Forbert and S. A. Chin, ``Fourth-order diffusion Monte Carlo algorithms for solving quantum many-body problems", Phys. Rev. B63, 144518 (2001). [4]S. A. Chin and C. R. Chen, ``Fourth order gradient symplectic integrator methods for solving the time-dependent Schrodinger equation", J. Chem. Phys. 114, 7338 (2001). [5]J. Auer, E. Krotscheck, and S. A. Chin, ``A fourth-order real-space algorithm for solving local Schrodinger equations", J. Chem. Phys. 115, 6841 (2001).

  8. An investigation of algebraic quantum dynamics for mesoscopic coupled electric circuits with mutual inductance

    NASA Astrophysics Data System (ADS)

    Pahlavani, H.; Kolur, E. Rahmanpour

    2016-08-01

    Based on the electrical charge discreteness, the Hamiltonian operator for the mutual inductance coupled quantum mesoscopic LC circuits has been found. The persistent current on two driven coupled mesoscopic electric pure L circuits (two quantum loops) has been obtained by using algebraic quantum dynamic approach. The influence of the mutual inductance on energy spectrum and quantum fluctuations of the charge and current for two coupled quantum electric mesoscopic LC circuits have been investigated.

  9. Ab Initio Calculations of Excited Carrier Dynamics in Gallium Nitride

    NASA Astrophysics Data System (ADS)

    Jhalani, Vatsal; Bernardi, Marco

    Bulk wurtzite GaN is the primary material for blue light-emission technology. The radiative processes in GaN are regulated by the dynamics of excited (or so-called ``hot'') carriers, through microscopic processes not yet completely understood. We present ab initio calculations of electron-phonon (e-ph) scattering rates for hot carriers in GaN. Our work combines density functional theory to compute the electronic states, and density functional perturbation theory to obtain the phonon dispersions and e-ph coupling matrix elements. These quantities are interpolated on fine Brillouin zone grids with maximally localized Wannier functions, to converge the e-ph scattering rates within 5 eV of the band edges. We resolve the contribution of the different phonon modes to the total scattering rate, and study the impact on the relaxation times of the long-range Fröhlich interaction due to the longitudinal-optical phonon modes.

  10. Dynamical coupled channel calculation of pion and omega meson production

    SciTech Connect

    Paris, Mark

    2009-01-01

    A dynamical coupled channel approach is used to study $\\pi$ and $\\omega$--meson production induced by pions and photons scattering from the proton. Six-channels are used to fit unpolarized and polarized scattering data including $\\pi N$, $\\eta N$, $\\pi\\Delta$, $\\sigma N$, $\\rho N$, $\\omega N$. Bare parameters in an effective hadronic Lagrangian are fixed in $\\chi^2$-fits to data from $\\pi N \\to \\pi N$, $\\gamma N \\to \\pi N$, $\\pi^- p \\to \\omega n$, and $\\gamma p \\to \\omega p$ reactions at center-of-mass energies from threshold to $E < 2.0$ GeV. The $T$ matrix determined in these fits is used to calculate the photon beam asymmetry for $\\omega$-meson production and the $\\omega N \\to \\omega N$ total cross section and scattering lengths.

  11. Beam dynamics calculations and particle tracking using massively parallel processors

    SciTech Connect

    Ryne, R.D.; Habib, S.

    1995-12-31

    During the past decade massively parallel processors (MPPs) have slowly gained acceptance within the scientific community. At present these machines typically contain a few hundred to one thousand off-the-shelf microprocessors and a total memory of up to 32 GBytes. The potential performance of these machines is illustrated by the fact that a month long job on a high end workstation might require only a few hours on an MPP. The acceptance of MPPs has been slow for a variety of reasons. For example, some algorithms are not easily parallelizable. Also, in the past these machines were difficult to program. But in recent years the development of Fortran-like languages such as CM Fortran and High Performance Fortran have made MPPs much easier to use. In the following we will describe how MPPs can be used for beam dynamics calculations and long term particle tracking.

  12. Flux-vector splitting for unsteady calculations on dynamic meshes

    NASA Technical Reports Server (NTRS)

    Anderson, W. Kyle; Thomas, James L.; Rumsey, Christopher L.

    1989-01-01

    The method of flux vector splitting used is that of Van Leer. The fluxes split in this manner have the advantage of being continuously differentiable at eigenvalue sign changes and this allows normal shocks to be captured with at most two interior zones, although in practice only one zone is usually observed. The fluxes as originally derived, however did not include the necessary terms appropriate for calculations on a dynamic mesh. The extension of the splitting to include these terms while retaining the advantages of the original splitting is the main purpose of this investigation. In addition, the use of multiple grids to reduce the computer time is investigated. A subiterative procedure to eliminate factorization and linearization error so that larger time steps can be used is also investigated.

  13. Automating the parallel processing of fluid and structural dynamics calculations

    NASA Technical Reports Server (NTRS)

    Arpasi, Dale J.; Cole, Gary L.

    1987-01-01

    The NASA Lewis Research Center is actively involved in the development of expert system technology to assist users in applying parallel processing to computational fluid and structural dynamic analysis. The goal of this effort is to eliminate the necessity for the physical scientist to become a computer scientist in order to effectively use the computer as a research tool. Programming and operating software utilities have previously been developed to solve systems of ordinary nonlinear differential equations on parallel scalar processors. Current efforts are aimed at extending these capabilties to systems of partial differential equations, that describe the complex behavior of fluids and structures within aerospace propulsion systems. This paper presents some important considerations in the redesign, in particular, the need for algorithms and software utilities that can automatically identify data flow patterns in the application program and partition and allocate calculations to the parallel processors. A library-oriented multiprocessing concept for integrating the hardware and software functions is described.

  14. Automating the parallel processing of fluid and structural dynamics calculations

    NASA Technical Reports Server (NTRS)

    Arpasi, Dale J.; Cole, Gary L.

    1987-01-01

    The NASA Lewis Research Center is actively involved in the development of expert system technology to assist users in applying parallel processing to computational fluid and structural dynamic analysis. The goal of this effort is to eliminate the necessity for the physical scientist to become a computer scientist in order to effectively use the computer as a research tool. Programming and operating software utilities have previously been developed to solve systems of ordinary nonlinear differential equations on parallel scalar processors. Current efforts are aimed at extending these capabilities to systems of partial differential equations, that describe the complex behavior of fluids and structures within aerospace propulsion systems. This paper presents some important considerations in the redesign, in particular, the need for algorithms and software utilities that can automatically identify data flow patterns in the application program and partition and allocate calculations to the parallel processors. A library-oriented multiprocessing concept for integrating the hardware and software functions is described.

