Science.gov

Sample records for quantum dynamical studies

  1. 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.

  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. Nuclear magnetometry studies of spin dynamics in quantum Hall systems

    NASA Astrophysics Data System (ADS)

    Fauzi, M. H.; Watanabe, S.; Hirayama, Y.

    2014-12-01

    We performed a nuclear magnetometry study on quantum Hall ferromagnet with a bilayer total filling factor of νtot=2 . We found not only a rapid nuclear relaxation but also a sudden change in the nuclear-spin polarization distribution after a one-second interaction with a canted antiferromagnetic phase. We discuss the possibility of observing cooperative phenomena coming from nuclear-spin ensemble triggered by hyperfine interaction in quantum Hall system.

  4. 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.

  5. 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.

  6. 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.

  7. Dynamics of ligand exchange mechanism at Cu(II) in water: An ab initio quantum mechanical charge field molecular dynamics study with extended quantum mechanical region

    SciTech Connect

    Moin, Syed Tarique; Hofer, Thomas S.; Weiss, Alexander K. H.; Rode, Bernd M.

    2013-07-07

    Ab initio quantum mechanical charge field molecular dynamics (QMCF-MD) were successfully applied to Cu(II) embedded in water to elucidate structure and to understand dynamics of ligand exchange mechanism. From the simulation studies, it was found that using an extended large quantum mechanical region including two shells of hydration is required for a better description of the dynamics of exchanging water molecules. The structural features characterized by radial distribution function, angular distribution function and other analytical parameters were consistent with experimental data. The major outcome of this study was the dynamics of exchange mechanism and reactions in the first hydration shell that could not be studied so far. The dynamical data such as mean residence time of the first shell water molecules and other relevant data from the simulations are close to the results determined experimentally. Another major characteristic of hydrated Cu(II) is the Jahn-Teller distortion which was also successfully reproduced, leading to the final conclusion that the dominating aqua complex is a 6-coordinated species. The ab initio QMCF-MD formalism proved again its capabilities of unraveling even ambiguous properties of hydrated species that are far difficult to explore by any conventional quantum mechanics/molecular mechanics (QM/MM) approach or experiment.

  8. 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).

  9. 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.

  10. 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.

  11. Electronic-structure and quantum dynamical study of the photochromism of the aromatic Schiff base salicylideneaniline

    SciTech Connect

    Ortiz-Sanchez, Juan Manuel; Gelabert, Ricard; Moreno, Miquel; Lluch, Jose M.

    2008-12-07

    The ultrafast proton transfer dynamics of salicylideneaniline has been theoretically analyzed in the ground and first singlet excited electronic states using density functional theory (DFT) and time-dependent DFT calculations, which predict a ({pi},{pi}*) barrierless excited state intramolecular proton transfer (ESIPT). In addition to this, the photochemistry of salicylideneaniline is experimentally known to present fast depopulation processes of the photoexcited species before and after the proton transfer reaction. Such processes are explained by means of conical intersections between the ground and first singlet ({pi},{pi}*) excited electronic states. 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 quantum dynamics study of the processes. Our results show that the proton transfer and deactivation of the photoexcited species before the ESIPT processes are completed within 49.6 and 37.7 fs, respectively, which is in remarkable good agreement with experiments.

  12. 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.

  13. Numerical study on dynamical behavior in oscillatory driven quantum double-well systems

    NASA Astrophysics Data System (ADS)

    Igarashi, Akira; Yamada, Hiroaki

    2008-08-01

    We numerically investigate quantum dynamics in a one-dimensional double-well system emphasizing influence of a parametrically polychromatic perturbation on the dynamics. It is found that time dependence of transition probability for an initially localized wave packet between the wells shows two types of motion, coherent and incoherent motion, depending on the perturbation parameters. As the strength and/or the number of frequency components of the perturbation increase, coherent motion changes into incoherent one. The former is related to coherent tunneling of the wave packet due to coherence; the latter is related to a delocalized state caused by decoherence. In coherent motion, by virtue of coherence of the dynamics, the expectation value and the standard deviation of a dynamical variable such as the energy of the system show oscillatory time dependence around the initial values. On the contrary in incoherent motion, because of the decoherence, the time dependence fluctuates irregularly around a certain value after a rapid increase due to the resonance. We find that negativity of the Wigner function also show similar time dependence in each type of motion. We compare the classification of the quantum dynamics based on regularity of the time dependence with the one of corresponding classical dynamics based on the Lyapunov exponent. The classifications of the quantum and classical dynamics overlap well in the parameter space. Furthermore, we confirm decoherence of quantum dynamics in a kicked double-well system.

  14. 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.

  15. CH4 dissociation on Ni(111): a quantum dynamics study of lattice thermal motion.

    PubMed

    Shen, Xiangjian; Zhang, Zhaojun; Zhang, Dong H

    2015-10-14

    Lattice thermal motion is of great importance because it has a significant effect on molecule activation on metal surfaces. Here, we present an in-depth quantum dynamics study of lattice thermal motion for methane dissociation on some static distorted Ni(111) surfaces based on an accurate, fourteen-dimensional potential energy surface fitted to ∼10(5)ab initio energy points. Our study reproduces the tendency that the sticking probability of ground state methane increases (decreases) as the lattice atom moves upward (downward), and thus represents the first validation of the applicability of the energy-shifting scheme to polyatomic molecular gas-surface reactions. Furthermore, we improve on the linear model proposed by Jackson's group and introduce a new model that is applicable to a broad range of surface temperatures. PMID:26364792

  16. 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.

  17. 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.

  18. 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

  19. 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.

  20. 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

  1. 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.

  2. 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.

  3. Anisotropic mechanoresponse of energetic crystallites: a quantum molecular dynamics study of nano-collision

    NASA Astrophysics Data System (ADS)

    Li, Ying; Kalia, Rajiv K.; Misawa, Masaaki; Nakano, Aiichiro; Nomura, Ken-Ichi; Shimamura, Kohei; Shimojo, Fuyuki; Vashishta, Priya

    2016-05-01

    At the nanoscale, chemistry can happen quite differently due to mechanical forces selectively breaking the chemical bonds of materials. The interaction between chemistry and mechanical forces can be classified as mechanochemistry. An example of archetypal mechanochemistry occurs at the nanoscale in anisotropic detonating of a broad class of layered energetic molecular crystals bonded by inter-layer van der Waals (vdW) interactions. Here, we introduce an ab initio study of the collision, in which quantum molecular dynamic simulations of binary collisions between energetic vdW crystallites, TATB molecules, reveal atomistic mechanisms of anisotropic shock sensitivity. The highly sensitive lateral collision was found to originate from the twisting and bending to breaking of nitro-groups mediated by strong intra-layer hydrogen bonds. This causes the closing of the electronic energy gap due to an inverse Jahn-Teller effect. On the other hand, the insensitive collisions normal to multilayers are accomplished by more delocalized molecular deformations mediated by inter-layer interactions. Our nano-collision studies provide a much needed atomistic understanding for the rational design of insensitive energetic nanomaterials and the detonation synthesis of novel nanomaterials.At the nanoscale, chemistry can happen quite differently due to mechanical forces selectively breaking the chemical bonds of materials. The interaction between chemistry and mechanical forces can be classified as mechanochemistry. An example of archetypal mechanochemistry occurs at the nanoscale in anisotropic detonating of a broad class of layered energetic molecular crystals bonded by inter-layer van der Waals (vdW) interactions. Here, we introduce an ab initio study of the collision, in which quantum molecular dynamic simulations of binary collisions between energetic vdW crystallites, TATB molecules, reveal atomistic mechanisms of anisotropic shock sensitivity. The highly sensitive lateral collision

  4. 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.

  5. A quantum dynamics study of the ultrafast relaxation in a prototypical Cu(I)-phenanthroline.

    PubMed

    Capano, G; Chergui, M; Rothlisberger, U; Tavernelli, I; Penfold, T J

    2014-10-23

    The ultrafast nonadiabatic dynamics of a prototypical Cu(I)-phenanthroline complex, [Cu(dmp)2](+) (dmp = 2,9-dimethyl-1,10-phenanthroline), initiated after photoexcitation into the optically bright metal-to-ligand charge-transfer (MLCT) state (S3) is investigated using quantum nuclear dynamics. In agreement with recent experimental conclusions, we find that the system undergoes rapid (∼100 fs) internal conversion from S3 into the S2 and S1 states at or near the Franck-Condon (FC) geometry. This is preceded by a dynamic component with a time constant of ∼400 fs, which corresponds to the flattening of the ligands associated with the pseudo Jahn-Teller distortion. Importantly, our simulations demonstrate that this latter aspect is in competition with subpicosecond intersystem crossing (ISC). The mechanism for ISC is shown to be a dynamic effect, in the sense that it arises from the system traversing the pseudo Jahn-Teller coordinate where the singlet and triplet states become degenerate, leading to efficient crossing. These first-principles quantum dynamics simulations, in conjunction with recent experiments, allow us to clearly resolve the mechanistic details of the ultrafast dynamics within [Cu(dmp)2](+), which have been disputed in the literature. PMID:25275666

  6. 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.

  7. 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.

  8. 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.

  9. Lithium(I) in liquid ammonia: A quantum mechanical charge field (QMCF) molecular dynamics simulation study

    NASA Astrophysics Data System (ADS)

    Prasetyo, Niko; Canaval, Lorenz R.; Wijaya, Karna; Armunanto, Ria

    2015-01-01

    The solvation of Li(I) in liquid ammonia has been investigated by an ab initio quantum mechanical charge-field molecular dynamics (QMCF-MD) simulation. Being the first simulation of a metal cation in liquid ammonia employing this methodology, the work yields a wide range of accurate structural and dynamical data. Li(I) is tetrahedrally coordinated by four ammonia molecules in the first solvation shell at a distance of 2.075 Å. Two ligand exchange attempts have been observed within 12 ps of simulation time. The second solvation shell shows a more labile structure with numerous successful exchanges. The results are in excellent agreement with experiments.

  10. Anisotropic mechanoresponse of energetic crystallites: a quantum molecular dynamics study of nano-collision.

    PubMed

    Li, Ying; Kalia, Rajiv K; Misawa, Masaaki; Nakano, Aiichiro; Nomura, Ken-Ichi; Shimamura, Kohei; Shimojo, Fuyuki; Vashishta, Priya

    2016-05-14

    At the nanoscale, chemistry can happen quite differently due to mechanical forces selectively breaking the chemical bonds of materials. The interaction between chemistry and mechanical forces can be classified as mechanochemistry. An example of archetypal mechanochemistry occurs at the nanoscale in anisotropic detonating of a broad class of layered energetic molecular crystals bonded by inter-layer van der Waals (vdW) interactions. Here, we introduce an ab initio study of the collision, in which quantum molecular dynamic simulations of binary collisions between energetic vdW crystallites, TATB molecules, reveal atomistic mechanisms of anisotropic shock sensitivity. The highly sensitive lateral collision was found to originate from the twisting and bending to breaking of nitro-groups mediated by strong intra-layer hydrogen bonds. This causes the closing of the electronic energy gap due to an inverse Jahn-Teller effect. On the other hand, the insensitive collisions normal to multilayers are accomplished by more delocalized molecular deformations mediated by inter-layer interactions. Our nano-collision studies provide a much needed atomistic understanding for the rational design of insensitive energetic nanomaterials and the detonation synthesis of novel nanomaterials. PMID:27110831

  11. Nonadiabatic couplings and charge transfer study in H + CS+ collision using time-dependent quantum dynamics

    NASA Astrophysics Data System (ADS)

    Kaur, Rajwant; Dhilip Kumar, T. J.

    2015-11-01

    Experiments have reported the high stability of HCS+ ion and inhibit to decompose over the range of collision energies. In this study, the various energy transfer channels of atomic H collision with CS+ molecular ion has been performed by ab initio computations at the multireference configuration interaction/aug-cc-pVQZ level of theory. The ground and several low-lying excited electronic state potential energy surfaces in three different molecular orientations, namely, two collinear configurations with, (1) H approaching the S atom (γ = 0°), (2) H approaching the C atom (γ = 180°) and one perpendicular configuration, (3) H approaching the centre of mass of CS (γ = 90°) with the diatom fixed at the equilibrium bond length, have been obtained. Nonadiabatic effects with Landau-Zener coupling leading to avoided crossings are observed between the ground- and the first-excited states in γ = 90° orientation, and also between the first- and second-excited states in γ = 180° orientation. Quantum dynamics have been performed to study the charge transfer using time-dependent wave packet method on the diabatic potential energy surfaces. The probability of charge transfer is found to be highest with 42% in γ = 180°. The high charge transfer probability result in the formation of H+ + CS channel which ascertains the high stability of HCS+ ion.

  12. Excited state non-adiabatic dynamics of pyrrole: A time-resolved photoelectron spectroscopy and quantum dynamics study

    SciTech Connect

    Wu, Guorong; Neville, Simon P.; Worth, Graham A.; Schalk, Oliver; Sekikawa, Taro; Ashfold, Michael N. R.; Stolow, Albert

    2015-02-21

    The dynamics of pyrrole excited at wavelengths in the range 242-217 nm are studied using a combination of time-resolved photoelectron spectroscopy and wavepacket propagations performed using the multi-configurational time-dependent Hartree method. Excitation close to the origin of pyrrole’s electronic spectrum, at 242 and 236 nm, is found to result in an ultrafast decay of the system from the ionization window on a single timescale of less than 20 fs. This behaviour is explained fully by assuming the system to be excited to the A{sub 2}(πσ{sup ∗}) state, in accord with previous experimental and theoretical studies. Excitation at shorter wavelengths has previously been assumed to result predominantly in population of the bright A{sub 1}(ππ{sup ∗}) and B{sub 2}(ππ{sup ∗}) states. We here present time-resolved photoelectron spectra at a pump wavelength of 217 nm alongside detailed quantum dynamics calculations that, together with a recent reinterpretation of pyrrole’s electronic spectrum [S. P. Neville and G. A. Worth, J. Chem. Phys. 140, 034317 (2014)], suggest that population of the B{sub 1}(πσ{sup ∗}) state (hitherto assumed to be optically dark) may occur directly when pyrrole is excited at energies in the near UV part of its electronic spectrum. The B{sub 1}(πσ{sup ∗}) state is found to decay on a timescale of less than 20 fs by both N-H dissociation and internal conversion to the A{sub 2}(πσ{sup ∗}) state.

  13. Factors Affecting the Branching Ratio of Photodissociation: Thiophenol Studied through Quantum Wavepacket Dynamics.

    PubMed

    An, Heesun; Choi, Heechol; Lee, Yoon Sup; Baeck, Kyoung Koo

    2015-05-18

    The photodissociation dynamics of thiophenol (PhSH) excited to the 1(1) ππ* state was investigated by time-dependent quantum wavepacket propagation within two-dimensional (2D) space consisting of the S-H bond and -SH torsion. We systematically studied the dependence of the branching ratio (Ã/X(~)) between the two electronic states of the phenylthiyl radical (PhS(.) ) on several factors of the 2D potential energy surfaces (PESs). The effect of a reduced initial barrier to the first ππ*/πσ* conical intersection (CI) was found to be marginal, whereas the effects of a reduced torsional barrier of -SH on the excited ππ* state and the mitigated slope of the πσ* PES between the first (ππ*/πσ*) and the second (πσ*/S0 ) CIs were noticeable. The effect of the slope on the branching ratio has never been previously noticed. It was shown that the branching ratio can be sufficiently above unity without pre-excitation of the torsion mode of -SH, which has been assumed so far. PMID:25756225

  14. 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.

  15. 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

  16. 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.

  17. 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.

  18. 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.

  19. 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.