  15. Magnetic fluctuations and dynamics in the vicinity of quantum spin liquids: Cluster dynamical mean-field study of the Kitaev model

    NASA Astrophysics Data System (ADS)

    Yoshitake, Junki; Nasu, Joji; Motome, Yukitoshi

    The quantum spin liquid, which does not show any long-range ordering down to the lowest temperature, has attracted broad interest as a new quantum state of matter. Since the ground state of the Kitaev model was shown to be a quantum spin liquid in two dimensions, there has been an explosion in both theoretical and experimental studies. Nevertheless, dynamical properties at finite temperatures remain a challenge, despite the relevance to analysis of recent experiments for Ir and Ru compounds. In this contribution, we address this problem by using the cluster dynamical mean-field approximation, which we newly develop on the basis of the Majorana fermion representation. Using the continuous-time quantum Monte Carlo method for the impurity solver, we calculate the magnetic susceptibility, dynamical spin structure factor, and relaxation time in the nuclear magnetic resonance. We find that these quantities show peculiar temperature dependences in the paramagnetic state when approaching the quantum spin liquid by decreasing temperature, which reflects the fractionalization of quantum spins. We will discuss the results while changing the anisotropy and sign (ferro/antiferro) of the exchange interactions, in comparison with experiments.

  16. Towards a dynamical approach to the calculation of the figure of merit of thermoelectric nanoscale devices.

    PubMed

    D'Agosta, Roberto

    2013-02-14

    Research on thermoelectrical energy conversion, the reuse of waste heat produced by some mechanical or chemical processes to generate electricity, has recently gained some momentum. The calculation of the electronic parameters entering the figure of merit of this energy conversion, and therefore the discovery of efficient materials, is usually performed starting from Landauer's approach to quantum transport coupled with Onsager's linear response theory. As it is well known, this approach suffers from certain serious drawbacks. Here, we discuss alternative dynamical methods that can go beyond the validity of Landauer's/Onsager's approach for electronic transport. They can be used to validate the predictions of Landauer's/Onsager's approach and to investigate systems for which this approach has been shown to be unsatisfactory. PMID:23212579

  17. Effect of carrier dynamics and temperature on two-state lasing in semiconductor quantum dot lasers

    SciTech Connect

    Korenev, V. V. Savelyev, A. V.; Zhukov, A. E.; Omelchenko, A. V.; Maximov, M. V.

    2013-10-15

    It is analytically shown that the both the charge carrier dynamics in quantum dots and their capture into the quantum dots from the matrix material have a significant effect on two-state lasing phenomenon in quantum dot lasers. In particular, the consideration of desynchronization in electron and hole capture into quantum dots allows one to describe the quenching of ground-state lasing observed at high injection currents both qualitatevely and quantitatively. At the same time, an analysis of the charge carrier dynamics in a single quantum dot allowed us to describe the temperature dependences of the emission power via the ground- and excited-state optical transitions of quantum dots.

  18. Structure-function studies of DNA damage using AB INITIO quantum mechanics and molecular dynamics simulation

    SciTech Connect

    Miller, J.; Miaskiewicz, K.; Osman, R.

    1993-12-01

    Studies of ring-saturated pyrimidine base lesions are used to illustrate an integrated modeling approach that combines quantum-chemical calculations with molecular dynamics simulation. Electronic-structure calculations on the lesions in Isolation reveal strong conformational preferences due to interactions between equatorial substituents to the pyrimidine ring. Large distortions of DNA should result when these interactions force the methyl group of thymine to assume an axial orientation, as is the case for thymine glycol but not for dihydrothymine. Molecular dynamics simulations of the dodecamer d(CGCGAATTCGCG){sub 2} with and without a ring-saturated thymine lesion at position T7 support this conclusion. Implications of these studies for recognition of thymine lesions by endonuclease III are also discussed.

  19. Quantum calculations of the carrier mobility: Methodology, Matthiessen's rule, and comparison with semi-classical approaches

    SciTech Connect

    Niquet, Yann-Michel Nguyen, Viet-Hung; Duchemin, Ivan; Nier, Olivier; Rideau, Denis

    2014-02-07

    We discuss carrier mobilities in the quantum Non-Equilibrium Green's Functions (NEGF) framework. We introduce a method for the extraction of the mobility that is free from contact resistance contamination and with minimal needs for ensemble averages. We focus on silicon thin films as an illustration, although the method can be applied to various materials such as semiconductor nanowires or carbon nanostructures. We then introduce a new paradigm for the definition of the partial mobility μ{sub M} associated with a given elastic scattering mechanism “M,” taking phonons (PH) as a reference (μ{sub M}{sup −1}=μ{sub PH+M}{sup −1}−μ{sub PH}{sup −1}). We argue that this definition makes better sense in a quantum transport framework as it is free from long range interference effects that can appear in purely ballistic calculations. As a matter of fact, these mobilities satisfy Matthiessen's rule for three mechanisms [e.g., surface roughness (SR), remote Coulomb scattering (RCS) and phonons] much better than the usual, single mechanism calculations. We also discuss the problems raised by the long range spatial correlations in the RCS disorder. Finally, we compare semi-classical Kubo-Greenwood (KG) and quantum NEGF calculations. We show that KG and NEGF are in reasonable agreement for phonon and RCS, yet not for SR. We discuss the reasons for these discrepancies.

  20. The anharmonic oscillator at a finite temperature. Comparison of quantum and classical stochastic calculations

    NASA Astrophysics Data System (ADS)

    Blanco, R.; Pesquera, L.; Santos, E.

    1987-08-01

    An oscillator with a small, but otherwise arbitrary, perturbing potential is considered immersed in a random cavity radiation. Classical (stochastic) calculations are done when the radiation has a Rayleigh-Jeans spectrum and a complete Planck spectrum (i.e., with zero point). These are compared with the results obtained by a quantum calculation. First, a comparison is made of stationary values, in particular, the energy. Then the emission and the absorption spectra are calculated, in particular, the absorption spectrum for an arbitrary incoming radiation. Finally, a detailed comparison is made of the absorption bands when the perturbing potential has the form λx2K (K=2,3,...). In all cases, it is explicitly shown that the quantum and the classical behavior agree in the limit of high temperatures. It is also shown that the classical system immersed in a radiation with complete Planck spectrum is much closer to the quantum system than the fully classical system (with a Rayleigh-Jeans spectrum).

  1. Towards a Theory of Metastability in Open Quantum Dynamics

    NASA Astrophysics Data System (ADS)

    Macieszczak, Katarzyna; GuÅ£ǎ, Mǎdǎlin; Lesanovsky, Igor; Garrahan, Juan P.

    2016-06-01

    By generalizing concepts from classical stochastic dynamics, we establish the basis for a theory of metastability in Markovian open quantum systems. Partial relaxation into long-lived metastable states—distinct from the asymptotic stationary state—is a manifestation of a separation of time scales due to a splitting in the spectrum of the generator of the dynamics. We show here how to exploit this spectral structure to obtain a low dimensional approximation to the dynamics in terms of motion in a manifold of metastable states constructed from the low-lying eigenmatrices of the generator. We argue that the metastable manifold is in general composed of disjoint states, noiseless subsystems, and decoherence-free subspaces.

  2. Towards a Theory of Metastability in Open Quantum Dynamics.

    PubMed

    Macieszczak, Katarzyna; Guţă, Mădălin; Lesanovsky, Igor; Garrahan, Juan P

    2016-06-17

    By generalizing concepts from classical stochastic dynamics, we establish the basis for a theory of metastability in Markovian open quantum systems. Partial relaxation into long-lived metastable states-distinct from the asymptotic stationary state-is a manifestation of a separation of time scales due to a splitting in the spectrum of the generator of the dynamics. We show here how to exploit this spectral structure to obtain a low dimensional approximation to the dynamics in terms of motion in a manifold of metastable states constructed from the low-lying eigenmatrices of the generator. We argue that the metastable manifold is in general composed of disjoint states, noiseless subsystems, and decoherence-free subspaces. PMID:27367368

  3. Multi-petaflop/s quantum and reactive molecular dynamics simulations

    NASA Astrophysics Data System (ADS)

    Nakano, Aiichiro

    We have developed a divide-conquer-recombine algorithmic framework for large quantum molecular dynamics (QMD) and reactive molecular dynamics (RMD) simulations. The algorithms have achieved parallel efficiency over 0.98 on 786,432 IBM Blue Gene/Q processors for 39.8 trillion electronic degrees-of-freedom QMD in the framework of density functional theory and 67.6 billion-atom RMD. We will discuss several applications including (1) 16,616-atom QMD simulation of rapid hydrogen production from water using metallic alloy nanoparticles, (2) 6,400-atom nonadiabatic QMD simulation of exciton dynamics for efficient solar cells, and (3) 112 million-atom RMD simulation of nanocarbon synthesis by high temperature oxidation of SiC nanoparticles.

  4. Self-consistent calculation of dephasing in quantum cascade structures within a density matrix method

    NASA Astrophysics Data System (ADS)

    Freeman, Will

    2016-05-01

    Dephasing in terahertz quantum cascade structures is studied within a density matrix formalism. We self-consistently calculate the pure dephasing time from the intrasubband interactions within the upper and lower lasing states. Interface roughness and ionized impurity scattering interactions are included in the calculation. Dephasing times are shown to be consistent with measured spontaneous emission spectra, and the lattice temperature dependence of the device output power is consistent with experiment. The importance of including multiple optical transitions when a lower miniband continuum is present and the resulting multi-longitudinal modes within the waveguide resonant cavity are also shown.

  5. Methods for calculating X-ray diffuse scattering from a crystalline medium with spheroidal quantum dots

    NASA Astrophysics Data System (ADS)

    Punegov, V. I.; Sivkov, D. V.

    2015-03-01

    Two independent approaches to calculate the angular distribution of X-ray diffusion scattering from a crystalline medium with spheroidal quantum dots (QDs) have been proposed. The first method is based on the analytical solution involving the multipole expansion of elastic strain fields beyond QDs. The second approach is based on calculations of atomic displacements near QDs by the Green's function method. An analysis of the diffuse scattering intensity distribution in the reciprocal space within these two approaches shows that both methods yield similar results for the chosen models of QD spatial distribution.

  6. Finite element basis for the expansion of radial wavefunction in quantum scattering calculations

    NASA Astrophysics Data System (ADS)

    Hwang, Woonglin; Sup Lee, Yoon; Park, Seung C.

    1991-11-01

    Radial wavefunctions in quantum scattering calculations are expanded in terms of two shape functions for each finite element. This approach is the R matrix version of Kohn's variational method and also directly applicable to S matrix in the log-derivative version. The linear algebra involved amounts to solving definite banded systems. In this basis set method, R matrix or log-derivative matrix is greatly simplified and the computational effort is linearly proportional to the number of radial basis functions, promising computational efficiencies for large scale calculations. Convergences for test vases are also reasonably rapid.

  7. Methods for calculating X-ray diffuse scattering from a crystalline medium with spheroidal quantum dots

    SciTech Connect

    Punegov, V. I. Sivkov, D. V.

    2015-03-15

    Two independent approaches to calculate the angular distribution of X-ray diffusion scattering from a crystalline medium with spheroidal quantum dots (QDs) have been proposed. The first method is based on the analytical solution involving the multipole expansion of elastic strain fields beyond QDs. The second approach is based on calculations of atomic displacements near QDs by the Green’s function method. An analysis of the diffuse scattering intensity distribution in the reciprocal space within these two approaches shows that both methods yield similar results for the chosen models of QD spatial distribution.

  8. Auxiliary-field quantum Monte Carlo calculations for systems with long-range repulsive interactions

    SciTech Connect

    Silvestrelli, P.L.; Baroni, S.; Car, R. Scuola Internazionale Superiore di Studi Avanzati , via Beirut 2/4, I-34014 Trieste Institut Romand de Recherche Numerique en Physique des Materiaux , PHB Ecublens, CH-1015 Lausanne )

    1993-08-23

    We report on the first successful attempt to apply the auxiliary-field quantum Monte Carlo technique to the calculation of ground-state properties of systems of many electrons interacting via a Coulomb potential. We have been able to substantially reduce the huge statistical fluctuations arising from the repulsive, long-range character of the interactions, which had so far hindered the application of this method to [ital realistic] Hamiltonians for atoms, molecules, and solids. Our technique is demonstrated with calculations of ground-state properties of the simplest molecular and solid-state systems, i.e., the H[sub 2] molecule and the homogeneous electron gas.

  9. Lagrangian dynamics for classical, Brownian, and quantum mechanical particles

    NASA Astrophysics Data System (ADS)

    Pavon, Michele

    1996-07-01

    In the framework of Nelson's stochastic mechanics [E. Nelson, Dynamical Theories of Brownian Motion (Princeton University, Princeton, 1967); F. Guerra, Phys. Rep. 77, 263 (1981); E. Nelson, Quantum Fluctuations (Princeton University, Princeton, 1985)] we seek to develop the particle counterpart of the hydrodynamic results of M. Pavon [J. Math. Phys. 36, 6774 (1995); Phys. Lett. A 209, 143 (1995)]. In particular, a first form of Hamilton's principle is established. We show that this variational principle leads to the correct equations of motion for the classical particle, the Brownian particle in thermodynamical equilibrium, and the quantum particle. In the latter case, the critical process q satisfies a stochastic Newton law. We then introduce the momentum process p, and show that the pair (q,p) satisfies canonical-like equations.