  20. Hydration of Two Cisplatin Aqua-Derivatives Studied by Quantum Mechanics and Molecular Dynamics Simulations.

    PubMed

    Melchior, Andrea; Tolazzi, Marilena; Martínez, José Manuel; Pappalardo, Rafael R; Sánchez Marcos, Enrique

    2015-04-14

    The hydration of the cisplatin aqua-derivatives, cis-[PtCl(H2O)(NH3)2](+) (w-cisplatin) and cis-[Pt(H2O)2(NH3)2](2+) (w2-cisplatin), has been studied by means of classical molecular dynamics simulations. The new platinum complex-water interaction potential, w-cisplatin-W, has been built on the basis of the already obtained cisplatin-water interaction potential (cisplatin-W) [J. Chem. Theory Comput. 2013 9, 4562]. That potential has been then transferred to the w2-cisplatin-W potential. The w-cisplatin and w2-cisplatin atomic charges were specifically derived from their solute's wave functions. Bulk solvent effects on the complex-water interactions have been included by means of a continuum model. Classical MD simulations with 1 platinum complex and 1000 SPC/E water molecules have been carried out. Angle-solved radial distribution functions and spatial distribution functions have been used to provide detailed pictures of the local hydration structure around the ligands (water, chloride, and ammine) and the axial region. A novel definition of a multisite cavity has been employed to compute the hydration number of complexes in order to provide a consistent definition of their first-hydration shell. Interestingly, the hydration number decreases with the increase of the complex net charge from 27 for cisplatin to 23 and 18 for w-cisplatin and w2-cisplatin, respectively. In parallel to this hydration number behavior, the compactness of the hydration shell increases when going from the neutral complex, i.e. cisplatin, to the doubly charged complex, w2-cisplatin. Quantum mechanics estimation of the hydration energies for the platinum complexes allows the computation of the reaction energy for the first- and second-hydrolysis of cisplatin in water. The agreement with experimental data is satisfactory. PMID:26574384

  1. Ultrafast spectroscopy of the aqueous chloride ion studied by quantum molecular dynamics simulations

    NASA Astrophysics Data System (ADS)

    Borgis, Daniel; Staib, Arnulf

    1996-11-01

    The dynamics of the photodetachment of an electron from a chloride ion in water induced by excitation of the lowest charge-transfer-to-solvent state is explored by using quantum molecular dynamics simulations. The ejected electron is described in terms of floating Gaussian orbitals, and solvent electronic polarization effects are accounted for in a fully self-consistent way. The simulation results point to a two-step photodissociation mechanism: the formation of a metastable electron - atom pair on a subpicosecond time-scale followed on a picosecond time-scale by the competition between two different reaction channels, (i) a diffusive barrier-impeded dissociation of the pair, yielding a solvated halogen atom and a free electron, and (ii) a non-radiative quantum recombination, eventually leading to the chloride ion in its ground state. The computed transient absorption spectra are compatible with the experimental data either at early times during the formation of the electron - atom pair or at longer times when dissociation - recombination occurs.

  2. 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.

  3. 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.

  4. Kerr rotation studies of single electron spin dynamics in a quantum dot

    NASA Astrophysics Data System (ADS)

    Mikkelsen, M. H.; Berezovsky, J.; Gywat, O.; Stoltz, N. G.; Coldren, L. A.; Awschalom, D. D.

    2007-03-01

    Kerr rotation measurements are used to directly and non-destructively probe the dynamics of a single electron spin in a charge-tunable quantum dot. The dot is formed by interface fluctuations of a GaAs quantum well and embedded in a vertical optical cavity. Using Hanle techniques, we perform single electron Kerr rotation measurements at T=10K in order to monitor the depolarization of an optically pumped electron spin within an applied transverse magnetic field. This reveals information about the time averaged transverse spin lifetime, T2^*. At gate voltages for which the charging rate of the dot is relatively low, the results yield a T2^* in agreement with values expected from the hyperfine interaction in these materials. In contrast, at larger charging rates, we find that T2^* is strongly reduced, indicating the importance of additional decoherence mechanisms in that regime. J. Berezovsky, M. H. Mikkelsen, O. Gywat, N. G. Stoltz, L. A. Coldren, and D. D. Awschalom,Science Express, 9 November 2006, (10.1126/science.1133862).

  5. 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.

  6. Six-dimensional quantum dynamics study for the dissociative adsorption of HCl on Au(111) surface

    SciTech Connect

    Liu, Tianhui; Fu, Bina; Zhang, Dong H.

    2013-11-14

    The six-dimensional quantum dynamics calculations for the dissociative chemisorption of HCl on Au(111) are carried out using the time-dependent wave-packet approach, based on an accurate PES which was recently developed by neural network fitting to density functional theory energy points. The influence of vibrational excitation and rotational orientation of HCl on the reactivity is investigated by calculating the exact six-dimensional dissociation probabilities, as well as the four-dimensional fixed-site dissociation probabilities. The vibrational excitation of HCl enhances the reactivity and the helicopter orientation yields higher dissociation probability than the cartwheel orientation. A new interesting site-averaged effect is found for the title molecule-surface system that one can essentially reproduce the six-dimensional dissociation probability by averaging the four-dimensional dissociation probabilities over 25 fixed sites.

  7. 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.

  8. Femtosecond two-photon photoassociation of hot magnesium atoms: A quantum dynamical study using thermal random phase wavefunctions

    SciTech Connect

    Amaran, Saieswari; Kosloff, Ronnie; Tomza, Michał; Skomorowski, Wojciech; Pawłowski, Filip; Moszynski, Robert; Rybak, Leonid; Levin, Liat; Amitay, Zohar; Berglund, J. Martin; Reich, Daniel M.; Koch, Christiane P.

    2013-10-28

    Two-photon photoassociation of hot magnesium atoms by femtosecond laser pulses, creating electronically excited magnesium dimer molecules, is studied from first principles, combining ab initio quantum chemistry and molecular quantum dynamics. This theoretical framework allows for rationalizing the generation of molecular rovibrational coherence from thermally hot atoms [L. Rybak, S. Amaran, L. Levin, M. Tomza, R. Moszynski, R. Kosloff, C. P. Koch, and Z. Amitay, Phys. Rev. Lett. 107, 273001 (2011)]. Random phase thermal wavefunctions are employed to model the thermal ensemble of hot colliding atoms. Comparing two different choices of basis functions, random phase wavefunctions built from eigenstates are found to have the fastest convergence for the photoassociation yield. The interaction of the colliding atoms with a femtosecond laser pulse is modeled non-perturbatively to account for strong-field effects.

  9. Femtosecond two-photon photoassociation of hot magnesium atoms: A quantum dynamical study using thermal random phase wavefunctions

    NASA Astrophysics Data System (ADS)

    Amaran, Saieswari; Kosloff, Ronnie; Tomza, Michał; Skomorowski, Wojciech; Pawłowski, Filip; Moszynski, Robert; Rybak, Leonid; Levin, Liat; Amitay, Zohar; Berglund, J. Martin; Reich, Daniel M.; Koch, Christiane P.

    2013-10-01

    Two-photon photoassociation of hot magnesium atoms by femtosecond laser pulses, creating electronically excited magnesium dimer molecules, is studied from first principles, combining ab initio quantum chemistry and molecular quantum dynamics. This theoretical framework allows for rationalizing the generation of molecular rovibrational coherence from thermally hot atoms [L. Rybak, S. Amaran, L. Levin, M. Tomza, R. Moszynski, R. Kosloff, C. P. Koch, and Z. Amitay, Phys. Rev. Lett. 107, 273001 (2011)]. Random phase thermal wavefunctions are employed to model the thermal ensemble of hot colliding atoms. Comparing two different choices of basis functions, random phase wavefunctions built from eigenstates are found to have the fastest convergence for the photoassociation yield. The interaction of the colliding atoms with a femtosecond laser pulse is modeled non-perturbatively to account for strong-field effects.

  10. 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.

  11. 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.

  12. 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.

  13. Role of Surface Termination on Hot Electron Relaxation in Silicon Quantum Dots: A First-Principles Dynamics Simulation Study.

    PubMed

    Reeves, Kyle G; Schleife, André; Correa, Alfredo A; Kanai, Yosuke

    2015-10-14

    The role of surface termination on phonon-mediated relaxation of an excited electron in quantum dots was investigated using first-principles simulations. The surface terminations of a silicon quantum dot with hydrogen and fluorine atoms lead to distinctively different relaxation behaviors, and the fluorine termination shows a nontrivial relaxation process. The quantum confined electronic states are significantly affected by the surface of the quantum dot, and we find that a particular electronic state dictates the relaxation behavior through its infrequent coupling to neighboring electronic states. Dynamical fluctuation of this electronic state results in a slow shuttling behavior within the manifold of unoccupied electronic states, controlling the overall dynamics of the excited electron with its characteristic frequency of this shuttling behavior. The present work revealed a unique role of surface termination, dictating the hot electron relaxation process in quantum-confined systems in the way that has not been considered previously. PMID:26331672

  14. Quantum dynamics study of the reaction HD+OH{r_arrow}H+DOH, D+HOH

    SciTech Connect

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

    1995-05-15

    Accurate time-dependent (TD) quantum wavepacket calculations are reported for the combustion reaction HD+OH. Due to the lack of symmetry, the HD+OH reaction has roughly twice the number of channels of the corresponding H{sub 2}+OH reaction and produces two distinguishable products--HOH and HOD. In order to make the TD calculation possible on workstations with limited memories, we employed a normalized quadrature scheme in the wavepacket propagation by the split-operator propagator. The normalized quadrature scheme eliminates the need to store large matrices during the wavepacket propagation while preserving the unitarity of the split-operator propagator and producing numerically stable results. This approach made TD dynamics calculations possible on small-memory workstations for the title reaction and for other polyatomic reactions. Reaction probabilities, cross sections, rate constants, and reaction branching ratios are reported in this paper for the title reaction. The observed strong dependence of the reaction probabilities on the reactive HD rotation and the relative weak dependence on the nonreactive OH rotation are explained in terms of a steric effect. The isotope effect in the branching ratio is examined and physical explanation is given for the observed branching ratio at low and high kinetic energies.

  15. Quantum molecular dynamics study of expanded beryllium: Evolution from warm dense matter to atomic fluid

    PubMed Central

    Li, Dafang; Liu, Haitao; Zeng, Siliang; Wang, Cong; Wu, Zeqing; Zhang, Ping; Yan, Jun

    2014-01-01

    By performing quantum molecular dynamics (QMD) simulations, we investigate the equation of states, electrical and optical properties of the expanded beryllium at densities two to one-hundred lower than the normal solid density, and temperatures ranging from 5000 to 30000 K. With decreasing the density of Be, the optical response evolves from the one characteristic of a simple metal to the one of an atomic fluid. By fitting the optical conductivity spectra with the Drude-Smith model, it is found that the conducting electrons become localized at lower densities. In addition, the negative derivative of the electrical resistivity on temperature at density about eight lower than the normal solid density demonstrates that the metal to nonmetal transition takes place in the expanded Be. To interpret this transition, the electronic density of states is analyzed systematically. Furthermore, a direct comparison of the Rosseland opacity obtained by using QMD and the standard opacity code demonstrates that QMD provides a powerful tool to validate plasma models used in atomic physics approaches in the warm dense matter regime. PMID:25081816

  16. 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

  17. Theoretical Studies of the Structure and Dynamics of Quantum Liquid Clusters

    NASA Astrophysics Data System (ADS)

    McMahon, Michele Ann

    Quantum clusters of He and Hz are systems displaying both quantum and finite-size properties. Using variational and diffusion Monte Carlo, we investigate the energetics and structures of a variety of pure and doped clusters. First, we present results for the ground states of He _7 and (H_2)_{N } (N = 6, 7, 13 and 33). Both helium and hydrogen clusters are highly non-classical, but, because of the weaker He-He binding, H_{N} is more delocalized than (H_2)_ {N}. The He clusters are generally structureless spheres with highest particle density near the center. Although still spherical, (H_2)_{N} clusters show some internal structure with residual five-fold symmetry. We next study the rotational states of He_7 and (H_2) _7. As the angular momentum increases, these clusters evolve from spherical to toroidal. By L = 2 for He_7 and L = 6 for (H_2) _7, the clusters become metastable with respect to loss of one particle. The addition of a strongly binding dopant molecule, such as SF_6, induces structuring of the He density into solvation shells about the impurity. We demonstrate that SF_6 is located near the cluster center in He_{39,40 }. We study trial function bias and DMC convergence, showing that the amount of Monte Carlo sampling needed to converge the impurity location is much greater than for He. This distinction may explain discrepancies found in the literature. Our study of Cl_2He _{N} (N = 1, 6 and 20), contrasts isotropic and anisotropic treatments as well as the L = 0 and L = 2 rotational states. The inclusion of anisotropy lowers energies because of the gamma = pi/2 minimum in the Cl_2 -He potential. rm Cl_2H_6 has a ring of helium density, about the Cl-Cl bond, that is largely unchanged from the L = 0 to the L = 2 state. For rm Cl_2He_{20}, the helium density surrounds the central Cl_2 molecule, and both the He and Cl_2 densities delocalize under rotation. Investigation of energy transfer from an excited impurity to an embedding cluster sheds light on the

  18. 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.

  19. 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

  20. 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

  1. 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.

  2. 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

  3. 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.

  4. 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.

  5. 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

  6. 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

  7. 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''.

  8. Thulium(III) and ytterbium(III) in aqueous solution ab initio quantum mechanical charge field molecular dynamics studies

    NASA Astrophysics Data System (ADS)

    Passler, Peter P.; Rode, Bernd M.

    2015-10-01

    Hydration properties of trivalent thulium and ytterbium ions in aqueous solution are investigated via quantum mechanical charge field molecular dynamics (QMCF-MD) simulations. The QMCF-MD formalism is a special type of QM/MM simulation, where the chemically most relevant part of the system - in this case the ion with its first and second hydration shells - is treated by quantum mechanics. The mean ionsbnd O distances and the average coordination numbers of the first hydration shells are compared with experimental EXAFS data. Mean ligand residence times, vibrational frequencies and force constants were evaluated to characterise the dynamics of the systems.

  9. 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.

  10. 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.

  11. 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.

  12. 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.

  13. 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.

  14. 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.

  15. 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.

  16. Quantum dynamics study of singlet-triplet transitions in s-trans-1,3-butadiene

    NASA Astrophysics Data System (ADS)

    Nikoobakht, Behnam; Köppel, Horst

    2016-05-01

    The intersystem crossing dynamics of s-trans-1,3-butadiene in its lowest singlet and triplet states is studied theoretically, employing a fully quantal approach for the first time. The electronic states 21Ag, 11Bu, 13Bu and 13Ag, which interact vibronically and via the spin-orbit coupling are treated in the calculation, thus covering the lowest spin-forbidden electronic transitions. Up to five nuclear degrees of freedom, including out-of-plane dihedral angles are included in our investigation. The calculation of potential energy surfaces relies on the CASPT2 method, and the evaluation of spin-orbit coupling matrix elements using the full two-electron Breit-Pauli Hamiltonian is performed by utilizing the MRCI wavefunction. The latter dependence on the nuclear coordinates is included for the first time. An electronic population transfer on the sub-picosecond time scale due to intersystem crossing is obtained, a mechanism that can contribute to the singlet-triplet transitions in the electron energy loss spectrum of s-trans-1, 3-butadiene. It is found that the dependence of the spin-orbit coupling on the out-of-plane coordinates plays a dominant role in these singlet-triplet transitions. The amount of population transfer to the 13Ag and 13Bu states is roughly of the same order of magnitude.

  17. Time-resolved magnetophotoluminescence studies of magnetic polaron dynamics in type-II quantum dots

    NASA Astrophysics Data System (ADS)

    Barman, B.; Oszwałdowski, R.; Schweidenback, L.; Russ, A. H.; Pientka, J. M.; Tsai, Y.; Chou, W.-C.; Fan, W. C.; Murphy, J. R.; Cartwright, A. N.; Sellers, I. R.; Petukhov, A. G.; Žutić, I.; McCombe, B. D.; Petrou, A.

    2015-07-01

    We used continuous wave photoluminescence (cw-PL) and time-resolved photoluminescence (TR-PL) spectroscopy to compare the properties of magnetic polarons (MP) in two related spatially indirect II-VI epitaxially grown quantum dot systems. In the ZnTe /(Zn ,Mn )Se system the holes are confined in the nonmagnetic ZnTe quantum dots (QDs), and the electrons reside in the magnetic (Zn,Mn)Se matrix. On the other hand, in the (Zn ,Mn )Te /ZnSe system, the holes are confined in the magnetic (Zn,Mn)Te QDs, while the electrons remain in the surrounding nonmagnetic ZnSe matrix. The magnetic polaron formation energies EMP in both systems were measured from the temporal redshift of the band-edge emission. The magnetic polaron exhibits distinct characteristics depending on the location of the Mn ions. In the ZnTe /(Zn ,Mn )Se system the magnetic polaron shows conventional behavior with EMP decreasing with increasing temperature T and increasing magnetic field B . In contrast, EMP in the (Zn ,Mn )Te /ZnSe system has unconventional dependence on temperature T and magnetic field B ; EMP is weakly dependent on T as well as on B . We discuss a possible origin for such a striking difference in the MP properties in two closely related QD systems.

  18. 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.

  19. 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

  20. 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.

  1. Quantum chemical and molecular dynamics study of the coordination of Th(IV) in aqueous solvent.

    PubMed

    Réal, Florent; Trumm, Michael; Vallet, Valérie; Schimmelpfennig, Bernd; Masella, Michel; Flament, Jean-Pierre

    2010-12-01

    In this work, we investigate the solvation of tetravalent thorium Th(IV) in aqueous solution using classical molecular dynamics simulations at the 10 ns scale and based on polarizable force-field approaches, which treat explicitly the covalent character of the metal-water interaction (and its inherent cooperative character). We have carried out a thorough analysis of the accuracy of the ab initio data that we used to adjust the force-field parameters. In particular, we show that large atomic basis sets combined with wave function-based methods (such as the MP2 level) have to be preferred to density functional theory when investigating Th(IV)/water aggregates in gas phase. The information extracted from trajectories in solution shows a well-structured Th(IV) first hydration shell formed of 8.25 ± 0.2 water molecules and located at about 2.45 ± 0.02 Å and a second shell of 17.5 ± 0.5 water molecules at about 4.75 Å. Concerning the first hydration sphere, our results correspond to the lower bounds of experimental estimates (which range from 8 to 12.7); however, they are in very good agreement with the average of existing experimental data, 2.45 ± 0.02 Å. All our results demonstrate the predictable character of the proposed approach, as well as the need of accounting explicitly for the cooperative character of charge-transfer phenomena affecting the Th(IV)/water interaction to build up reliable and accurate force-field approaches devoted to such studies. PMID:21070066

  2. 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

  3. 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.