  10. Understanding quantum measurement from the solution of dynamical models

    NASA Astrophysics Data System (ADS)

    Allahverdyan, Armen E.; Balian, Roger; Nieuwenhuizen, Theo M.

    2013-04-01

    The quantum measurement problem, to wit, understanding why a unique outcome is obtained in each individual experiment, is currently tackled by solving models. After an introduction we review the many dynamical models proposed over the years for elucidating quantum measurements. The approaches range from standard quantum theory, relying for instance on quantum statistical mechanics or on decoherence, to quantum-classical methods, to consistent histories and to modifications of the theory. Next, a flexible and rather realistic quantum model is introduced, describing the measurement of the z-component of a spin through interaction with a magnetic memory simulated by a Curie-Weiss magnet, including N≫1 spins weakly coupled to a phonon bath. Initially prepared in a metastable paramagnetic state, it may transit to its up or down ferromagnetic state, triggered by its coupling with the tested spin, so that its magnetization acts as a pointer. A detailed solution of the dynamical equations is worked out, exhibiting several time scales. Conditions on the parameters of the model are found, which ensure that the process satisfies all the features of ideal measurements. Various imperfections of the measurement are discussed, as well as attempts of incompatible measurements. The first steps consist in the solution of the Hamiltonian dynamics for the spin-apparatus density matrix Dˆ(t). Its off-diagonal blocks in a basis selected by the spin-pointer coupling, rapidly decay owing to the many degrees of freedom of the pointer. Recurrences are ruled out either by some randomness of that coupling, or by the interaction with the bath. On a longer time scale, the trend towards equilibrium of the magnet produces a final state Dˆ(t) that involves correlations between the system and the indications of the pointer, thus ensuring registration. Although Dˆ(t) has the form expected for ideal measurements, it only describes a large set of runs. Individual runs are approached by analyzing

  11. Entangling polaritons via dynamical Casimir effect in circuit quantum electrodynamics

    NASA Astrophysics Data System (ADS)

    Rossatto, D. Z.; Felicetti, S.; Eneriz, H.; Rico, E.; Sanz, M.; Solano, E.

    2016-03-01

    We investigate theoretically how the dynamical Casimir effect can entangle quantum systems in different coupling regimes of circuit quantum electrodynamics, and show the robustness of such entanglement generation against dissipative effects, considering experimental parameters of current technology. We consider two qubit-resonator systems, which are coupled by a SQUID driven with an external magnetic field, and explore the entire range of coupling regimes between each qubit and its resonator. In this scheme, we derive a semianalytic explanation for the entanglement generation between both superconducting qubits when they are coupled to their resonators in the strong coupling regime. For the ultrastrong and deep strong coupling regimes, we design experimentally feasible theoretical protocols to generate maximally entangled polaritonic states.

  12. High-performance dynamic quantum clustering on graphics processors

    NASA Astrophysics Data System (ADS)

    Wittek, Peter

    2013-01-01

    Clustering methods in machine learning may benefit from borrowing metaphors from physics. Dynamic quantum clustering associates a Gaussian wave packet with the multidimensional data points and regards them as eigenfunctions of the Schrödinger equation. The clustering structure emerges by letting the system evolve and the visual nature of the algorithm has been shown to be useful in a range of applications. Furthermore, the method only uses matrix operations, which readily lend themselves to parallelization. In this paper, we develop an implementation on graphics hardware and investigate how this approach can accelerate the computations. We achieve a speedup of up to two magnitudes over a multicore CPU implementation, which proves that quantum-like methods and acceleration by graphics processing units have a great relevance to machine learning.

  13. Quantum dynamics with non-Markovian fluctuating parameters

    NASA Astrophysics Data System (ADS)

    Goychuk, Igor

    2004-07-01

    A stochastic approach to the quantum dynamics randomly modulated in time by a discrete state non-Markovian noise, which possesses an arbitrary nonexponential distribution of the residence times, is developed. The formally exact expression for the Laplace-transformed quantum propagator averaged over the stationary realizations of such N -state non-Markovian noise is obtained. The theory possesses a wide range of applications. It includes some previous Markovian and non-Markovian theories as particular cases. In the context of the stochastic theory of spectral line shape and relaxation, the developed approach presents a non-Markovian generalization of the Kubo-Anderson theory of sudden modulation. In particular, the exact analytical expression is derived for the spectral line shape of optical transitions described by a Kubo oscillator with randomly modulated frequency which undergoes jumplike non-Markovian fluctuations in time.

  14. High-performance dynamic quantum clustering on graphics processors

    SciTech Connect

    Wittek, Peter

    2013-01-15

    Clustering methods in machine learning may benefit from borrowing metaphors from physics. Dynamic quantum clustering associates a Gaussian wave packet with the multidimensional data points and regards them as eigenfunctions of the Schroedinger equation. The clustering structure emerges by letting the system evolve and the visual nature of the algorithm has been shown to be useful in a range of applications. Furthermore, the method only uses matrix operations, which readily lend themselves to parallelization. In this paper, we develop an implementation on graphics hardware and investigate how this approach can accelerate the computations. We achieve a speedup of up to two magnitudes over a multicore CPU implementation, which proves that quantum-like methods and acceleration by graphics processing units have a great relevance to machine learning.

  15. Distinguishing decoherence from alternative quantum theories by dynamical decoupling

    NASA Astrophysics Data System (ADS)

    Arenz, Christian; Hillier, Robin; Fraas, Martin; Burgarth, Daniel

    2015-08-01

    A long-standing challenge in the foundations of quantum mechanics is the verification of alternative collapse theories despite their mathematical similarity to decoherence. To this end, we suggest a method based on dynamical decoupling. Experimental observation of nonzero saturation of the decoupling error in the limit of fast-decoupling operations can provide evidence for alternative quantum theories. The low decay rates predicted by collapse models are challenging, but high-fidelity measurements as well as recent advances in decoupling schemes for qubits let us explore a similar parameter regime to experiments based on macroscopic superpositions. As part of the analysis we prove that unbounded Hamiltonians can be perfectly decoupled. We demonstrate this on a dilation of a Lindbladian to a fully Hamiltonian model that induces exponential decay.

  16. Quantum tomography meets dynamical systems and bifurcations theory

    NASA Astrophysics Data System (ADS)

    Goyeneche, D.; de la Torre, A. C.

    2014-06-01

    A powerful tool for studying geometrical problems in Hilbert spaces is developed. We demonstrate the convergence and robustness of our method in every dimension by considering dynamical systems theory. This method provides numerical solutions to hard problems involving many coupled nonlinear equations in low and high dimensions (e.g., quantum tomography problem, existence and classification of Pauli partners, mutually unbiased bases, complex Hadamard matrices, equiangular tight frames, etc.). Additionally, this tool can be used to find analytical solutions and also to implicitly prove the existence of solutions. Here, we develop the theory for the quantum pure state tomography problem in finite dimensions but this approach is straightforwardly extended to the rest of the problems. We prove that solutions are always attractive fixed points of a nonlinear operator explicitly given. As an application, we show that the statistics collected from three random orthonormal bases is enough to reconstruct pure states from experimental (noisy) data in every dimension d ⩽ 32.

  17. Dynamical coupled channels calculation of pion and omega meson production

    SciTech Connect

    Paris, Mark W.

    2009-02-15

    The dynamical coupled-channels approach developed at the Excited Baryon Analysis Center is extended to include the {omega}N channel to study {pi}- and {omega}-meson production induced by scattering pions and photons from the proton. Six intermediate channels, including {pi}N, {eta}N, {pi}{delta}, {sigma}N, {rho}N, and {omega}N, are employed to describe unpolarized and polarized data. Bare parameters in an effective hadronic Lagrangian are determined in a fit to the data for {pi}N{yields}{pi}N, {gamma}N{yields}{pi}N, {pi}{sup -}p{yields}{omega}n, and {gamma}p{yields}{omega}p reactions at center-of-mass energies from threshold to W<2.0 GeV. The T matrix determined in these fits is used to calculate the photon beam asymmetry for {omega}-meson production and the {omega}N{yields}{omega}N total cross section and {omega}N-scattering lengths. The calculated beam asymmetry is in good agreement with the observed in the range of energies near threshold to W < or approx. 2.0 GeV.

  18. One-step implementation of the 1->3 orbital state quantum cloning machine via quantum Zeno dynamics

    SciTech Connect

    Shao Xiaoqiang; Wang Hongfu; Zhang Shou; Chen Li; Zhao Yongfang; Yeon, Kyu-Hwang

    2009-12-15

    We present an approach for implementation of a 1->3 orbital state quantum cloning machine based on the quantum Zeno dynamics via manipulating three rf superconducting quantum interference device (SQUID) qubits to resonantly interact with a superconducting cavity assisted by classical fields. Through appropriate modulation of the coupling constants between rf SQUIDs and classical fields, the quantum cloning machine can be realized within one step. We also discuss the effects of decoherence such as spontaneous emission and the loss of cavity in virtue of master equation. The numerical simulation result reveals that the quantum cloning machine is especially robust against the cavity decay, since all qubits evolve in the decoherence-free subspace with respect to cavity decay due to the quantum Zeno dynamics.

  19. "On-the-fly" coupled cluster path-integral molecular dynamics: impact of nuclear quantum effects on the protonated water dimer.

    PubMed

    Spura, Thomas; Elgabarty, Hossam; Kühne, Thomas D

    2015-06-14

    We present an accelerated ab initio path-integral molecular dynamics technique, where the interatomic forces are calculated "on-the-fly" by accurate coupled cluster electronic structure calculations. In this way not only dynamic electron correlation, but also the harmonic and anharmonic zero-point energy, as well as tunneling effects are explicitly taken into account. This method thus allows for very precise finite temperature quantum molecular dynamics simulations. The predictive power of this novel approach is illustrated on the example of the protonated water dimer, where the impact of nuclear quantum effects on its structure and the (1)H magnetic shielding tensor are discussed in detail. PMID:25650366

  20. Calculation of the microscopic parameters of a self-induced transparency modelocked quantum cascade laser

    NASA Astrophysics Data System (ADS)

    Anisuzzaman Talukder, Muhammad; Menyuk, Curtis R.

    2013-05-01

    A model to calculate the microscopic parameters of self-induced transparency (SIT) modelocked quantum cascade lasers (QCLs) is presented and the parameters are then calculated for a particular structure. These parameters are then used to calculate the gain to absorption ratio that is required to determine the required ratio of gain periods to absorbing periods that must be grown in order to obtain stable modelocked pulses. The modelocked pulse parameters, along with the stability limits are then calculated as the ratio of gain to absorption varies. For the SIT modelocked QCL design that we examined, we found that three to five gain periods must be grown for each absorbing period in order to ensure stable operation.

  1. Born Oppenheimer Molecular Dynamics calculation of the νO-H IR spectra for acetic acid cyclic dimers

    NASA Astrophysics Data System (ADS)

    El Amine Benmalti, Mohamed; Krallafa, Abdelghani; Gaigeot, Marie-Pierre

    2015-01-01

    Both ab initio molecular dynamics simulations based on the Born-Oppenheimer approach calculations and a quantum theoretical model are used in order to study the IR spectrum of the acetic acid dimer in the gas phase. The theoretical model is taking into account the strong anharmonic coupling, Davydov coupling, multiple Fermi resonances between the first harmonics of some bending modes and the first excited state of the symmetric combination of the two vO-H modes and the quantum direct and indirect relaxation. The IR spectra obtained from DFT-based molecular dynamics is compared with our theoretical lineshape and with experiment. Note that in a previous work we have shown that our approach reproduces satisfactorily the main futures of the IR experimental lineshapes of the acetic acid dimer [Mohamed el Amine Benmalti, Paul Blaise, H. T. Flakus, Olivier Henri-Rousseau, Chem Phys, 320(2006) 267-274.].

  2. Towards Quantum Simulation of Chemical Dynamics with Prethreshold Superconducting Qubits

    NASA Astrophysics Data System (ADS)

    Cook, A. W.; Stancil, P. C.; Geller, M.; You, Hao; Sornborger, A. T.

    While large-scale, fault-tolerant quantum computing devices are still on the horizon, considerable activity has focused on quantum simulation (qs). While advances have been made in realizing both digital and analog qs, the former is still restricted by the need for fault-tolerant computational qubits. As an alternative, we are exploring the single excitation subspace (ses) approach which has the advantage of using today's prethreshold devices and can function as a schroedinger equation solver. One application of the ses method is the study of molecular collision problems. we are both developing efficient, optimized scattering approaches on classical computers and porting the method to an ses processor focusing on superconducting architectures. Issues related to propagator efficiency, multichannel potential averaging, and ehrenfest symmetrization have been explored. Results from classical calculations and simulations of qs for ion-atom collisions will be presented.