  4. 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

  5. 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.

  6. The chemical mechanism of the limonene ozonolysis reaction in the SOA formation: A quantum chemistry and direct dynamic study

    NASA Astrophysics Data System (ADS)

    Sun, Tingli; Wang, Yudong; Zhang, Chenxi; Sun, Xiaomin; Wang, Wenxing

    2011-03-01

    The ozonolysis of limonene is one of the most important processes for secondary organic aerosol formation and a detailed understanding of the atmospheric chemistry of d-limonene is highly urgent. In this paper, the reaction of d-limonene with O 3 has been studied using high level molecular orbital theory. A detailed description of the possible ozonolysis mechanism in the presence of H 2O or NO is provided. The main products obtained are keto-limonene, limononic acid and 7OH-lim, which are low vapor pressure compounds. On the basis of the quantum chemical information, the direct dynamic calculation is performed and the rate constants are calculated over a temperature range of 200˜800 K using the transition state theory and canonical varitional transition state theory with small-curvature tunneling effect. The four-parameter formula of rate constants with the temperature is fitted and the lifetimes of the reaction species in the troposphere are estimated according to the rate constants, which can provide helpful information to the model simulation study.

  7. 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

  8. 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.

  9. 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.

  10. QSAR, docking, dynamic simulation and quantum mechanics studies to explore the recognition properties of cholinesterase binding sites.

    PubMed

    Correa-Basurto, J; Bello, M; Rosales-Hernández, M C; Hernández-Rodríguez, M; Nicolás-Vázquez, I; Rojo-Domínguez, A; Trujillo-Ferrara, J G; Miranda, René; Flores-Sandoval, C A

    2014-02-25

    A set of 84 known N-aryl-monosubstituted derivatives (42 amides: series 1 and 2, and 42 imides: series 3 an 4, from maleic and succinic anhydrides, respectively) that display inhibitory activity toward both acetylcholinesterase and butyrylcholinesterase (ChEs) was considered for Quantitative structure-activity relationship (QSAR) studies. These QSAR studies employed docking data from both ChEs that were previously submitted to molecular dynamics (MD) simulations. Donepezil and galanthamine stereoisomers were included to analyze their quantum mechanics properties and for validating the docking procedure. Quantum parameters such as frontier orbital energies, dipole moment, molecular volume, atomic charges, bond length and reactivity parameters were measured, as well as partition coefficients, molar refractivity and polarizability were also analyzed. In order to evaluate the obtained equations, four compounds: 1a (4-oxo-4-(phenylamino)butanoic acid), 2a ((2Z)-4-oxo-4-(phenylamino)but-2-enoic acid), 3a (2-phenylcyclopentane-1,3-dione) and 4a (2-phenylcyclopent-4-ene-1,3-dione) were employed as independent data set, using only equations with r(m(test))²>0.5. It was observed that residual values gave low value in almost all series, excepting in series 1 for compounds 3a and 4a, and in series 4 for compounds 1a, 2a and 3a, giving a low value for 4a. Consequently, equations seems to be specific according to the structure of the evaluated compound, that means, series 1 fits better for compound 1a, series 3 or 4 fits better for compounds 3a or 4a. Same behavior was observed in the butyrylcholinesterase (BChE). Therefore, obtained equations in this QSAR study could be employed to calculate the inhibition constant (Ki) value for compounds having a similar structure as N-aryl derivatives described here. The QSAR study showed that bond lengths, molecular electrostatic potential and frontier orbital energies are important in both ChE targets. Docking studies revealed that

  11. 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

  12. 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.

  13. Reactivity versus steric effects in fluorinated ketones as esterase inhibitors: a quantum mechanical and molecular dynamics study

    PubMed Central

    Rayo, Josep; Muñoz, Lourdes; Rosell, Gloria; Hammock, Bruce D.; Guerrero, Angel

    2010-01-01

    Carboxylesterases (CEs) are a family of ubiquitous enzymes with broad substrate specificity, and their inhibition may have important implications in pharmaceutical and agrochemical fields. One of the most potent inhibitors both for mammalian and insect CEs are trifluoromethyl ketones (TFMKs), but the mechanism of action of these chemicals is not completely understood. This study examines the balance between reactivity versus steric effects in modulating the activity against human carboxylesterase 1. The intrinsic reactivity of the ketone moiety is determined from quantum mechanical computations, which combine gas phase B3LYP calculations with hydration free energies estimated with the IEF/MST model. In addition, docking and molecular dynamics simulations are used to explore the binding mode of the inhibitors along the deep gorge that delineates the binding site. The results point out that the activity largely depends on the nature of the fluorinated ketone, since the activity is modulated by the balance between the intrinsic electrophilicity of the carbonyl carbon atom and the ratio between keto and hydrate forms. However, the results also suggest that the correct alignment of the alkyl chain in the binding site can exert a large influence on the inhibitory activity, as this effect seems to override the intrinsic reactivity features of the fluorinated ketone. Overall, the results sustain a subtle balance between reactivity and steric effects in modulating the inhibitory activity of TFMK inhibitors. PMID:20676708

  14. Quantum dynamics study of fulvene double bond photoisomerization: The role of intramolecular vibrational energy redistribution and excitation energy

    SciTech Connect

    Blancafort, Lluis; Gatti, Fabien; Meyer, Hans-Dieter

    2011-10-07

    The double bond photoisomerization of fulvene has been studied with quantum dynamics calculations using the multi-configuration time-dependent Hartree method. Fulvene is a test case to develop optical control strategies based on the knowledge of the excited state decay mechanism. The decay takes place on a time scale of several hundred femtoseconds, and the potential energy surface is centered around a conical intersection seam between the ground and excited state. The competition between unreactive decay and photoisomerization depends on the region of the seam accessed during the decay. The dynamics are carried out on a four-dimensional model surface, parametrized from complete active space self-consistent field calculations, that captures the main features of the seam (energy and locus of the seam and associated branching space vectors). Wave packet propagations initiated by single laser pulses of 5-25 fs duration and 1.85-4 eV excitation energy show the principal characteristics of the first 150 fs of the photodynamics. Initially, the excitation energy is transferred to a bond stretching mode that leads the wave packet to the seam, inducing the regeneration of the reactant. The photoisomerization starts after the vibrational energy has flowed from the bond stretching to the torsional mode. In our propagations, intramolecular energy redistribution (IVR) is accelerated for higher excess energies along the bond stretch mode. Thus, the competition between unreactive decay and isomerization depends on the rate of IVR between the bond stretch and torsion coordinates, which in turn depends on the excitation energy. These results set the ground for the development of future optical control strategies.

  15. Structure of 1-butylpyridinium tetrafluoroborate ionic liquid: quantum chemistry and molecular dynamic simulation studies.

    PubMed

    Sun, Hui; Qiao, Baofu; Zhang, Dongju; Liu, Chengbu

    2010-03-25

    Density functional theory (DFT) calculations combined with molecular dynamic (MD) simulations have been performed to show in detail the structure characteristic of 1-butylpyridinium tetrafluoroborate ([BPy(+)][BF(4)(-)]), a representative of pyridinium-based ionic liquids (ILs). It is found that the relative stability for ion pair configurations is synergically determined by the electrostatic attractions and the H-bond interactions between the ions of opposite charge. [BPy(+)][BF(4)(-)] IL possesses strong long-range ordered structure with cations and anions alternately arranging. The spatial distributions of anions and cations around the given cations are clearly shown, and T-shaped orientation is indicated to play a key role in the interaction between two pyridine rings. DFT calculations and MD simulations uniformly suggest that the H-bonds of the fluorine atoms with the hydrogen atoms on the pyridine rings are stronger than those of the fluorine atoms with the butyl chain hydrogens. The present results can offer useful information for understanding the physicochemical properties of [BPy(+)][BF(4)(-)] IL and further designing new pyridinium-based ILs. PMID:20078103

  16. 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.

  17. 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.

  18. 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.

  19. 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

  20. 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

  1. 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.

  2. The properties of trivalent praseodymium, neodymium, promethium and samarium ions in water: A quantum mechanical molecular dynamics study

    NASA Astrophysics Data System (ADS)

    Passler, Peter P.; Rode, Bernd M.

    2015-12-01

    QMCF-MD simulations have been carried out for Pr(III), Nd(III), Pm(III) and Sm(III) ions in aqueous environment, employing ab initio quantum mechanical treatment for ion, first and second hydration shell. Interchanging prismatic structures are found for all ions, the main coordination number being 9, in good agreement with EXAFS experimental data. The ligand dynamics are characterized by first-shell mean residence times in the range of 50 to ∼200 ps and by force constants for the Ln(III)-O(water) bond between 75 and 100 Nm-1.

  3. 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

  4. 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.

  5. 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

  6. 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.

  7. Quantum Dynamics Study of the Isotopic Effect on Capture Reactions: HD, D2 + CH3

    NASA Technical Reports Server (NTRS)

    Wang, Dunyou; Kwak, Dochan (Technical Monitor)

    2002-01-01

    Time-dependent wave-packet-propagation calculations are reported for the isotopic reactions, HD + CH3 and D2 + CH3, in six degrees of freedom and for zero total angular momentum. Initial state selected reaction probabilities for different initial rotational-vibrational states are presented in this study. This study shows that excitations of the HD(D2) enhances the reactivities; whereas the excitations of the CH3 umbrella mode have the opposite effects. This is consistent with the reaction of H2 + CH3. The comparison of these three isotopic reactions also shows the isotopic effects in the initial-state-selected reaction probabilities. The cumulative reaction probabilities (CRP) are obtained by summing over initial-state-selected reaction probabilities. The energy-shift approximation to account for the contribution of degrees of freedom missing in the six dimensionality calculation is employed to obtain approximate full-dimensional CRPs. The rate constant comparison shows H2 + CH3 reaction has the biggest reactivity, then HD + CH3, and D2 + CH3 has the smallest.

  8. Dynamical effects in dissociative adsorption: Quantum state-resolved studies of H(2) scattering from Pd and Cu

    NASA Astrophysics Data System (ADS)

    Gostein, Michael

    The effects of molecular rotation and vibration in the dynamics of H2 scattering from Pd(111) and Cu(110) were studied using molecular beam and laser spectroscopy techniques. These studies test state-of-the- art theoretical simulations of molecule-surface interactions, a fundamental understanding of which is relevant to diverse fields in science and technology. Experiments on the rotational state dependence of H2 dissociation on Pd(111) were motivated by recent theoretical results concerning the concept of dynamical steering. This concept has been invoked to explain the enhancement of sticking at low translational energy for H2 incident on certain metals. It suggests that sticking should also be enhanced for low rotational energy in these systems. The experiments presented here qualitatively confirm this prediction. For incident translational energies from 31- 95 meV, the H2/Pd(111) sticking coefficient goes down as the rotational quantum number J is raised from 0 to 3. It then increases for J = 4 and 5, which is consistent with rotational energy also helping directly overcome the activation barrier. A fraction of the scattered H2 molecules are also rotationally excited. This occurs directly upon scattering but is activated by the surface temperature, not the incident translational energy. This behavior is not explained by current theoretical treatments and requires further exploration. Experiments on the vibrational state dependence of H2 scattering from Cu(110) and Pd(111) were motivated by continued considerations of activation barriers to dissociative adsorption, since vibrational energy assists in surmounting barriers which occur 'late' along the reaction path. The survival probability of H2 in the rovibrational state (v = 1, J = 1), prepared by stimulated Raman scattering, was measured for scattering from each surface. In both cases the (v = 1, J = 1) survival probability is smaller than that of the ground vibrational state, in accord with expectations for a

  9. Dynamics of the Anderson model for dilute magnetic alloys: A quantum Monte Carlo and maximum entropy study

    SciTech Connect

    Silver, R.N.; Gubernatis, J.E.; Sivia, D.S. ); Jarrell, M. . Dept. of Physics)

    1990-01-01

    In this article we describe the results of a new method for calculating the dynamical properties of the Anderson model. QMC generates data about the Matsubara Green's functions in imaginary time. To obtain dynamical properties, one must analytically continue these data to real time. This is an extremely ill-posed inverse problem similar to the inversion of a Laplace transform from incomplete and noisy data. Our method is a general one, applicable to the calculation of dynamical properties from a wide variety of quantum simulations. We use Bayesian methods of statistical inference to determine the dynamical properties based on both the QMC data and any prior information we may have such as sum rules, symmetry, high frequency limits, etc. This provides a natural means of combining perturbation theory and numerical simulations in order to understand dynamical many-body problems. Specifically we use the well-established maximum entropy (ME) method for image reconstruction. We obtain the spectral density and transport coefficients over the entire range of model parameters accessible by QMC, with data having much larger statistical error than required by other proposed analytic continuation methods.

  10. Time dependent quantum dynamics study of the Ne+H{sub 2}{sup +}(v=0-4){yields}NeH{sup +}+H proton transfer reaction

    SciTech Connect

    Mayneris, Jordi; Gonzalez, Miguel

    2008-05-21

    The Ne+H{sub 2}{sup +}{yields}NeH{sup +}+H proton transfer reaction was studied using the time dependent real wave packet quantum dynamics method at the helicity decoupling level, considering the H{sub 2}{sup +} molecular ion in the (v=0-4, j=0) vibrorotational states and a wide collision energy interval. The calculated reaction probabilities and reaction cross sections were in a rather good agreement with reanalyzed previous exact quantum dynamics results, where a much smaller collision energy interval was considered. Also, a quite good agreement with experimental data was found. These results suggested the adequacy of the approach used here to describe this and related systems.

  11. Determination of absolute configuration in chiral solvents with nuclear magnetic resonance. A combined molecular dynamics/quantum chemical study.

    PubMed

    Kessler, Jiří; Dračínský, Martin; Bouř, Petr

    2015-05-28

    Nuclear magnetic resonance (NMR) spectroscopy is omnipresent in chemical analysis. However, chirality of a molecule can only be detected indirectly by NMR, e.g., by monitoring its interaction with another chiral object. In the present study, we investigate the spectroscopic behavior of chiral molecules placed into a chiral solvent. In this case, the solvent-solute interaction is much weaker, but the application range of such NMR analysis is wider than for a specific chemical shift agent. Two alcohols and an amine were used as model systems, and differences in NMR chemical shifts dependent on the solute-solvent chirality combination were experimentally detected. Combined quantum mechanic/molecular mechanic (QM/MM) computations were applied to reveal the underlying solute-solvent interactions. NMR shielding was calculated using the density functional theory (DFT). While the experimental observations could not be reproduced quantitatively, the modeling provided a qualitative agreement and detailed insight into the essence of solvent-solute chiral interactions. The potentials of mean force (PMF) obtained using molecular dynamics (MD) and the weighted histogram analysis method (WHAM) indicate that the chiral interaction brings about differences in conformer ratios, which are to a large extent responsible for the NMR shifts. The MD results also predicted slight changes in the solvent structure, including the radial distribution function (RDF), to depend on the solvent/solute chirality combination. Apart from the conformer distribution, an effective average solvent electrostatic field was tested as another major factor contributing to the chiral NMR effect. The possibility to simulate spectral effects of chiral solvents from the first-principles opens up the way to NMR spectroscopic determination of the absolute configuration for a larger scale of compounds, including those not forming specific complexes. PMID:25411905

  12. 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

  13. 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.

  14. 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.

  15. Quantum Monte Carlo estimation of complex-time correlations for the study of the ground-state dynamic structure function.

    PubMed

    Rota, R; Casulleras, J; Mazzanti, F; Boronat, J

    2015-03-21

    We present a method based on the path integral Monte Carlo formalism for the calculation of ground-state time correlation functions in quantum systems. The key point of the method is the consideration of time as a complex variable whose phase δ acts as an adjustable parameter. By using high-order approximations for the quantum propagator, it is possible to obtain Monte Carlo data all the way from purely imaginary time to δ values near the limit of real time. As a consequence, it is possible to infer accurately the spectral functions using simple inversion algorithms. We test this approach in the calculation of the dynamic structure function S(q, ω) of two one-dimensional model systems, harmonic and quartic oscillators, for which S(q, ω) can be exactly calculated. We notice a clear improvement in the calculation of the dynamic response with respect to the common approach based on the inverse Laplace transform of the imaginary-time correlation function. PMID:25796238

  16. 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.

  17. 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.

  18. 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

  19. 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.

  20. 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.

  1. 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.

  2. Theoretical study of quantum molecular reaction dynamics and of the effects of intense laser radiation on a diatomic molecule

    SciTech Connect

    Dardi, P.S.

    1984-11-01

    Within the very broad field of molecular dynamics, we have concentrated on two simple yet important systems. The systems are simple enough so that they are adequately described with a single Born-Oppenheimer potential energy surface and that the dynamics can be calculated accurately. They are important because they give insight into solving more complicated systems. First we discuss H + H/sub 2/ reactive scattering. We present an exact formalism for atom-diatom reactive scattering which avoids the problem of finding a coordinate system appropriate for both reactants and products. We present computational results for collinear H + H/sub 2/ reactive scattering which agree very well with previous calculations. We also present a coupled channel distorted wave Born approximation for atom-diatom reactive scattering which we show is a first order approximation to our exact formalism. We present coupled channel DWBA results for three dimensional H + H/sub 2/ reactive scattering. The second system is an isolated HF molecule in an intense laser field. Using classical trajectories and quantum dynamics, we look at energy absorbed and transition probabilities as a function of the laser pulse time and also averaged over the pulse time. Calculations are performed for both rotating and nonrotating HF. We examine one and two photon absorption about the fundamental frequency, multiphoton absorption, and overtone absorption. 127 references, 31 figures, 12 tables.

  3. 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.

  4. 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.

  5. 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

  6. 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.

  7. 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

  8. The HD molecule in small and medium cages of clathrate hydrates: Quantum dynamics studied by neutron scattering measurements and computation

    SciTech Connect

    Colognesi, Daniele; Celli, Milva; Ulivi, Lorenzo; Powers, Anna; Xu, Minzhong; Bačić, Zlatko

    2014-10-07

    We report inelastic neutron scattering (INS) measurements on molecular hydrogen deuteride (HD) trapped in binary cubic (sII) and hexagonal (sH) clathrate hydrates, performed at low temperature using two different neutron spectrometers in order to probe both energy and momentum transfer. The INS spectra of binary clathrate samples exhibit a rich structure containing sharp bands arising from both the rotational transitions and the rattling modes of the guest molecule. For the clathrates with sII structure, there is a very good agreement with the rigorous fully quantum simulations which account for the subtle effects of the anisotropy, angular and radial, of the host cage on the HD microscopic dynamics. The sH clathrate sample presents a much greater challenge, due to the uncertainties regarding the crystal structure, which is known only for similar crystals with different promoter, but nor for HD (or H{sub 2}) plus methyl tert-butyl ether (MTBE-d12)

  9. Full-dimensional quantum dynamics study of vinylidene-acetylene isomerization: a scheme using the normal mode Hamiltonian.

    PubMed

    Ren, Yinghui; Li, Bin; Bian, Wensheng

    2011-02-14

    Full-dimensional quantum dynamics calculations of vinylidene-acetylene isomerization are performed and the state-specific resonance decay lifetimes of vinylidene(-d(2)) are computed. The theoretical scheme is a combination of several methods: normal coordinates are chosen to describe the nuclear motion of vinylidene, with both the parity and permutation symmetry exploited; phase space optimization in combination with physical considerations is used to generate an efficient discrete variable representation; the reaction coordinate is defined by us according to the three most relevant normal coordinates, along which a kind of optimal complex absorbing potential is imposed; the preconditioned inexact spectral transform method combined with an efficient preconditioner is employed to extract the energies and lifetimes of vinylidene. The overall computation is efficient. The computed energy levels generally agree with experiment well, and several state-specific lifetimes are reported for the first time. PMID:21186383

  10. 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

  11. 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

  12. 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.

  13. 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.

  14. 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

  15. Quantum dynamics study of the X + O2 reactions on the CHIPR potential energy surface: X = Mu, H, D, T

    NASA Astrophysics Data System (ADS)

    Teixidor, Marc Moix; Varandas, António J. C.

    2015-10-01

    Time-independent quantum reactive scattering studies are performed for the X + O2 → OX + O reactions, where X = Mu, H, D and T are atomic hydrogen isotopes, using the accurate CHIPR potential energy surface (Varandas, 2013) and the popular ABC code. J-shifting thermal rate coefficients have been computed, thence extending our recently reported (Teixidor and Varandas, 2015) values for the reaction H (2 S) +O2 (3Σg-) → OH (2 Π) + O (3 P). The results are compared with each other and the best experimental and theoretical data available in the literature, with the effect of isotopic substitution on state-specific rate constants being highlighted.

  16. Lattice constants of pure methane and carbon dioxide hydrates at low temperatures. Implementing quantum corrections to classical molecular dynamics studies

    NASA Astrophysics Data System (ADS)

    Costandy, Joseph; Michalis, Vasileios K.; Tsimpanogiannis, Ioannis N.; Stubos, Athanassios K.; Economou, Ioannis G.

    2016-03-01

    We introduce a simple correction to the calculation of the lattice constants of fully occupied structure sI methane or carbon dioxide pure hydrates that are obtained from classical molecular dynamics simulations using the TIP4PQ/2005 water force field. The obtained corrected lattice constants are subsequently used in order to obtain isobaric thermal expansion coefficients of the pure gas hydrates that exhibit a trend that is significantly closer to the experimental behavior than previously reported classical molecular dynamics studies.

  17. Full-Dimensional Quantum Dynamical Studies of the Cl + HOD → HCl/DCl + OD/OH Reaction: Bond Selectivity and Isotopic Branching Ratio.

    PubMed

    Song, Hongwei; Lee, Soo-Ying; Lu, Yunpeng; Guo, Hua

    2015-12-17

    Full-dimensional quantum dynamical calculations are carried out to study the mode specificity, bond selectivity, and isotopic branching ratio of the Cl + HOD reaction on an accurate global potential energy surface. Total reaction cross sections have been computed for several low-lying vibrational states of HOD. Our results confirm the experimental observed vibrationally promoted bond cleavage, in which the breaking of the OH(OD) bond is strongly enhanced by the OH(OD) excitation. These results are rationalized by the recently proposed sudden vector projection model. In addition, the OH/OD branching ratio as a function of energy is investigated and rationalized by a reorientation effect. PMID:26244377

  18. 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.

  19. 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.

  20. 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.

  1. 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.

  2. 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.

  3. 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

  4. 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.

  5. 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.

  6. 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.

  7. 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.

  8. 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.

  9. Study on dynamics of photoexcited charge injection and trapping in CdS quantum dots sensitized TiO2 nanowire array film electrodes

    NASA Astrophysics Data System (ADS)

    Pang, Shan; Cheng, Ke; Yuan, Zhanqiang; Xu, Suyun; Cheng, Gang; Du, Zuliang

    2014-05-01

    The photoexcited electrons transfer dynamics of the CdS quantum dots (QDs) deposited in TiO2 nanowire array films are studied using surface photovoltage (SPV) and transient photovoltage (TPV) techniques. By comparing the SPV results with different thicknesses of QDs layers, we can separate the dynamic characteristics of photoexcited electrons injection and trapping. It is found that the TPV signals of photoexcited electrons trapped in the CdS QDs occur at timescales of about 2 × 10-8 s, which is faster than that of the photoexcited electrons injected from CdS into TiO2. More than 90 nm of the thickness of the CdS QDs layer will seriously affect the photoexcited electrons transfer and injection.

  10. Study on dynamics of photoexcited charge injection and trapping in CdS quantum dots sensitized TiO{sub 2} nanowire array film electrodes

    SciTech Connect

    Pang, Shan; Cheng, Ke; Yuan, Zhanqiang; Xu, Suyun; Cheng, Gang; Du, Zuliang

    2014-05-19

    The photoexcited electrons transfer dynamics of the CdS quantum dots (QDs) deposited in TiO{sub 2} nanowire array films are studied using surface photovoltage (SPV) and transient photovoltage (TPV) techniques. By comparing the SPV results with different thicknesses of QDs layers, we can separate the dynamic characteristics of photoexcited electrons injection and trapping. It is found that the TPV signals of photoexcited electrons trapped in the CdS QDs occur at timescales of about 2 × 10{sup −8} s, which is faster than that of the photoexcited electrons injected from CdS into TiO{sub 2}. More than 90 nm of the thickness of the CdS QDs layer will seriously affect the photoexcited electrons transfer and injection.

  11. 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.

  12. Lattice constants of pure methane and carbon dioxide hydrates at low temperatures. Implementing quantum corrections to classical molecular dynamics studies.

    PubMed

    Costandy, Joseph; Michalis, Vasileios K; Tsimpanogiannis, Ioannis N; Stubos, Athanassios K; Economou, Ioannis G

    2016-03-28

    We introduce a simple correction to the calculation of the lattice constants of fully occupied structure sI methane or carbon dioxide pure hydrates that are obtained from classical molecular dynamics simulations using the TIP4PQ/2005 water force field. The obtained corrected lattice constants are subsequently used in order to obtain isobaric thermal expansion coefficients of the pure gas hydrates that exhibit a trend that is significantly closer to the experimental behavior than previously reported classical molecular dynamics studies. PMID:27036466

  13. 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.

  14. 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.

  15. 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.

  16. 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.

  17. 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

  18. Quantum Mechanical and Molecular Dynamics Studies of the Reaction Mechanism of the Nucleophilic Substitution at the Si Atom.

    PubMed

    Matsubara, Toshiaki; Ito, Tomoyoshi

    2016-05-01

    The mechanism of the nucleophilic substitution at the Si atom, SiH3Cl + Cl*(-) → SiH3Cl* + Cl(-), is examined by both quantum mechanical (QM) and molecular dynamics (MD) methods. This reaction proceeds by two steps with the inversion or retention of the configuration passing through an intermediate with the trigonal bipyramid (TBP) structure, although the conventional SN2 reaction at the C atom proceeds by one step with the inversion of the configuration passing through a transition state with the TBP structure. We followed by the QM calculations all the possible paths of the substitution reaction that undergo the TBP intermediates with the cis and trans forms produced by the frontside and backside attacks of Cl(-). As a result, it was thought that TBPcis1 produced with a high probability is readily transformed to the energetically more stable TBPtrans. This fact was also shown by the MD simulations. In order to obtain more information concerning the trajectory of Cl(-) on the dissociation from TBPtrans, which we cannot clarify on the basis of the energy profile determined by the QM method, the MD simulations with and without the water solvent were conducted and analyzed in detail. The QM-MD simulations without the water solvent revealed that the dissociation of Cl(-) from TBPtrans occurs without passing through TBPcis1'. The ONIOM-MD simulations with the water solvent further suggested that the thermal fluctuation of the water solvent significantly affects the oscillation of the kinetic and potential energies of the substrate to facilitate the isomerization of the TBP intermediate from the cis form to the trans form and the subsequent dissociation of Cl(-) from TBPtrans. PMID:27046773

  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. 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.

  1. Quantum Dynamics Scattering Study of AB+CDE Reactions: A Seven Dimensional Treatment for the H2+C2H Reaction

    NASA Technical Reports Server (NTRS)

    Wang, Dunyou

    2003-01-01

    A time-dependent wave-packet approach is presented for the quantum dynamics study of the AB+CDE reaction system for zero total angular momentum. A seven-degree-of-freedom calculation is employed to study the chemical reaction of H2+C2H yields H + C2H2 by treating C2H as a linear molecule. Initial state selected reaction probabilities are presented for various initial ro-vibrational states. This study shows that vibrational excitation of H2 enhances the reaction probability, whereas the excitation of C2H has only a small effect on the reactivity. An integral cross section is also reported for the initial ground states of H2 and C2H. The theoretical and experimental results agree with each other very well when the calculated seven dimensional results are adjusted to account for the lower transition state barrier heights found in recent ab initio calculations.

  2. 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.

  3. 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.

  4. Intersatellite quantum communication feasibility study

    NASA Astrophysics Data System (ADS)

    Tomaello, Andrea; Dall'Arche, Alberto; Naletto, Giampiero; Villoresi, Paolo

    2011-08-01

    The shift in the Communication paradigm from the bit to the qubit is increasingly exploited in terrestrial long range links and networks, with strong potentials in secure communications, quantum computing and metrology. The space-to-ground quantum key distribution was also considered as feasible. A new different scenario for the quantum communications is that of the intersatellite link. In this study we focus on the extension of intersatellite communications into the quantum domain. The long distances involved and the fast relative motion are severe constraints, partially compensated by the absence of beam degradation due to the propagation in the atmosphere as well as the relatively low background noise level. We address the conception of the optical terminal and the predicted performances in the case of constellations of LEO and MEO satellite including the quantum communications and quantum teleportation.

  5. 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).

  6. 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

  7. Computing UV/vis spectra using a combined molecular dynamics and quantum chemistry approach: bis-triazin-pyridine (BTP) ligands studied in solution.

    PubMed

    Höfener, Sebastian; Trumm, Michael; Koke, Carsten; Heuser, Johannes; Ekström, Ulf; Skerencak-Frech, Andrej; Schimmelpfennig, Bernd; Panak, Petra J

    2016-03-21

    We report a combined computational and experimental study to investigate the UV/vis spectra of 2,6-bis(5,6-dialkyl-1,2,4-triazin-3-yl)pyridine (BTP) ligands in solution. In order to study molecules in solution using theoretical methods, force-field parameters for the ligand-water interaction are adjusted to ab initio quantum chemical calculations. Based on these parameters, molecular dynamics (MD) simulations are carried out from which snapshots are extracted as input to quantum chemical excitation-energy calculations to obtain UV/vis spectra of BTP ligands in solution using time-dependent density functional theory (TDDFT) employing the Tamm-Dancoff approximation (TDA). The range-separated CAM-B3LYP functional is used to avoid large errors for charge-transfer states occurring in the electronic spectra. In order to study environment effects with theoretical methods, the frozen-density embedding scheme is applied. This computational procedure allows to obtain electronic spectra calculated at the (range-separated) DFT level of theory in solution, revealing solvatochromic shifts upon solvation of up to about 0.6 eV. Comparison to experimental data shows a significantly improved agreement compared to vacuum calculations and enables the analysis of relevant excitations for the line shape in solution. PMID:26907588

  8. 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.

  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. 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.

  13. 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.

  14. 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

  15. 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.

  16. 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.

  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. 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

  20. 5D quantum dynamics of the H{sub 2}@SWNT system: Quantitative study of the rotational-translational coupling

    SciTech Connect

    Mondelo-Martell, M.; Huarte-Larrañaga, F.

    2015-02-28

    The dynamics of the dihydrogen molecule when confined in carbon nanotubes with different chiralities and diameters are studied by using a 5 dimensional model considering the most relevant degrees of freedom of the system. The nuclear eigenstates are calculated for an (8,0) and a (5,0) carbon nanotubes by the State-Average Multiconfigurational Time-dependent Hartree, and then studied using qualitative tools (mapping of the total wave functions onto given subspaces) and more rigorous analysis (different kinds of overlaps with reference functions). The qualitative analysis is seen to fail due to a strong coupling between the internal and translational degrees of freedom. Using more accurate tools allows us to gain a deeper insight into the behaviour of confined species.

  1. 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

  2. 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.

  3. 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

    , approximation applies. When strong coupling or long environmental relaxation times make memory effects important for a realistic description of the dynamics, new strategies are asked for and the assessment of the general structure of non-Markovian dynamical equations for realistic systems is a crucial issue. The impact of quantum phenomena such as coherence and entanglement in biology has recently started to be considered as a possible source of the high efficiency of certain biological mechanisms, including e.g. light harvesting in photosynthesis and enzyme catalysis. In this effort, the relatively unknown territory of driven open quantum systems is being explored from various directions, with special attention to the creation and stability of coherent structures away from thermal equilibrium. These investigations are likely to advance our understanding of the scope and role of quantum mechanics in living systems; at the same time they provide new ideas for the developments of next generations of devices implementing highly efficient energy harvesting and conversion. The third section concerns experimental studies that are currently being pursued. Multidimensional nonlinear spectroscopy, in particular, has played an important role in enabling experimental detection of the signatures of coherence. Recent remarkable results suggest that coherence—both electronic and vibrational—survive for substantial timescales even in complex biological systems. The papers reported in this issue describe work at the forefront of this field, where researchers are seeking a detailed understanding of the experimental signatures of coherence and its implications for light-induced processes in biology and chemistry.

  4. 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.

  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. 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

  8. 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.

  9. 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.

  10. 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].

  11. 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.

  12. 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.

  13. Quantum dynamical study of the H2 and D2 dissociative adsorption and diffraction from the NiAl (110) alloy surface

    NASA Astrophysics Data System (ADS)

    Rivière, P.; Somers, M. F.; Kroes, G. J.; Martín, F.