  3. Quantum dynamics of two quantum dots coupled through localized plasmons: An intuitive and accurate quantum optics approach using quasinormal modes

    NASA Astrophysics Data System (ADS)

    Ge, Rong-Chun; Hughes, Stephen

    2015-11-01

    We study the quantum dynamics of two quantum dots (QDs) or artificial atoms coupled through the fundamental localized plasmon of a gold nanorod resonator. We derive an intuitive and efficient time-local master equation, in which the effect of the metal nanorod is taken into consideration self-consistently using a quasinormal mode (QNM) expansion technique of the photon Green function. Our efficient QNM technique offers an alternative and more powerful approach over the standard Jaynes-Cummings model, where the radiative decay, nonradiative decay, and spectral reshaping effect of the electromagnetic environment is rigorously included in a clear and transparent way. We also show how one can use our approach to compliment the approximate Jaynes-Cummings model in certain spatial regimes where it is deemed to be valid. We then present a study of the quantum dynamics and photoluminescence spectra of the two plasmon-coupled QDs. We first explore the non-Markovian regime, which is found to be important only on the ultrashort time scale of the plasmon mode which is about 40 fs. For the field free evolution case of excited QDs near the nanorod, we demonstrate how spatially separated QDs can be effectively coupled through the plasmon resonance and we show how frequencies away from the plasmon resonance can be more effective for coherently coupling the QDs. Despite the strong inherent dissipation of gold nanoresonators, we show that qubit entanglements as large as 0.7 can be achieved from an initially separate state, which has been limited to less than 0.5 in previous work for weakly coupled reservoirs. We also study the superradiance and subradiance decay dynamics of the QD pair. Finally, we investigate the rich quantum dynamics of QDs that are incoherently pumped, and study the polarization dependent behavior of the emitted photoluminescence spectrum where a double-resonance structure is observed due to the strong photon exchange interactions. Our general quantum plasmonics

  4. A molecular dynamics study of intramolecular proton transfer reaction of malonaldehyde in solutions based upon mixed quantum-classical approximation. I. Proton transfer reaction in water

    SciTech Connect

    Yamada, Atsushi; Kojima, Hidekazu; Okazaki, Susumu

    2014-08-28

    In order to investigate proton transfer reaction in solution, mixed quantum-classical molecular dynamics calculations have been carried out based on our previously proposed quantum equation of motion for the reacting system [A. Yamada and S. Okazaki, J. Chem. Phys. 128, 044507 (2008)]. Surface hopping method was applied to describe forces acting on the solvent classical degrees of freedom. In a series of our studies, quantum and solvent effects on the reaction dynamics in solutions have been analysed in detail. Here, we report our mixed quantum-classical molecular dynamics calculations for intramolecular proton transfer of malonaldehyde in water. Thermally activated proton transfer process, i.e., vibrational excitation in the reactant state followed by transition to the product state and vibrational relaxation in the product state, as well as tunneling reaction can be described by solving the equation of motion. Zero point energy is, of course, included, too. The quantum simulation in water has been compared with the fully classical one and the wave packet calculation in vacuum. The calculated quantum reaction rate in water was 0.70 ps{sup −1}, which is about 2.5 times faster than that in vacuum, 0.27 ps{sup −1}. This indicates that the solvent water accelerates the reaction. Further, the quantum calculation resulted in the reaction rate about 2 times faster than the fully classical calculation, which indicates that quantum effect enhances the reaction rate, too. Contribution from three reaction mechanisms, i.e., tunneling, thermal activation, and barrier vanishing reactions, is 33:46:21 in the mixed quantum-classical calculations. This clearly shows that the tunneling effect is important in the reaction.

  5. Quantum effects on one-dimensional collision dynamics of fermion clusters

    NASA Astrophysics Data System (ADS)

    Ozaki, Jun'ichi; Tezuka, Masaki; Kawakami, Norio

    2012-12-01

    Recently, many experiments with cold atomic gases have been conducted from interest in the non-equilibrium dynamics of correlated quantum systems. Of these experiments, the mixing dynamics of fermion clusters motivates us to research cluster-cluster collision dynamics in one-dimensional Fermi systems. We adopt the one-dimensional Fermi-Hubbard model and apply the time-dependent density matrix renormalization group method. We simulate collisions between two fermion clusters of spin-up and spin-down and calculate reflectance of the clusters R changing the particle number in each cluster and the interaction strength between two fermions with up and down spins. We also evaluate the quasi-classical (independent collision) reflectance Rqc to compare it with R. The quasi-classical picture is quantitatively valid in the limit of weak interaction, but it is not valid when interaction is strong.

  6. The effect of classical and quantum dynamics on vibrational frequency shifts of H{sub 2} in clathrate hydrates

    SciTech Connect

    Plattner, Nuria; Meuwly, Markus

    2014-01-14

    Vibrational frequency shifts of H{sub 2} in clathrate hydrates are important to understand the properties and elucidate details of the clathrate structure. Experimental spectra of H{sub 2} in clathrate hydrates have been measured for different clathrate compositions, temperatures, and pressures. In order to establish reliable relationships between the clathrate structure, dynamics, and observed frequencies, calculations of vibrational frequency shifts in different clathrate environments are required. In this study, a combination of classical molecular dynamics simulations, electronic structure calculations, and quantum dynamical simulation is used to calculate relative vibrational frequencies of H{sub 2} in clathrate hydrates. This approach allows us to assess dynamical effects and simulate the change of vibrational frequencies with temperature and pressure. The frequency distributions of the H{sub 2} vibrations in the different clathrate cage types agree favorably with experiment. Also, the simulations demonstrate that H{sub 2} in the 5{sup 12} cage is more sensitive to the details of the environment and to quantum dynamical effects, in particular when the cage is doubly occupied. We show that for the 5{sup 12} cage quantum effects lead to frequency increases and double occupation is unlikely. This is different for the 5{sup 12}6{sup 4} cages for which higher occupation numbers than one H{sub 2} per cage are likely.