    2006-05-01

    We present quantum dynamics calculations of dissociative adsorption and elastic and rotationally inelastic diffraction of H2 and D2 molecules from the NiAl (110) alloy surface using a six-dimensional potential energy surface obtained with density functional theory (DFT), employing the PW91 generalized gradient approximation. Good agreement with the existing experimental data for both sticking and diffraction is found, thus showing that the electronically adiabatic, rigid-surface model incorporating motion in all H2 degrees of freedom accurately describes the H2/NiAl (110) system with the DFT potential employed. The present results confirm previous classical dynamics predictions such as the variation of the sticking coefficient with incidence energy or the importance of both in-plane and out-of-plane (elastic and rotationally inelastic) diffraction below the dissociation threshold. Nevertheless, quantum interference effects, not represented in classical dynamics calculations, lead to structures in the sticking probability near threshold that are not observed in the classical calculations. In the case of diffraction, very good agreement between theory and experiment has been found for specular, in-plane, and out-of-plane elastic diffraction peaks. In the latter case, quantum dynamics gives a more accurate overall description than classical dynamics, which, however, does a quite reasonable job and predicts the main peaks.

  14. 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

  15. 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.

  16. 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

  17. Full-dimensional quantum dynamics study of the H2 + C2H → H + C2H2 reaction on an ab initio potential energy surface.

    PubMed

    Chen, Liuyang; Shao, Kejie; Chen, Jun; Yang, Minghui; Zhang, Dong H

    2016-05-21

    This work performs a time-dependent wavepacket study of the H2 + C2H → H + C2H2 reaction on a new ab initio potential energy surface (PES). The PES is constructed using neural network method based on 68 478 geometries with energies calculated at UCCSD(T)-F12a/aug-cc-pVTZ level and covers H2 + C2H↔H + C2H2, H + C2H2 → HCCH2, and HCCH2 radial isomerization reaction regions. The reaction dynamics of H2 + C2H → H + C2H2 are investigated using full-dimensional quantum dynamics method. The initial-state selected reaction probabilities are calculated for reactants in eight vibrational states. The calculated results showed that the H2 vibrational excitation predominantly enhances the reactivity while the excitation of bending mode of C2H slightly inhibits the reaction. The excitations of two stretching modes of C2H molecule have negligible effect on the reactivity. The integral cross section is calculated with J-shift approximation and the mode selectivity in this reaction is discussed. The rate constants over 200-2000 K are calculated and agree well with the experimental measured values. PMID:27208951

  18. Full-dimensional quantum dynamics study of the H2 + C2H → H + C2H2 reaction on an ab initio potential energy surface

    NASA Astrophysics Data System (ADS)

    Chen, Liuyang; Shao, Kejie; Chen, Jun; Yang, Minghui; Zhang, Dong H.

    2016-05-01

    This work performs a time-dependent wavepacket study of the H2 + C2H → H + C2H2 reaction on a new ab initio potential energy surface (PES). The PES is constructed using neural network method based on 68 478 geometries with energies calculated at UCCSD(T)-F12a/aug-cc-pVTZ level and covers H2 + C2H↔H + C2H2, H + C2H2 → HCCH2, and HCCH2 radial isomerization reaction regions. The reaction dynamics of H2 + C2H → H + C2H2 are investigated using full-dimensional quantum dynamics method. The initial-state selected reaction probabilities are calculated for reactants in eight vibrational states. The calculated results showed that the H2 vibrational excitation predominantly enhances the reactivity while the excitation of bending mode of C2H slightly inhibits the reaction. The excitations of two stretching modes of C2H molecule have negligible effect on the reactivity. The integral cross section is calculated with J-shift approximation and the mode selectivity in this reaction is discussed. The rate constants over 200-2000 K are calculated and agree well with the experimental measured values.

  19. 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.

  20. A full-dimensional quantum dynamics study of the mode specificity in the H + HOD abstraction reaction.

    PubMed

    Fu, Bina; Zhang, Dong H

    2015-02-14

    We employ the initial state-selected time-dependent wave packet approach to an atom-triatom reaction to study the H + HOD → OH + HD/OD + H2 reaction without the centrifugal sudden approximation, based on an accurate potential energy surface which was recently developed by neural network fitting to high level ab initio energy points. The total reaction probabilities and integral cross sections, which are the exact coupled-channel results, are calculated for the HOD reactant initially in the ground and several vibrationally excited states, including the bending excited state, OD stretching excited states, OH stretching excited states, and combined excitations of them. The reactivity enhancements from different initial states of HOD are presented, which feature strong bond-selective effects of the reaction dynamics. The current results for the product branching ratios, reactivity enhancements, and relative cross sections are largely improved over the previous calculations, in quantitatively good agreement with experiment. The thermal rate constant for the title reaction and the contributions from individual vibrational states of HOD are also obtained. PMID:25681913

  1. A full-dimensional quantum dynamics study of the mode specificity in the H + HOD abstraction reaction

    SciTech Connect

    Fu, Bina Zhang, Dong H.

    2015-02-14

    We employ the initial state-selected time-dependent wave packet approach to an atom-triatom reaction to study the H + HOD → OH + HD/OD + H{sub 2} reaction without the centrifugal sudden approximation, based on an accurate potential energy surface which was recently developed by neural network fitting to high level ab initio energy points. The total reaction probabilities and integral cross sections, which are the exact coupled-channel results, are calculated for the HOD reactant initially in the ground and several vibrationally excited states, including the bending excited state, OD stretching excited states, OH stretching excited states, and combined excitations of them. The reactivity enhancements from different initial states of HOD are presented, which feature strong bond-selective effects of the reaction dynamics. The current results for the product branching ratios, reactivity enhancements, and relative cross sections are largely improved over the previous calculations, in quantitatively good agreement with experiment. The thermal rate constant for the title reaction and the contributions from individual vibrational states of HOD are also obtained.

  2. 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.

  3. 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.

  4. Electronic couplings and on-site energies for hole transfer in DNA: systematic quantum mechanical/molecular dynamic study.

    PubMed

    Voityuk, Alexander A

    2008-03-21

    The electron hole transfer (HT) properties of DNA are substantially affected by thermal fluctuations of the pi stack structure. Depending on the mutual position of neighboring nucleobases, electronic coupling V may change by several orders of magnitude. In the present paper, we report the results of systematic QM/molecular dynamic (MD) calculations of the electronic couplings and on-site energies for the hole transfer. Based on 15 ns MD trajectories for several DNA oligomers, we calculate the average coupling squares V(2) and the energies of basepair triplets XG(+)Y and XA(+)Y, where X, Y=G, A, T, and C. For each of the 32 systems, 15,000 conformations separated by 1 ps are considered. The three-state generalized Mulliken-Hush method is used to derive electronic couplings for HT between neighboring basepairs. The adiabatic energies and dipole moment matrix elements are computed within the INDO/S method. We compare the rms values of V with the couplings estimated for the idealized B-DNA structure and show that in several important cases the couplings calculated for the idealized B-DNA structure are considerably underestimated. The rms values for intrastrand couplings G-G, A-A, G-A, and A-G are found to be similar, approximately 0.07 eV, while the interstrand couplings are quite different. The energies of hole states G(+) and A(+) in the stack depend on the nature of the neighboring pairs. The XG(+)Y are by 0.5 eV more stable than XA(+)Y. The thermal fluctuations of the DNA structure facilitate the HT process from guanine to adenine. The tabulated couplings and on-site energies can be used as reference parameters in theoretical and computational studies of HT processes in DNA. PMID:18361616

  5. Non-Markovian dynamics in chiral quantum networks with spins and photons

    NASA Astrophysics Data System (ADS)

    Ramos, Tomás; Vermersch, Benoît; Hauke, Philipp; Pichler, Hannes; Zoller, Peter

    2016-06-01

    We study the dynamics of chiral quantum networks consisting of nodes coupled by unidirectional or asymmetric bidirectional quantum channels. In contrast to familiar photonic networks where driven two-level atoms exchange photons via 1D photonic nanostructures, we propose and study a setup where interactions between the atoms are mediated by spin excitations (magnons) in 1D X X spin chains representing spin waveguides. While Markovian quantum network theory eliminates quantum channels as structureless reservoirs in a Born-Markov approximation to obtain a master equation for the nodes, we are interested in non-Markovian dynamics. This arises from the nonlinear character of the dispersion with band-edge effects, and from finite spin propagation velocities leading to time delays in interactions. To account for the non-Markovian dynamics we treat the quantum degrees of freedom of the nodes and connecting channel as a composite spin system with the surrounding of the quantum network as a Markovian bath, allowing for an efficient solution with time-dependent density matrix renormalization-group techniques. We illustrate our approach showing non-Markovian effects in the driven-dissipative formation of quantum dimers, and we present examples for quantum information protocols involving quantum state transfer with engineered elements as basic building blocks of quantum spintronic circuits.

  6. 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.

  7. 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

  8. Neutron Crystallography, Molecular Dynamics, and Quantum Mechanics Studies of the Nature of Hydrogen Bonding in Cellulose I beta

    Technology Transfer Automated Retrieval System (TEKTRAN)

    In the crystal structure of cellulose Ibeta, disordered hydrogen (H) bonding can be represented by the average of two mutually exclusive H bonding schemes that have been designated A and B. An unanswered question is whether A and B interconvert dynamically, or whether they are static but present in ...

  9. Decoherence dynamics of two charge qubits in vertically coupled quantum dots

    SciTech Connect

    Ben Chouikha, W.; Bennaceur, R.; Jaziri, S.

    2007-12-15

    The decoherence dynamics of two charge qubits in a double quantum dot is investigated theoretically. We consider the quantum dynamics of two interacting electrons in a vertically coupled quantum dot driven by an external electric field. We derive the equations of motion for the density matrix, in which the presence of an electron confined in the double dot represents one qubit. A Markovian approach to the dynamical evolution of the reduced density matrix is adopted. We evaluate the concurrence of two qubits in order to study the effect of acoustic phonons on the entanglement. We also show that the disentanglement effect depends on the double dot parameters and increases with the temperature.

  10. Dynamic sensitivity of photon-dressed atomic ensemble with quantum criticality

    SciTech Connect

    Huang Jinfeng; Kuang Leman; Li Yong; Liao Jieqiao; Sun, C. P.

    2009-12-15

    We study the dynamic sensitivity of an atomic ensemble dressed by a single-mode cavity field (called a photon-dressed atomic ensemble), which is described by the Dicke model near the quantum critical point. It is shown that when an extra atom in a pure initial state passes through the cavity, the photon-dressed atomic ensemble will experience a quantum phase transition showing an explicit sudden change in its dynamics characterized by the Loschmidt echo of this quantum critical system. With such dynamic sensitivity, the Dicke model can resemble the cloud chamber for detecting a flying particle by the enhanced trajectory due to the classical phase transition.

  11. Nonadiabatic quantum dynamics of Br 2 in solid Ar: A four-dimensional study of the B to C state predissociation

    NASA Astrophysics Data System (ADS)

    Borowski, A.; Kühn, O.

    2008-05-01

    Quantum dynamics simulations are performed for a diatomics-in-molecules based model of Br 2 in solid Ar which incorporates four nuclear degrees of freedom and four electronic states. The nuclear motions comprise two large amplitude coordinates describing the Br 2 bond distance and an effective symmetry-preserving matrix mode. Two symmetry-lowering harmonic modes are added in the spirit of linear vibronic coupling theory. Initiating the dynamics on the B state by means of an ultrafast laser pulse, nonadiabatic transitions to the two degenerate C states are monitored and the effect of vibrational preexcitation in the electronic ground state is investigated.

  12. An Eight-Degree-of-Freedom, Time-Dependent Quantum Dynamics Study for the H₂+C₂H Reaction on a New Modified potential Energy Surface

    SciTech Connect

    Wang, Dunyou; Huo, Winifred M.

    2007-10-21

    An eight dimensional time-dependent quantum dynamics wavepacket approach is performed for the study of the H₂+C₂H ! H + C₂H₂ reaction system on a new modified potential energy surface (PES) [Chem. Phys. Lett. 409, 249 (2005)]. This new potential energy surface is obtained by modifying Wang and Bowman's old PES [ J. Chem. Phys. 101, 8646 (1994)] based on the new ab initio calculation. This new modified PES has a much lower transition state barrier height at 2.29 kcal/mol than Wang and Bowman's old PES at 4.3 kcal/mol. This study shows the reactivity for this diatom-triatom reaction system is enchanced by vibrational excitations of H₂; whereas, the vibrational excitations of C₂H only have a small effect on the reactivity. Furthermore, the bending excitations of C₂H, comparing to the ground state reaction probability, hinder the reactivity. The comparison of the rate constant between this calculation and experimental results agree with each other very well. This comparison indicates that the new modified PES corrects the large barrier height problem in Wang and Bowman's old PES.

  13. 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.

  14. 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

  15. 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.

  16. 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.

  17. 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.

  18. 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.

  19. Laser-induced dissociation dynamics of triatomic molecule in electronic excited states: A full-dimensional quantum mechanics study.

    PubMed

    Sun, Zhaopeng; Yang, Chuanlu; Zheng, Yujun

    2015-12-14

    We present a detailed theoretical approach to investigate the laser-induced dissociation dynamics of a triatomic molecule on its electronic excited state in full dimensional case. In this method, the time evolution of the time-dependent system is propagated via combined the split operator method and the expansion of Chebyshev polynomials (or short-time Chebyshev propagation) and the system wave functions are expanded in terms of molecular rotational bases. As an example of the application of this formalism, the dissociation dynamics of H3(+)→H2(+)+H induced by ultrashort UV laser pulses are investigated on new Born-Oppenheimer potential energy surfaces. Our numerical results show that the signals of dissociation products will be easier to observe as the increasing of field strength. Driving by a 266 nm laser beam, the calculated central value of kinetic-energy-release is 2.04 eV which shows excellent agreement with the experimental estimation of 2.1 eV. When the H3(+) ion is rotationally excited, the spatial distribution of product fragments will become well converged. PMID:26671377

  20. Complex Rotation Quantum Dynamic Neural Networks (CRQDNN) using Complex Quantum Neuron (CQN): Applications to time series prediction.

    PubMed

    Cui, Yiqian; Shi, Junyou; Wang, Zili

    2015-11-01

    Quantum Neural Networks (QNN) models have attracted great attention since it innovates a new neural computing manner based on quantum entanglement. However, the existing QNN models are mainly based on the real quantum operations, and the potential of quantum entanglement is not fully exploited. In this paper, we proposes a novel quantum neuron model called Complex Quantum Neuron (CQN) that realizes a deep quantum entanglement. Also, a novel hybrid networks model Complex Rotation Quantum Dynamic Neural Networks (CRQDNN) is proposed based on Complex Quantum Neuron (CQN). CRQDNN is a three layer model with both CQN and classical neurons. An infinite impulse response (IIR) filter is embedded in the Networks model to enable the memory function to process time series inputs. The Levenberg-Marquardt (LM) algorithm is used for fast parameter learning. The networks model is developed to conduct time series predictions. Two application studies are done in this paper, including the chaotic time series prediction and electronic remaining useful life (RUL) prediction. PMID:26277609

  1. (Studies in quantum field theory)

    SciTech Connect

    Not Available

    1990-01-01

    During the period 4/1/89--3/31/90 the theoretical physics group supported by Department of Energy Contract No. AC02-78ER04915.A015 and consisting of Professors Bender and Shrauner, Associate Professor Papanicolaou, Assistant Professor Ogilvie, and Senior Research Associate Visser has made progress in many areas of theoretical and mathematical physics. Professors Bender and Shrauner, Associate Professor Papanicolaou, Assistant Professor Ogilvie, and Research Associate Visser are currently conducting research in many areas of high energy theoretical and mathematical physics. These areas include: strong-coupling approximation; classical solutions of non-Abelian gauge theories; mean-field approximation in quantum field theory; path integral and coherent state representations in quantum field theory; lattice gauge calculations; the nature of perturbation theory in large order; quark condensation in QCD; chiral symmetry breaking; the 1/N expansion in quantum field theory; effective potential and action in quantum field theories, including OCD; studies of the early universe and inflation, and quantum gravity.

  2. 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

  3. Noninertial effects on the quantum dynamics of scalar bosons

    NASA Astrophysics Data System (ADS)

    Castro, Luis B.

    2016-02-01

    The noninertial effect of rotating frames on the quantum dynamics of scalar bosons embedded in the background of a cosmic string is considered. In this work, scalar bosons are described by the Duffin-Kemmer-Petiau (DKP) formalism. Considering the DKP oscillator in this background the combined effects of a rotating frames and cosmic string on the equation of motion, energy spectrum, and DKP spinor are analyzed and discussed in detail. Additionally, the effect of rotating frames on the scalar bosons' localization is studied.

  4. Dynamics of incompatibility of quantum measurements in open systems

    NASA Astrophysics Data System (ADS)

    Addis, Carole; Heinosaari, Teiko; Kiukas, Jukka; Laine, Elsi-Mari; Maniscalco, Sabrina

    2016-02-01

    The nonclassical nature of quantum states, often illustrated using entanglement measures or quantum discord, constitutes a resource for quantum information protocols. However, the nonclassicality of a quantum system cannot be seen as a property of the state alone, as the set of available measurements used to extract information on the system is typically restricted. In this work we study how the nonclassicality of quantum measurements, quantified via their incompatibility, is influenced by quantum noise and how a non-Markovian environment can be useful for maintaining the measurement resources.

  5. 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.

  6. Mode specificity for the dissociative chemisorption of H2O on Cu(111): a quantum dynamics study on an accurately fitted potential energy surface.

    PubMed

    Liu, Tianhui; Zhang, Zhaojun; Fu, Bina; Yang, Xueming; Zhang, Dong H

    2016-03-16

    The mode-specific dynamics for the dissociative chemisorption of H2O on Cu(111) is first investigated by seven-dimensional quantum dynamics calculations, based on an accurately fitted potential energy surface (PES) recently developed by neural network fitting to DFT energy points. It is indicated that excitations in all three vibrational modes have a significant impact on reactivity, which are more efficacious than increasing the translational energy in promoting the reaction, with the largest enhancement for the excitation in the asymmetric stretching mode. There is large discrepancy between the six-dimensional reactivities with fixed azimuthal angles and seven-dimensional results, revealing that the 6D "flat surface" model cannot accurately characterize the reaction dynamics. The azimuthal angle-averaging approach is validated for vibrational excited states of the reactant, where the 7D mode-specific probability can be well reproduced by averaging the 6D azimuthal angle-fixed probabilities over 18 angles. PMID:26941197

  7. 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.

  8. Trajectory-based solution of the nonadiabatic quantum dynamics equations: an on-the-fly approach for molecular dynamics simulations.

    PubMed

    Curchod, Basile F E; Tavernelli, Ivano; Rothlisberger, Ursula

    2011-02-28

    The non-relativistic quantum dynamics of nuclei and electrons is solved within the framework of quantum hydrodynamics using the adiabatic representation of the electronic states. An on-the-fly trajectory-based nonadiabatic molecular dynamics algorithm is derived, which is also able to capture nuclear quantum effects that are missing in the traditional trajectory surface hopping approach based on the independent trajectory approximation. The use of correlated trajectories produces quantum dynamics, which is in principle exact and computationally very efficient. The method is first tested on a series of model potentials and then applied to study the molecular collision of H with H(2) using on-the-fly TDDFT potential energy surfaces and nonadiabatic coupling vectors. PMID:21264437

  9. Quantum-Classical Nonadiabatic Dynamics: Coupled- vs Independent-Trajectory Methods.

    PubMed

    Agostini, Federica; Min, Seung Kyu; Abedi, Ali; Gross, E K U

    2016-05-10

    Trajectory-based mixed quantum-classical approaches to coupled electron-nuclear dynamics suffer from well-studied problems such as the lack of (or incorrect account for) decoherence in the trajectory surface hopping method and the inability of reproducing the spatial splitting of a nuclear wave packet in Ehrenfest-like dynamics. In the context of electronic nonadiabatic processes, these problems can result in wrong predictions for quantum populations and in unphysical outcomes for the nuclear dynamics. In this paper, we propose a solution to these issues by approximating the coupled electronic and nuclear equations within the framework of the exact factorization of the electron-nuclear wave function. We present a simple quantum-classical scheme based on coupled classical trajectories and test it against the full quantum mechanical solution from wave packet dynamics for some model situations which represent particularly challenging problems for the above-mentioned traditional methods. PMID:27030209

  10. 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.

  11. 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.

  12. Time dependent quantum dynamics study of the O{sup +}+H{sub 2}(v=0,j=0){yields}OH{sup +}+H ion-molecule reaction and isotopic variants (D{sub 2},HD)

    SciTech Connect

    Martinez, Rodrigo; Sierra, Jose Daniel; Gray, Stephen K.; Gonzalez, Miguel

    2006-10-28

    The time dependent real wave packet method using the helicity decoupling approximation was used to calculate the cross section evolution with collision energy (excitation function) of the O{sup +}+H{sub 2}(v=0,j=0){yields}OH{sup +}+H reaction and its isotopic variants with D{sub 2} and HD, using the best available ab initio analytical potential energy surface. The comparison of the calculated excitation functions with exact quantum results and experimental data showed that the present quantum dynamics approach is a very useful tool for the study of the selected and related systems, in a quite wide collision energy interval (approximately 0.0-1.1 eV), involving a much lower computational cost than the quantum exact methods and without a significant loss of accuracy in the cross sections.

  13. 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.

  14. 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.

  15. 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

  16. 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.

  17. 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.

  18. 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.

  19. 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.

  20. Accurate numerical verification of the instanton method for macroscopic quantum tunneling: Dynamics of phase slips

    SciTech Connect

    Danshita, Ippei; Polkovnikov, Anatoli

    2010-09-01

    We study the quantum dynamics of supercurrents of one-dimensional Bose gases in a ring optical lattice to verify instanton methods applied to coherent macroscopic quantum tunneling (MQT). We directly simulate the real-time quantum dynamics of supercurrents, where a coherent oscillation between two macroscopically distinct current states occurs due to MQT. The tunneling rate extracted from the coherent oscillation is compared with that given by the instanton method. We find that the instanton method is quantitatively accurate when the effective Planck's constant is sufficiently small. We also find phase slips associated with the oscillations.

  1. A Time-Dependent Quantum Dynamics Study of the H2 + CH3 yields H + CH4 Reaction

    NASA Technical Reports Server (NTRS)

    Wang, Dunyou; Kwak, Dochan (Technical Monitor)

    2002-01-01

    We present a time-dependent wave-packet propagation calculation for the H2 + CH3 yields H + CH4 reaction in six degrees of freedom and for zero total angular momentum. Initial state selected reaction probability for different initial rotational-vibrational states are presented in this study. The cumulative reaction probability (CRP) is obtained by summing over initial-state-selected reaction probability. The energy-shift approximation to account for the contribution of degrees of freedom missing in the 6D calculation is employed to obtain an approximate full-dimensional CRP. Thermal rate constant is compared with different experiment results.

  2. Quantum dynamics of tunneling dominated reactions at low temperatures

    NASA Astrophysics Data System (ADS)

    Hazra, Jisha; Balakrishnan, N.

    2015-05-01

    We report a quantum dynamics study of the Li + HF → LiF + H reaction at low temperatures of interest to cooling and trapping experiments. Contributions from non-zero partial waves are analyzed and results show narrow resonances in the energy dependence of the cross section that survive partial wave summation. The computations are performed using the ABC code and a simple modification of the ABC code that enables separate energy cutoffs for the reactant and product rovibrational energy levels is found to dramatically reduce the basis set size and computational expense. Results obtained using two ab initio electronic potential energy surfaces for the LiHF system show strong sensitivity to the choice of the potential. In particular, small differences in the barrier heights of the two potential surfaces are found to dramatically influence the reaction cross sections at low energies. Comparison with recent measurements of the reaction cross section (Bobbenkamp et al 2011 J. Chem. Phys. 135 204306) shows similar energy dependence in the threshold regime and an overall good agreement with experimental data compared to previous theoretical results. Also, usefulness of a recently introduced method for ultracold reactions that employ the quantum close-coupling method at short-range and the multichannel quantum defect theory at long-range, is demonstrated in accurately evaluating product state-resolved cross sections for D + H2 and H + D2 reactions.

  3. Editorial: Focus on Dynamics and Thermalization in Isolated Quantum Many-Body Systems

    NASA Astrophysics Data System (ADS)

    Cazalilla, M. A.; Rigol, M.

    2010-05-01

    The dynamics and thermalization of classical systems have been extensively studied in the past. However, the corresponding quantum phenomena remain, to a large extent, uncharted territory. Recent experiments with ultracold quantum gases have at last allowed exploration of the coherent dynamics of isolated quantum systems, as well as observation of non-equilibrium phenomena that challenge our current understanding of the dynamics of quantum many-body systems. These experiments have also posed many new questions. How can we control the dynamics to engineer new states of matter? Given that quantum dynamics is unitary, under which conditions can we expect observables of the system to reach equilibrium values that can be predicted by conventional statistical mechanics? And, how do the observables dynamically approach their statistical equilibrium values? Could the approach to equilibrium be hampered if the system is trapped in long-lived metastable states characterized, for example, by a certain distribution of topological defects? How does the dynamics depend on the way the system is perturbed, such as changing, as a function of time and at a given rate, a parameter across a quantum critical point? What if, conversely, after relaxing to a steady state, the observables cannot be described by the standard equilibrium ensembles of statistical mechanics? How would they depend on the initial conditions in addition to the other properties of the system, such as the existence of conserved quantities? The search for answers to questions like these is fundamental to a new research field that is only beginning to be explored, and to which researchers with different backgrounds, such as nuclear, atomic, and condensed-matter physics, as well as quantum optics, can make, and are making, important contributions. This body of knowledge has an immediate application to experiments in the field of ultracold atomic gases, but can also fundamentally change the way we approach and

  4. Quantum walks with dynamical control: graph engineering, initial state preparation and state transfer

    NASA Astrophysics Data System (ADS)

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

    2016-06-01

    Quantum walks are a well-established model for the study of coherent transport phenomena and provide a universal platform in quantum information theory. Dynamically influencing the walker’s evolution gives a high degree of flexibility for studying various applications. Here, we present time-multiplexed finite quantum walks of variable size, the preparation of non-localised input states and their dynamical evolution. As a further application, we implement a state transfer scheme for an arbitrary input state to two different output modes. The presented experiments rely on the full dynamical control of a time-multiplexed quantum walk, which includes adjustable coin operation as well as the possibility to flexibly configure the underlying graph structures.

  5. Quantum tunneling and vibrational dynamics of ultra-confined water

    NASA Astrophysics Data System (ADS)

    Kolesnikov, Alexander I.; Anovitz, Lawrence M.; Ehlers, Georg; Mamontov, Eugene; Podlesnyak, Andrey; Prisk, Timothy R.; Seel, Andrew; Reiter, George F.

    2015-03-01

    Vibrational dynamics of ultra-confined water in single crystals beryl, the structure of which contains ~ 5 Å diameter channels along the c-axis was studied with inelastic (INS), quasi-elastic (QENS) and deep inelastic (DINS) neutron scattering. The results reveal significantly anisotropic dynamical behavior of confined water, and show that effective potential experienced by water perpendicular to the channels is significantly softer than along them. The observed 7 peaks in the INS spectra (at energies 0.25 to 15 meV), based on their temperature and momentum transfer dependences, are explained by transitions between the split ground states of water in beryl due to water quantum tunneling between the 6-fold equivalent positions across the channels. DINS study of beryl at T=4.3 K shows narrow, anisotropic water proton momentum distribution with corresponding kinetic energy, EK=95 meV, which is much less than was previously observed in bulk water (~150 meV). We believe that the exceptionally small EK in beryl is a result of water quantum tunneling ∖ delocalization in the nanometer size confinement and weak water-cage interaction. The neutron experiment at ORNL was sponsored by the Sci. User Facilities Div., BES, U.S. DOE. This research was sponsored by the Div. Chemical Sci, Geosciences, and Biosciences, BES, U.S. DOE. The STFC RAL is thanked for access to ISIS neutron facilities.

  6. 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.

  7. 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.

  8. 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.

  9. Dynamics and protection of tripartite quantum correlations in a thermal bath

    SciTech Connect

    Guo, Jin-Liang Wei, Jin-Long

    2015-03-15

    We study the dynamics and protection of tripartite quantum correlations in terms of genuinely tripartite concurrence, lower bound of concurrence and tripartite geometric quantum discord in a three-qubit system interacting with independent thermal bath. By comparing the dynamics of entanglement with that of quantum discord for initial GHZ state and W state, we find that W state is more robust than GHZ state, and quantum discord performs better than entanglement against the decoherence induced by the thermal bath. When the bath temperature is low, for the initial GHZ state, combining weak measurement and measurement reversal is necessary for a successful protection of quantum correlations. But for the initial W state, the protection depends solely upon the measurement reversal. In addition, the protection cannot usually be realized irrespective of the initial states as the bath temperature increases.

  10. Dynamics and protection of tripartite quantum correlations in a thermal bath

    NASA Astrophysics Data System (ADS)

    Guo, Jin-Liang; Wei, Jin-Long

    2015-03-01

    We study the dynamics and protection of tripartite quantum correlations in terms of genuinely tripartite concurrence, lower bound of concurrence and tripartite geometric quantum discord in a three-qubit system interacting with independent thermal bath. By comparing the dynamics of entanglement with that of quantum discord for initial GHZ state and W state, we find that W state is more robust than GHZ state, and quantum discord performs better than entanglement against the decoherence induced by the thermal bath. When the bath temperature is low, for the initial GHZ state, combining weak measurement and measurement reversal is necessary for a successful protection of quantum correlations. But for the initial W state, the protection depends solely upon the measurement reversal. In addition, the protection cannot usually be realized irrespective of the initial states as the bath temperature increases.

  11. 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

  12. 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.

  13. 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.

  14. 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.

  15. Lindblad- and non-Lindblad-type dynamics of a quantum Brownian particle

    SciTech Connect

    Maniscalco, S.; Piilo, J.; Intravaia, F.; Petruccione, F.; Messina, A.

    2004-09-01

    The dynamics of a typical open quantum system, namely a quantum Brownian particle in a harmonic potential, is studied focusing on its non-Markovian regime. Both an analytic approach and a stochastic wave-function approach are used to describe the exact time evolution of the system. The border between two very different dynamical regimes, the Lindblad and non-Lindblad regimes, is identified and the relevant physical variables governing the passage from one regime to the other are singled out. The non-Markovian short-time dynamics is studied in detail by looking at the mean energy, the squeezing, the Mandel parameter, and the Wigner function of the system.

  16. 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.

  17. Relative unitary implementability of perturbed quantum field dynamics on de-Sitter space

    NASA Astrophysics Data System (ADS)

    Poon, Gary K.

    In this article, we study the quantum dynamics of a Klein-Gordon field on de-Sitter space. We prove time evolution is not unitarily implementable. We also consider a Klein-Gordon field perturbed by a local potential V. In this case we prove that the deviation from the V = 0 dynamics is unitarily implementable.

  18. 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

  19. 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.

  20. Exploring Nuclear Effects in the Dynamics of Nanomaterials with a Quantum Trajectory-Electronic Structure Approach

    NASA Astrophysics Data System (ADS)

    Garashchuk, Sophya

    2014-03-01

    A massively parallel, direct quantum molecular dynamics method is described. The method combines a quantum trajectory (QT) representation of the nuclear wavefunction discretized into an ensemble of trajectories with an electronic structure (ES) description of electrons, namely using the Density Functional Tight Binding (DFTB) theory. Quantum nuclear effects are included into the dynamics of the nuclei via quantum corrections to the classical forces. To reduce computational cost and increase numerical accuracy, the quantum corrections to dynamics resulting from localization of the nuclear wavefunction are computed approximately and included into selected degrees of freedom representing light particles where the quantum effects are expected to be the most pronounced. A massively parallel implementation, based on the Message Passing Interface allows for efficient simulations of ensembles of thousands of trajectories at once. The QTES-DFTB dynamics approach is employed to study the role of quantum nuclear effects on the interaction of hydrogen with a model graphene sheet, revealing that neglect of nuclear effects can lead to an overestimation of adsorption. Supported by the National Science Foundation and the Petroleum Research Fund of the American Chemical Society.

  1. Quench dynamics in one-dimensional quantum systems

    NASA Astrophysics Data System (ADS)

    Lancaster, Jarrett L.

    The possibility of simulating non-equilibrium physics using cold atomic systems motivates many open questions regarding the dynamics of systems whose equilibrium properties are well understood. We first consider the non-equilibrium dynamics in a one-dimensional quantum spin chain by arranging the spins in an inhomogeneous initial state by application of a spatially varying magnetic field and rapidly switching off the field, also allowing for a sudden change in the interaction strength. The non-interacting case is treated exactly. To treat interactions, we employ a low-energy bosonization approach which correctly reproduces the long-time behavior in the non-interacting case. Depending on the strength of interactions, we find two different types of behavior. In the gapless region, expansion of the domain wall is ballistic. In the gapped phase, time evolution is substantially more complicated. To explore the time evolution within a gapped system, we turn our attention to a numerical investigation of a more general, low-energy theory: the quantum sine-Gordon model. Beginning with a domain wall density configuration, we study dynamics using the semi-classical truncated Wigner approximation. The numerical study is complemented by an analytical investigation of how an initial current-carrying state evolves when an energy gap is suddenly switched on. Both approaches reveal the persistence of some part of the initial current in the long-time limit. Finally, we apply the random phase approximation to treat weak interactions in a system of fermions after an interaction quench. We study how collective modes are modified by the quench. Compared to equilibrium, we find an enhanced particle-hole continuum which damps the collective mode for attractive interactions, while a single undamped mode survives for repulsive interactions. The situation is also investigated in the presence of a current.

  2. 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).

  3. 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.

  4. 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

  5. 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).

  6. 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.

  7. 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

  8. 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.

  9. 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.

  10. 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

  11. 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

  12. 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

  13. 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

  14. 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.

  15. 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.