  7. Polynomial-time-scaling quantum dynamics with time-dependent quantum Monte Carlo.

    PubMed

    Christov, Ivan P

    2009-05-21

    Here we study the dynamics of many-body quantum systems using the time-dependent quantum Monte Carlo method where the evolution is described by ensembles of particles and guide waves. The exponential time scaling inherent to the quantum many-body problem is reduced to polynomial-time computation by solving concurrently a set of coupled Schrodinger equations for the guide waves in physical space and a set of first-order equations for the Monte Carlo walkers. We use effective potentials to account for the local and nonlocal quantum correlations in time-varying fields, where for fermionic states an exchange "hole" is introduced explicitly through screened Coulomb potentials. The walker distributions for the ground states of para- and ortho-helium reproduce well the statistical properties, such as the electron-pair density function, of the real atoms. Our predictions for the dipole response and the ionization of an atom exposed to strong ultrashort optical pulse are in good agreement with the exact results. PMID:19391581

  8. Photoisomerization mechanism of 4-methylpyridine explored by electronic structure calculations and nonadiabatic dynamics simulations

    SciTech Connect

    Cao Jun; Fang Weihai; Fang Qiu

    2011-01-28

    In the present paper, different electronic structure methods have been used to determine stationary and intersection structures on the ground (S{sub 0}) and {sup 1}{pi}{pi}* (S{sub 2}) states of 4-methylpyridine, which is followed by adiabatic and nonadiabatic dynamics simulations to explore the mechanistic photoisomerization of 4-methylpyridine. Photoisomerization starts from the S{sub 2}({sup 1}{pi}{pi}*) state and overcomes a small barrier, leading to formation of the prefulvene isomer in the S{sub 0} state via a S{sub 2}/S{sub 0} conical intersection. The ultrafast S{sub 2}{yields} S{sub 0} nonradiative decay and low quantum yield for the photoisomerization reaction were well reproduced by the combined electronic structure calculation and dynamics simulation. The prefulvene isomer was assigned as a long-lived intermediate and suggested to isomerize to 4-methylpyridine directly in the previous study, which is not supported by the present calculation. The nonadiabatic dynamics simulation and electronic structure calculation reveal that the prefulvene isomer is a short-lived intermediate and isomerizes to benzvalene form very easily. The benzvalene form was predicted as the stable isomer in the present study and is probably the long-lived intermediate observed experimentally. A consecutive light and thermal isomerization cycle via Dewar isomer was determined and this cycle mechanism is different from that reported in the previous study. It should be pointed out that formation of Dewar isomer from the S{sub 2}({sup 1}{pi}{pi}*) state is not in competition with the isomerization to the prefulvene form. The Dewar structure observed experimentally may originate from other excited states.

  9. Dynamical gauge effects in an open quantum network

    NASA Astrophysics Data System (ADS)

    Zhao, Jianshi; Price, Craig; Liu, Qi; Gemelke, Nathan

    2016-05-01

    We describe new experimental techniques for simulation of high-energy field theories based on an analogy between open thermodynamic systems and effective dynamical gauge-fields following SU(2) × U(1) Yang-Mills models. By coupling near-resonant laser-modes to atoms moving in a disordered optical environment, we create an open system which exhibits a non-equilibrium phase transition between two steady-state behaviors, exhibiting scale-invariant behavior near the transition. By measuring transport of atoms through the disordered network, we observe two distinct scaling behaviors, corresponding to the classical and quantum limits for the dynamical gauge field. This behavior is loosely analogous to dynamical gauge effects in quantum chromodynamics, and can mapped onto generalized open problems in theoretical understanding of quantized non-Abelian gauge theories. Additional, the scaling behavior can be understood from the geometric structure of the gauge potential and linked to the measure of information in the local disordered potential, reflecting an underlying holographic principle. We acknowledge support from NSF Award No.1068570, and the Charles E. Kaufman Foundation.

  10. Decoherence and quantum-classical master equation dynamics

    NASA Astrophysics Data System (ADS)

    Grunwald, Robbie; Kapral, Raymond

    2007-03-01

    The conditions under which quantum-classical Liouville dynamics may be reduced to a master equation are investigated. Systems that can be partitioned into a quantum-classical subsystem interacting with a classical bath are considered. Starting with an exact non-Markovian equation for the diagonal elements of the density matrix, an evolution equation for the subsystem density matrix is derived. One contribution to this equation contains the bath average of a memory kernel that accounts for all coherences in the system. It is shown to be a rapidly decaying function, motivating a Markovian approximation on this term in the evolution equation. The resulting subsystem density matrix equation is still non-Markovian due to the fact that bath degrees of freedom have been projected out of the dynamics. Provided the computation of nonequilibrium average values or correlation functions is considered, the non-Markovian character of this equation can be removed by lifting the equation into the full phase space of the system. This leads to a trajectory description of the dynamics where each fictitious trajectory accounts for decoherence due to the bath degrees of freedom. The results are illustrated by computations of the rate constant of a model nonadiabatic chemical reaction.

  11. Dynamics of Mobile Impurities in One-Dimensional Quantum Liquids

    NASA Astrophysics Data System (ADS)

    Schecter, Michael

    2014-09-01

    We study the dynamics of mobile impurities in a one-dimensional quantum liquid. Due to singular scattering with low-energy excitations of the host liquid, the impurity spectral properties become strongly renormalized even at weak coupling. This leads to universal phenomena with no higher-dimensional counterparts, such as lattice-free Bloch oscillations, power-law threshold behavior in the impurity spectral function and a quantum phase transition as the impurity mass exceeds a critical value. The additional possibility of integrability in one-dimension leads to the absence of thermal viscosity at special points in parameter space. The vanishing of the phonon-mediated Casimir interaction between separate impurities can be understood on the same footing. We explore these remarkable phenomena by developing an effective low-energy theory that identifies the proper collective coordinates of the dressed impurity, and their coupling to the low-energy excitations of the host liquid. The main appeal of our approach lies in its ability to describe a dynamic response using effective parameters which obey exact thermodynamic relations. The latter may be extracted using powerful numerical or analytical techniques available in one-dimension, yielding asymptotically exact results for the low-energy impurity dynamics.

  12. SU-E-T-191: First Principle Calculation of Quantum Yield in Photodynamic Therapy

    SciTech Connect

    Abolfath, R; Guo, F; Chen, Z; Nath, R

    2014-06-01

    Purpose: We present a first-principle method to calculate the spin transfer efficiency in oxygen induced by any photon fields especially in MeV energy range. The optical pumping is mediated through photosensitizers, e.g., porphyrin and/or ensemble of quantum dots. Methods: Under normal conditions, oxygen molecules are in the relatively non-reactive triplet state. In the presence of certain photosensitizer compounds such as porphyrins, electromagnetic radiation of specific wavelengths can excite oxygen to highly reactive singlet state. With selective uptake of photosensitizers by certain malignant cells, photon irradiation of phosensitized tumors can lead to selective killing of cancer cells. This is the basis of photodynamic therapy (PDT). Despite several attempts, PDT has not been clinically successful except in limited superficial cancers. Many parameters such as photon energy, conjugation with quantum dots etc. can be potentially combined with PDT in order to extend the role of PDT in cancer management. The key quantity for this optimization is the spin transfer efficiency in oxygen by any photon field. The first principle calculation model presented here, is an attempt to fill this need. We employ stochastic density matrix description of the quantum jumps and the rate equation methods in quantum optics based on Markov/Poisson processes and calculate time evolution of the population of the optically pumped singlet oxygen. Results: The results demonstrate the feasibility of our model in showing the dependence of the optical yield in generating spin-singlet oxygen on the experimental conditions. The adjustable variables can be tuned to maximize the population of the singlet oxygen hence the efficacy of the photodynamic therapy. Conclusion: The present model can be employed to fit and analyze the experimental data and possibly to assist researchers in optimizing the experimental conditions in photodynamic therapy.