  16. 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

  17. 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.

  18. 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

  19. 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.

  20. Local dynamics and phase transition in quantum paraelectric SrTiO3 studied by Ti K-edge x-ray absorption spectroscopy

    NASA Astrophysics Data System (ADS)

    Anspoks, Andris; Timoshenko, Janis; Purans, Juris; Rocca, Francesco; Trepakov, Vladimir; Dejneka, Alexander; Itoh, Mitsuru

    2016-05-01

    Strontium titanate is a model quantum paraelectric in which, in the region of dominating quantum statistics, the ferroelectric instability is inhibited due to nearly complete compensation of the harmonic contribution into ferroelectric soft mode frequency by the zero- point motion contribution. The enhancement of atomic masses by the substitution of 16 O with 18O decreases the zero-point atomic motion, and low-T ferroelectricity in SrTi18O3 is realized. In this study we report on the local structure of Ti in SrTi16O3 and SrTi18O3 investigated by Extended X-ray Absorption Fine Structure measurements in the temperature range 6 - 300 K.

  1. 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.

  2. 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

  3. 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

  4. 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

  5. Non-Markovian dynamics without using a quantum trajectory

    SciTech Connect

    Wu Chengjun; Li Yang; Zhu Mingyi; Guo Hong

    2011-05-15

    Open quantum systems interacting with structured environments is important and manifests non-Markovian behavior, which was conventionally studied using a quantum trajectory stochastic method. In this paper, by dividing the effects of the environment into two parts, we propose a deterministic method without using a quantum trajectory. This method is more efficient and accurate than the stochastic method in most Markovian and non-Markovian cases. We also extend this method to the generalized Lindblad master equation.

  6. Nonlinearity from quantum mechanics: Dynamically unstable Bose-Einstein condensate in a double-well trap

    SciTech Connect

    Javanainen, Juha

    2010-05-15

    We study theoretically an atomic Bose-Einstein condensate in a double-well trap, both quantum-mechanically and classically, under conditions such that in the classical model an unstable equilibrium dissolves into large-scale oscillations of the atoms between the potential wells. Quantum mechanics alone does not exhibit such nonlinear dynamics, but measurements of the atom numbers in the potential wells may nevertheless cause the condensate to behave essentially classically.

  7. 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.

  8. Dynamics of a driven quantum gas: Non-hermiticity, pseudo-spectra and phase transitions

    NASA Astrophysics Data System (ADS)

    Makris, Konstantinos; Kulkarni, Manas; Tureci, Hakan

    2015-03-01

    System of an optically driven quantum gas coupled to a single mode of a leaky cavity offers a unique platform to study open quantum systems. This system displays two exceptional points and a quantum critical point when the drive strength (equivalently, the light-matter coupling) is tuned. Here, we study the non-normal properties of this system especially near these special points. Adapting the rich mathematics behind the theory of pseudo-spectra, we characterize the open quantum phase transitions in this system by studying the fluctuations. Our method offers a novel way to understand physics near criticality beyond the traditional approach of arriving at a phase diagram using the semi-classical solutions arising from a mean field approach. We further show that the quench dynamics of a driven dissipative quantum gas displays a non-Markovian dynamics featuring substantial transient amplification of the photon flux near the critical point. We also investigate the non-Hermitian physics behind two-operator products thereby shining light on higher order quantum correlations in an open quantum system.

  9. Experimental study of quantum simulation for quantum chemistry with a nuclear magnetic resonance simulator.

    PubMed

    Lu, Dawei; Xu, Nanyang; Xu, Boruo; Li, Zhaokai; Chen, Hongwei; Peng, Xinhua; Xu, Ruixue; Du, Jiangfeng

    2012-10-13

    Quantum computers have been proved to be able to mimic quantum systems efficiently in polynomial time. Quantum chemistry problems, such as static molecular energy calculations and dynamical chemical reaction simulations, become very intractable on classical computers with scaling up of the system. Therefore, quantum simulation is a feasible and effective approach to tackle quantum chemistry problems. Proof-of-principle experiments have been implemented on the calculation of the hydrogen molecular energies and one-dimensional chemical isomerization reaction dynamics using nuclear magnetic resonance systems. We conclude that quantum simulation will surpass classical computers for quantum chemistry in the near future. PMID:22946038

  10. Coupled quantum-classical method for long range charge transfer: relevance of the nuclear motion to the quantum electron dynamics

    NASA Astrophysics Data System (ADS)

    da Silva, Robson; Hoff, Diego A.; Rego, Luis G. C.

    2015-04-01

    Charge and excitonic-energy transfer phenomena are fundamental for energy conversion in solar cells as well as artificial photosynthesis. Currently, much interest is being paid to light-harvesting and energy transduction processes in supramolecular structures, where nuclear dynamics has a major influence on electronic quantum dynamics. For this reason, the simulation of long range electron transfer in supramolecular structures, under environmental conditions described within an atomistic framework, has been a difficult problem to study. This work describes a coupled quantum mechanics/molecular mechanics method that aims at describing long range charge transfer processes in supramolecular systems, taking into account the atomistic details of large molecular structures, the underlying nuclear motion, and environmental effects. The method is applied to investigate the relevance of electron-nuclei interaction on the mechanisms for photo-induced electron-hole pair separation in dye-sensitized interfaces as well as electronic dynamics in molecular structures.

  11. Ultracold Molecules in Crystals of Light: A Highly Tunable System for Exploring Novel Materials, Quantum Dynamics, and Quantum Complexity

    NASA Astrophysics Data System (ADS)

    Carr, Lincoln; Maeda, Kenji; Wall, Michael L.

    2015-03-01

    Ultracold molecules trapped in optical lattices present a new regime of physical chemistry and a new state of matter: complex dipolar matter. Such systems open up the prospect of tunable quantum complexity. We present models for the quantum many-body statics and dynamics of present experiments on polar bi-alkali dimer molecules. We are developing Hamiltonians and simulations for upcoming experiments on dimers beyond the alkali metals, including biologically and chemically important naturally occurring free radicals like the hydroxyl free radical (OH), as well as symmetric top polyatomic molecules like methyl fluoride (CH3F). These systems offer surprising opportunities in modeling and design of new materials. For example, symmetric top polyatomics can be used to study quantum molecular magnets and quantum liquid crystals. We use matrix-product-state (MPS) algorithms, supplemented by exact diagonalization, variational, perturbative, and other approaches. MPS algorithms not only produce experimentally measurable quantum phase diagrams but also explore the dynamical interplay between internal and external degrees of freedom inherent in complex dipolar matter. We maintain open source code (openTEBD and openMPS) available freely and used widely. Funded by NSF and AFOSR.

  12. 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.

  13. Associative Yang-Baxter equation for quantum (semi-)dynamical R-matrices

    NASA Astrophysics Data System (ADS)

    Sechin, Ivan; Zotov, Andrei

    2016-05-01

    In this paper we propose versions of the associative Yang-Baxter equation and higher order R-matrix identities which can be applied to quantum dynamical R-matrices. As is known quantum non-dynamical R-matrices of Baxter-Belavin type satisfy this equation. Together with unitarity condition and skew-symmetry it provides the quantum Yang-Baxter equation and a set of identities useful for different applications in integrable systems. The dynamical R-matrices satisfy the Gervais-Neveu-Felder (or dynamical Yang-Baxter) equation. Relation between the dynamical and non-dynamical cases is described by the IRF (interaction-round-a-face)-Vertex transformation. An alternative approach to quantum (semi-)dynamical R-matrices and related quantum algebras was suggested by Arutyunov, Chekhov, and Frolov (ACF) in their study of the quantum Ruijsenaars-Schneider model. The purpose of this paper is twofold. First, we prove that the ACF elliptic R-matrix satisfies the associative Yang-Baxter equation with shifted spectral parameters. Second, we directly prove a simple relation of the IRF-Vertex type between the Baxter-Belavin and the ACF elliptic R-matrices predicted previously by Avan and Rollet. It provides the higher order R-matrix identities and an explanation of the obtained equations through those for non-dynamical R-matrices. As a by-product we also get an interpretation of the intertwining transformation as matrix extension of scalar theta function likewise R-matrix is interpreted as matrix extension of the Kronecker function. Relations to the Gervais-Neveu-Felder equation and identities for the Felder's elliptic R-matrix are also discussed.

  14. Non-markovian mesoscopic dissipative dynamics of open quantum spin chains

    NASA Astrophysics Data System (ADS)

    Benatti, F.; Carollo, F.; Floreanini, R.; Narnhofer, H.

    2016-01-01

    We study the dissipative dynamics of N quantum spins with Lindblad generator consisting of operators scaling as fluctuations, namely with the inverse square-root of N. In the large N limit, the microscopic dissipative time-evolution converges to a non-Markovian unitary dynamics on strictly local operators, while at the mesoscopic level of fluctuations it gives rise to a dissipative non-Markovian dynamics. The mesoscopic time-evolution is Gaussian and exhibits either a stable or an unstable asymptotic character; furthermore, the mesoscopic dynamics builds correlations among fluctuations that survive in time even when the original microscopic dynamics is unable to correlate local observables.

  15. Measuring dynamical randomness of quantum chaos by statistics of Schmidt eigenvalues.

    PubMed

    Kubotani, Hiroto; Adachi, Satoshi; Toda, Mikito

    2013-06-01

    We study statistics of entanglement generated by quantum chaotic dynamics. Using an ensemble of the very large number (>/~10(7)) of quantum states obtained from the temporally evolving coupled kicked tops, we verify that the estimated one-body distribution of the squared Schmidt eigenvalues for the quantum chaotic dynamics can agree surprisingly well with the analytical one for the universality class of the random matrices described by the fixed trace ensemble (FTE). In order to quantify this agreement, we introduce the L(1) norm of the difference between the one-body distributions for the quantum chaos and FTE and use it as an indicator of the dynamical randomness. As we increase the scaled coupling constant, the L(1) difference decreases. When the effective Planck constant is not small enough, the decrease saturates, which implies quantum suppression of dynamical randomness. On the other hand, when the effective Planck constant is small enough, the decrease of the L(1) difference continues until it is masked by statistical fluctuation due to finiteness of the ensemble. Furthermore, we carry out two statistical analyses, the χ(2) goodness of fit test and an autocorrelation analysis, on the difference between the distributions to seek for dynamical remnants buried under the statistical fluctuation. We observe that almost all fluctuating deviations are statistical. However, even for well-developed quantum chaos, unexpectedly, we find a slight nonstatistical deviation near the largest Schmidt eigenvalue. In this way, the statistics of Schmidt eigenvalues enables us to measure dynamical randomness of quantum chaos with reference to the random matrix theory of FTE. PMID:23848762

  16. 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.

  17. 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

  18. 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.

  19. 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.…

  20. 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

  1. Quantum dissonance induced by a thermal field and its dynamics in dissipative systems

    NASA Astrophysics Data System (ADS)

    Man, Z. X.; Xia, Y. J.; An, N. B.

    2011-10-01

    In this paper, we study quantum correlation in separable systems termed quantum dissonance [K. Modi, T. Paterek, W. Son, V. Vedral, M. Williamson, Phys. Rev. Lett. 104, 080501 (2010)]. Firstly, we study the emergence of quantum dissonance between two atoms prepared in uncorrelated states and coupled to a single-mode thermal field. We show that even for situations when the thermal field cannot entangle the two atoms, it can nevertheless induce quantum dissonance between them. Then, we investigate the dynamics including the transfer in both Markovian and non-Markovian regimes of quantum dissonance due to dissipation modeled by two independent subsystems each of which consists of a leaky cavity containing a two-level atom and surrounded by a reservoir. The two subsystems possess some amount of atomic quantum dissonance at the beginning but do not interact with each other by any means later on. We show that the quantum dissonance can be transferred among the composite subsystems, but the way it evolves and is transferred may be very different compared to that of entanglement. Finally, we present an efficient method to refrain the unwanted transfer of quantum dissonance from interested systems to reservoirs.

  2. Controlling the quantum dynamics of a mesoscopic spin bath in diamond

    PubMed Central

    de Lange, Gijs; van der Sar, Toeno; Blok, Machiel; Wang, Zhi-Hui; Dobrovitski, Viatcheslav; Hanson, Ronald

    2012-01-01

    Understanding and mitigating decoherence is a key challenge for quantum science and technology. The main source of decoherence for solid-state spin systems is the uncontrolled spin bath environment. Here, we demonstrate quantum control of a mesoscopic spin bath in diamond at room temperature that is composed of electron spins of substitutional nitrogen impurities. The resulting spin bath dynamics are probed using a single nitrogen-vacancy (NV) centre electron spin as a magnetic field sensor. We exploit the spin bath control to dynamically suppress dephasing of the NV spin by the spin bath. Furthermore, by combining spin bath control with dynamical decoupling, we directly measure the coherence and temporal correlations of different groups of bath spins. These results uncover a new arena for fundamental studies on decoherence and enable novel avenues for spin-based magnetometry and quantum information processing. PMID:22536480

  3. Quantum Dynamics in Noisy Backgrounds: from Sampling to Dissipation and Fluctuations

    NASA Astrophysics Data System (ADS)

    Oliveira, O.; Paula, W. de; Frederico, T.; Hussein, M. S.

    2016-08-01

    We investigate the dynamics of a quantum system coupled linearly to Gaussian white noise using functional methods. By performing the integration over the noisy field in the evolution operator, we get an equivalent non-Hermitian Hamiltonian, which evolves the quantum state with a dissipative dynamics. We also show that if the integration over the noisy field is done for the time evolution of the density matrix, a gain contribution from the fluctuations can be accessed in addition to the loss one from the non-hermitian Hamiltonian dynamics. We illustrate our study by computing analytically the effective non-Hermitian Hamiltonian, which we found to be the complex frequency harmonic oscillator, with a known evolution operator. It leads to space and time localisation, a common feature of noisy quantum systems in general applications.

  4. 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.

  5. Coherent Dynamics of Open Quantum System in the Presence of Majorana Fermions

    NASA Astrophysics Data System (ADS)

    Assuncao, Maryzaura O.; Diniz, Ginetom S.; Vernek, Edson; Souza, Fabricio M.

    In recent years the research on quantum coherent dynamics of open systems has attracted great attention due to its relevance for future implementation of quantum computers. In the present study we apply the Kadanoff-Baym formalism to simulate the population dynamics of a double-dot molecular system attached to both a superconductor and fermionic reservoirs. We solve both analytically and numerically a set of coupled differential equations that account for crossed Andreev reflection (CAR), intramolecular hopping and tunneling. We pay particular attention on how Majorana bound states can affect the population dynamics of the molecule. We investigate on how initial state configuration affects the dynamics. For instance, if one dot is occupied and the other one is empty, the dynamics is dictated by the inter dot tunneling. On the other hand, for initially empty dots, the CAR dominates. We also investigate how the source and drain currents evolve in time. This work was supporte by FAPEMIG, CNPq and CAPES.

  6. Editorial: Focus on Dynamics and Thermalization in Isolated Quantum Many-Body Systems

    NASA Astrophysics Data System (ADS)

    Cazalilla, M. A.; Rigol, M.

    2010-05-01

    The dynamics and thermalization of classical systems have been extensively studied in the past. However, the corresponding quantum phenomena remain, to a large extent, uncharted territory. Recent experiments with ultracold quantum gases have at last allowed exploration of the coherent dynamics of isolated quantum systems, as well as observation of non-equilibrium phenomena that challenge our current understanding of the dynamics of quantum many-body systems. These experiments have also posed many new questions. How can we control the dynamics to engineer new states of matter? Given that quantum dynamics is unitary, under which conditions can we expect observables of the system to reach equilibrium values that can be predicted by conventional statistical mechanics? And, how do the observables dynamically approach their statistical equilibrium values? Could the approach to equilibrium be hampered if the system is trapped in long-lived metastable states characterized, for example, by a certain distribution of topological defects? How does the dynamics depend on the way the system is perturbed, such as changing, as a function of time and at a given rate, a parameter across a quantum critical point? What if, conversely, after relaxing to a steady state, the observables cannot be described by the standard equilibrium ensembles of statistical mechanics? How would they depend on the initial conditions in addition to the other properties of the system, such as the existence of conserved quantities? The search for answers to questions like these is fundamental to a new research field that is only beginning to be explored, and to which researchers with different backgrounds, such as nuclear, atomic, and condensed-matter physics, as well as quantum optics, can make, and are making, important contributions. This body of knowledge has an immediate application to experiments in the field of ultracold atomic gases, but can also fundamentally change the way we approach and

  7. 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.

  8. 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

  9. 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.

  10. 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

  11. 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.

  12. Importance of polarization in quantum mechanics/molecular mechanics descriptions of electronic excited states: NaI(H2O)n photodissociation dynamics as a case study.