  13. Expectation Matrix Based Quantum Dynamics of a Univariate System at the Zero Fluctuation Limit

    SciTech Connect

    Demiralp, Metin

    2007-12-26

    The variation of the expectation matrix of position and momentum operator in time can serve us to investigate the evolution of a quantum system in time. This brings the utilization of the ODEs instead of Schroedinger's equation at the expense of incapability for the calculation of the wave function. As long as we deal with the observables which can be expressed in terms of position and momentum operators this may be quite practical to know about the quantum dynamics of the system under consideration. Expectation matrix of an operator becomes a function of the expectation matrices of the position and momentum operator when the fluctuations diminish to zero. At this limit, the time-variant ODEs for the expectation matrices of the position and momentum operator can be handled by using the matrix algebraic tools even in the case of nonlinearities in the potential function. This work presents certain details about these points.

  14. Dynamical aspects of spin chains at infinite temperature for different spin quantum numbers

    NASA Astrophysics Data System (ADS)

    Böhm, Markus; Leschke, Hajo

    1993-10-01

    For infinite temperature we exactly calculate the coefficients of the short-time expansion of the spin-pair correlations in one-dimensional spin models. For spin quantum numbers s = 1 we present the coefficients up to order t18 and t22, for classical spins up to order t16 and t18 for the isotropic Heisenberg chain and the isotropic XY-chain, respectively. These coefficients are used together with recently determined ones for s = {1}/{2} to compute bounds on the autocorrelation functions, to approximate the associated spectral densities and to bound the spatial variances of pair correlations. The results are compared with those obtained from simulation data of Gerling and Landau (Phys. Rev. B 42 (1990) 8214) for classical spin chains. Over the available time region, we find a rather smooth dependence of the dynamics on the spin quantum number and see some evidence for spin diffusion.

  15. 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.

  16. Non-adiabatic molecular dynamics with complex quantum trajectories. II. The adiabatic representation

    SciTech Connect

    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.

  17. Quantum-field-theoretic analysis of inflation dynamics in a (2+1)-dimensional universe

    SciTech Connect

    Samiullah, M. ); Eboli, O. ); Pi, S. )

    1991-10-15

    We reexamine inflationary scenarios based on slow-rollover transitions, which occur under various initial conditions of the inflation-driving scalar field. We examine inflation dynamics using a recently developed calculational technique for studying a quantum-field-theoretic system in an external environment that is itself changing with time. This method, based on the functional Schroedinger picture, uses a self-consistent Gaussian approximation that, unlike ordinary perturbation theory, reflects some of the nonlinearities of the full quantum theory. Our treatment is confined to planar universes, where the approximation techniques do not suffer from well-known problems associated with scalar field self-interactions in four-dimensional space-time. However, for these toy models we can present concrete and explicit results.

  18. Fluctuations in Electronic Energy Affecting Singlet Fission Dynamics and Mixing with Charge-Transfer State: Quantum Dynamics Study.

    PubMed

    Fujihashi, Yuta; Ishizaki, Akihito

    2016-02-01

    Singlet fission is a spin-allowed process by which a singlet excited state is converted to two triplet states. To understand mechanisms of the ultrafast fission via a charge transfer (CT) state, one has investigated the dynamics through quantum-dynamical calculations with the uncorrelated fluctuation model; however, the electronic states are expected to experience the same fluctuations induced by the surrounding molecules because the electronic structure of the triplet pair state is similar to that of the singlet state except for the spin configuration. Therefore, the fluctuations in the electronic energies could be correlated, and the 1D reaction coordinate model may adequately describe the fission dynamics. In this work we develop a model for describing the fission dynamics to explain the experimentally observed behaviors. We also explore impacts of fluctuations in the energy of the CT state on the fission dynamics and the mixing with the CT state. The overall behavior of the dynamics is insensitive to values of the reorganization energy associated with the transition from the singlet state to the CT state, although the coherent oscillation is affected by the fluctuations. This result indicates that the mixing with the CT state is rather robust under the fluctuations in the energy of the CT state as well as the high-lying CT state. PMID:26732701

  19. Quantum tunneling splittings from path-integral molecular dynamics.

    PubMed

    Mátyus, Edit; Wales, David J; Althorpe, Stuart C

    2016-03-21

    We illustrate how path-integral molecular dynamics can be used to calculate ground-state tunnelling splittings in molecules or clusters. The method obtains the splittings from ratios of density matrix elements between the degenerate wells connected by the tunnelling. We propose a simple thermodynamic integration scheme for evaluating these elements. Numerical tests on fully dimensional malonaldehyde yield tunnelling splittings in good overall agreement with the results of diffusion Monte Carlo calculations. PMID:27004863

  20. Microscopic Model Calculations for the Magnetization Process of Layered Triangular-Lattice Quantum Antiferromagnets

    NASA Astrophysics Data System (ADS)

    Yamamoto, Daisuke; Marmorini, Giacomo; Danshita, Ippei

    2015-01-01

    Magnetization processes of spin-1 /2 layered triangular-lattice antiferromagnets (TLAFs) under a magnetic field H are studied by means of a numerical cluster mean-field method with a scaling scheme. We find that small antiferromagnetic couplings between the layers give rise to several types of extra quantum phase transitions among different high-field coplanar phases. Especially, a field-induced first-order transition is found to occur at H ≈0.7 Hs, where Hs is the saturation field, as another common quantum effect of ideal TLAFs in addition to the well-established one-third plateau. Our microscopic model calculation with appropriate parameters shows excellent agreement with experiments on Ba3CoSb2O9 [T. Susuki et al., Phys. Rev. Lett. 110, 267201 (2013)]. Given this fact, we suggest that the Co2 + -based compounds may allow for quantum simulations of intriguing properties of this simple frustrated model, such as quantum criticality and supersolid states.