    PubMed

    Koch, Denise M; Peslherbe, Gilles H

    2008-01-17

    Sodium iodide has long been a paradigm for ionic and covalent curve crossing and ultrafast nonadiabatic dynamics, and our interest lies in the influence of solvation on this process. The NaI(H2O)n photodissociation dynamics are simulated with the molecular dynamics with quantum transitions method. A quantum mechanics/molecular mechanics (QM/MM) description is adopted for the NaI(H2O)n electronic states, in which a semiempirical valence bond approach is used to describe the NaI electronic structure, and a polarizable optimized potential for cluster simulations model is used to describe solute-solvent and solvent-solvent interactions. In contrast to previous work with a nonpolarizable MM model [Koch et al., J. Phys. Chem. A, 2006, 110, 1438], this approach predicts that the NaI ionic ground- to covalent first-excited-state Franck-Condon energy gaps reach a plateau by cluster size 16, in relatively good agreement with experiment and electronic structure calculations; this allows us to safely extend our previous simulations to larger cluster sizes, i.e., n > 4. The simulations suggest that the disappearance of the two-photon ionization probe signals observed in femtosecond pump-probe experiments of NaI(H2O)n, n >/= 4, is due to the shift of the NaI curve-crossing region toward larger NaI internuclear separations because of solvent stabilization of the NaI ionic state. Further, the latter causes the adiabatic ground and excited states to acquire pure ionic and covalent character, respectively, by cluster 8, resulting in NaI ionic ground-state recombination or dissociation. To make a connection with electron transfer in solution, free energy curves have been generated as a function of a solvent coordinate similar to that of solution theory. Inspection of the free energy curves together with the results of excited-state simulations reveal that the electron-transfer process in clusters is not governed by the collective motion of the solvent molecules, as in solution, but

  13. 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.

  14. 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

  15. 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.

  16. Dynamic Charge Carrier Trapping in Quantum Dot Field Effect Transistors.

    PubMed

    Zhang, Yingjie; Chen, Qian; Alivisatos, A Paul; Salmeron, Miquel

    2015-07-01

    Noncrystalline semiconductor materials often exhibit hysteresis in charge transport measurements whose mechanism is largely unknown. Here we study the dynamics of charge injection and transport in PbS quantum dot (QD) monolayers in a field effect transistor (FET). Using Kelvin probe force microscopy, we measured the temporal response of the QDs as the channel material in a FET following step function changes of gate bias. The measurements reveal an exponential decay of mobile carrier density with time constants of 3-5 s for holes and ∼10 s for electrons. An Ohmic behavior, with uniform carrier density, was observed along the channel during the injection and transport processes. These slow, uniform carrier trapping processes are reversible, with time constants that depend critically on the gas environment. We propose that the underlying mechanism is some reversible electrochemical process involving dissociation and diffusion of water and/or oxygen related species. These trapping processes are dynamically activated by the injected charges, in contrast with static electronic traps whose presence is independent of the charge state. Understanding and controlling these processes is important for improving the performance of electronic, optoelectronic, and memory devices based on disordered semiconductors. PMID:26099508

  17. Effective dynamics in Bianchi type II loop quantum cosmology

    NASA Astrophysics Data System (ADS)

    Corichi, Alejandro; Montoya, Edison

    2012-05-01

    We numerically investigate the solutions to the effective equations of the Bianchi II model within the “improved” loop quantum cosmology dynamics. The matter source is a massless scalar field. We perform a systematic study of the space of solutions, and focus on the behavior of several geometrical observables. We show that the big bang singularity is replaced by a bounce and the pointlike singularities do not saturate the energy density bound. There are up to three directional bounces in the scale factors, one global bounce in the expansion, the shear presents up to four local maxima and can be zero at the bounce. This allows for solutions with density larger than the maximal density for the isotropic and Bianchi I cases. The asymptotic behavior is shown to behave like that of a Bianchi I model, and the effective solutions connect anisotropic solutions even when the shear is zero at the bounce. All known facts of Bianchi I are reproduced. In the “vacuum limit,” solutions are such that almost all the dynamics is due to the anisotropies. Since Bianchi II plays an important role in the Bianchi IX model and the Belinskii, Khalatnikov, Lifshitz conjecture, our results can provide an intuitive understanding of the behavior in the vicinity of general spacelike singularities, when loop-geometric corrections are present.

  18. Massively Parallel Reactive and Quantum Molecular Dynamics Simulations

    NASA Astrophysics Data System (ADS)

    Vashishta, Priya

    2015-03-01

    In this talk I will discuss two simulations: Cavitation bubbles readily occur in fluids subjected to rapid changes in pressure. We use billion-atom reactive molecular dynamics simulations on a 163,840-processor BlueGene/P supercomputer to investigate chemical and mechanical damages caused by shock-induced collapse of nanobubbles in water near silica surface. Collapse of an empty nanobubble generates high-speed nanojet, resulting in the formation of a pit on the surface. The gas-filled bubbles undergo partial collapse and consequently the damage on the silica surface is mitigated. Quantum molecular dynamics (QMD) simulations are performed on 786,432-processor Blue Gene/Q to study on-demand production of hydrogen gas from water using Al nanoclusters. QMD simulations reveal rapid hydrogen production from water by an Al nanocluster. We find a low activation-barrier mechanism, in which a pair of Lewis acid and base sites on the Aln surface preferentially catalyzes hydrogen production. I will also discuss on-demand production of hydrogen gas from water using and LiAl alloy particles. Research reported in this lecture was carried in collaboration with Rajiv Kalia, Aiichiro Nakano and Ken-ichi Nomura from the University of Southern California, and Fuyuki Shimojo and Kohei Shimamura from Kumamoto University, Japan.

  19. 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

  20. 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.

  1. 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.

  2. 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.

  3. 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.

  4. 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.

  5. 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.

  6. 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.

  7. 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.

  8. Origin of the Individual Basicity of Corrole NH-Tautomers: A Quantum Chemical Study on Molecular Structure and Dynamics, Kinetics, and Thermodynamics.

    PubMed

    Beenken, Wichard; Maes, Wouter; Kruk, Mikalai; Martínez, Todd; Presselt, Martin

    2015-07-01

    Free-base corroles exist as individual NH-tautomers that may differ in their spectral and chemical properties. The present paper focuses on the origin of the basicity difference between two AB2-pyrimidinylcorrole NH-tautomers, which has been tentatively attributed to differences in the weak out-of-plane distortions of the pyrrolenic ring between two NH-tautomers. Using DFT-geometry optimizations, we show that the pyrroles involved in the NH-tautomerization process are approximately in-plane, whereas the other two pyrroles are tilted out-of-plane in opposite directions. Alternative out-of-plane distortion patterns play a minor role, as revealed by ab initio molecular dynamics simulations. Given that the protonated corrole is a unique species, the energy difference between the two NH-tautomers equals the difference in protonation driving force between them. This energy difference increases with improved theoretical level of accounting for intermolecular interactions and dielectric screening of surface charges. The different charge distributions of the two NH-tautomers result in electrostatic potential distributions that effect a larger proton attraction in the case of the T1 tautomer than in the case of the T2 tautomer. In summary, our quantum chemical results show clearly a higher basicity of the T1 tautomer as compared to the T2 tautomer: The previously assumed pronounced out-of-plane tilt of the T1-nonprotonated nitrogen is verified by ab initio molecular dynamics simulations. Together with analysis of the electrostatic potential distribution we show that the nonprotonated nitrogen is not only tilted stronger but also significantly more accessible for protons in the case of T1 as compared to T2. Additionally, the thermodynamic basicity is higher for T1 than for T2. PMID:26052732

  9. Study of correlations in molecular motion by multiple quantum NMR

    SciTech Connect

    Tang, J.H.

    1981-11-01

    Nuclear magnetic resonance is a very useful tool for characterizing molecular configurations through the measurement of transition frequencies and dipolar couplings. The measurement of spectral lineshapes, spin-lattice relaxation times, and transverse relaxation times also provide us with valuable information about correlations in molecular motion. The new technique of multiple quantum nuclear magnetic resonance has numerous advantages over the conventional single quantum NMR techniques in obtaining information about static and dynamic interactions of coupled spin systems. In the first two chapters, the theoretical background of spin Hamiltonians and the density matrix formalism of multiple quantum NMR is discussed. The creation and detection of multiple quantum coherence by multiple pulse sequence are discussed. Prototype multiple quantum spectra of oriented benzene are presented. Redfield relaxation theory and the application of multiple quantum NMR to the study of correlations in fluctuations are presented. A specific example of an oriented methyl group relaxed by paramagnetic impurities is studied in detail. The study of possible correlated motion between two coupled methyl groups by multiple quantum NMR is presented. For a six spin system it is shown that the four-quantum spectrum is sensitive to two-body correlations, and serves a ready test of correlated motion. The study of the spin-lattice dynamics of orienting or tunneling methyl groups (CH/sub 3/ and CD/sub 3/) at low temperatures is presented. The anisotropic spin-lattice relaxation of deuterated hexamethylbenzene, caused by the sixfold reorientation of the molecules, is investigated, and the NMR spectrometers and other experimental details are discussed.

  10. Experimental reconstruction of work distribution and study of fluctuation relations in a closed quantum system.

    PubMed

    Batalhão, Tiago B; Souza, Alexandre M; Mazzola, Laura; Auccaise, Ruben; Sarthour, Roberto S; Oliveira, Ivan S; Goold, John; De Chiara, Gabriele; Paternostro, Mauro; Serra, Roberto M

    2014-10-01

    We report the experimental reconstruction of the nonequilibrium work probability distribution in a closed quantum system, and the study of the corresponding quantum fluctuation relations. The experiment uses a liquid-state nuclear magnetic resonance platform that offers full control on the preparation and dynamics of the system. Our endeavors enable the characterization of the out-of-equilibrium dynamics of a quantum spin from a finite-time thermodynamics viewpoint. PMID:25325627

  11. Exploring the nonequilibrium dynamics of ultracold quantum gases by using numerical tools

    NASA Astrophysics Data System (ADS)

    Heidrich-Meisner, Fabian

    Numerical tools such as exact diagonalization or the density matrix renormalization group method have been vital for the study of the nonequilibrium dynamics of strongly correlated many-body systems. Moreover, they provided unique insight for the interpretation of quantum gas experiments, whenever a direct comparison with theory is possible. By considering the example of the experiment by Ronzheimer et al., in which both an interaction quench and the release of bosons from a trap into an empty optical lattice (sudden expansion) was realized, I discuss several nonequilibrium effects of strongly interacting quantum gases. These include the thermalization of a closed quantum system and its connection to the eigenstate thermalization hypothesis, nonequilibrium mass transport, dynamical fermionization, and transient phenomena such as quantum distillation or dynamical quasicondensation. I highlight the role of integrability in giving rise to ballistic transport in strongly interacting 1D systems and in determining the asymptotic state after a quantum quench. The talk concludes with a perspective on open questions concerning 2D systems and the numerical simulation of their nonequilibrium dynamics. Supported by Deutsche Forschungsgemeinschaft (DFG) via FOR 801.

  12. An eight-dimensional quantum dynamics study of the Cl + CH{sub 4}→ HCl + CH{sub 3} reaction

    SciTech Connect

    Liu, Na; Yang, Minghui

    2015-10-07

    In this work, the later-barrier reaction Cl + CH{sub 4} → HCl + CH{sub 3} is investigated with an eight-dimensional quantum dynamics method [R. Liu et al., J. Chem. Phys. 137, 174113 (2012)] on the ab initio potential energy surface of Czakó and Bowman [J. Chem. Phys. 136, 044307 (2012)]. The reaction probabilities with CH{sub 4} initially in its ground and vibrationally excited states are calculated with a time-dependent wavepacket method. The theoretical integral cross sections (ICSs) are extensively compared with the available experimental measurements. For the ground state reaction, the theoretical ICSs excellently agree with the experimental ones. The good agreements are also achieved for ratios between ICSs of excited reactions. For ICS ratios between various states, the theoretical values are also consistent with the experimental observations. The rate constants over 200-2000 K are calculated and the non-Arrhenius effect has been observed which is coincident with the previous experimental observations and theoretical calculations.

  13. Insights in Quantum Dynamical Effects in the Infrared Spectroscopy of Liquid Water from a Semiclassical Study with an ab Initio-Based Flexible and Polarizable Force Field

    SciTech Connect

    Liu, Jianbo; Miller, William H.; Fanourgakis, G. S.; Xantheas, Sotiris S.; Imoto, Sho; Saito, Shinji

    2011-12-28

    The dynamical properties of liquid water play an important role in many processes in Nature. In this paper we focus on the infrared (IR) absorption spectrum of liquid water based on the linearized semiclassical initial value representation (LSC-IVR) with the local Gaussian approximation (LGA) [Liu and Miller, J. Chem. Phys. 131, 074113 (2009)] and an ab initio based, flexible, polarizable Thole-type model (TTM3-F) [Fanourgakis and Xantheas, J. Chem. Phys. 128, 074506 (2008)]. Although the LSC-IVR (LGA) gives the exact result for the isolated 3-dimensional shifted harmonic stretching model, it yields a blue-shifted peak position for the more realistic anharmonic stretching potential. By using the short time information of the LSCIVR correlation function, however, it is shown how one can obtain more accurate results for the position of the stretching peak. Due to the physical decay in the condensed phase system, the LSC-IVR (LGA) is a good and practical approximate quantum approach for the IR spectrum of liquid water. The present results offer valuable insight into future attempts to improve the accuracy of the TTM3-F potential in reproducing the IR spectrum of liquid water.

  14. Dynamics and improvement of quantum correlations in the triple Jaynes-Cummings model

    NASA Astrophysics Data System (ADS)

    Feng, Ling-Juan; Zhang, Ying-Jie; Xia, Yun-Jie

    2016-05-01

    We investigate the dynamics and improvement of tripartite quantum correlations in three atoms interacting with the independent cavities, in terms of genuinely multipartite concurrence, lower bound of concurrence and tripartite geometric quantum discord. By choosing the GHZ and W states as atomic initial states, we study the relationship between the initial state and entanglement transfer, and the robustness of different correlation measures. The results show that the different initial states can control entanglement transfer between the subsystems, and the tripartite geometric quantum discord is more robust than tripartite entanglement in the evolution process. Then, we propose the optimal scheme to improve tripartite entanglement in certain conditions via the weak measurement and quantum measurement reversal. In addition, we find that our study also works for the N-qubit GHZ state by using genuinely multipartite concurrence.

  15. Quantum spin dynamics and entanglement generation with hundreds of trapped ions

    NASA Astrophysics Data System (ADS)

    Bohnet, Justin G.; Sawyer, Brian C.; Britton, Joseph W.; Wall, Michael L.; Rey, Ana Maria; Foss-Feig, Michael; Bollinger, John J.

    2016-06-01

    Quantum simulation of spin models can provide insight into problems that are difficult or impossible to study with classical computers. Trapped ions are an established platform for quantum simulation, but only systems with fewer than 20 ions have demonstrated quantum correlations. We studied quantum spin dynamics arising from an engineered, homogeneous Ising interaction in a two-dimensional array of 9Be+ ions in a Penning trap. We verified entanglement in spin-squeezed states of up to 219 ions, directly observing 4.0 ± 0.9 decibels of spectroscopic enhancement, and observed states with non-Gaussian statistics consistent with oversqueezed states. The good agreement with ab initio theory that includes interactions and decoherence lays the groundwork for simulations of the transverse-field Ising model with variable-range interactions, which are generally intractable with classical methods.

  16. Quantum spin dynamics and entanglement generation with hundreds of trapped ions.

    PubMed

    Bohnet, Justin G; Sawyer, Brian C; Britton, Joseph W; Wall, Michael L; Rey, Ana Maria; Foss-Feig, Michael; Bollinger, John J

    2016-06-10

    Quantum simulation of spin models can provide insight into problems that are difficult or impossible to study with classical computers. Trapped ions are an established platform for quantum simulation, but only systems with fewer than 20 ions have demonstrated quantum correlations. We studied quantum spin dynamics arising from an engineered, homogeneous Ising interaction in a two-dimensional array of (9)Be(+) ions in a Penning trap. We verified entanglement in spin-squeezed states of up to 219 ions, directly observing 4.0 ± 0.9 decibels of spectroscopic enhancement, and observed states with non-Gaussian statistics consistent with oversqueezed states. The good agreement with ab initio theory that includes interactions and decoherence lays the groundwork for simulations of the transverse-field Ising model with variable-range interactions, which are generally intractable with classical methods. PMID:27284189

  17. 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.

  18. Studies in quantum field theory

    NASA Astrophysics Data System (ADS)

    Polmar, S. K.

    The theoretical physics group at Washington University has been devoted to the solution of problems in theoretical and mathematical physics. All of the personnel on this task have a similar approach to their research in that they apply sophisticated analytical and numerical techniques to problems primarily in quantum field theory. Specifically, this group has worked on quantum chromodynamics, classical Yang-Mills fields, chiral symmetry breaking condensates, lattice field theory, strong-coupling approximations, perturbation theory in large order, nonlinear waves, 1/N expansions, quantum solitons, phase transitions, nuclear potentials, and early universe calculations.

  19. 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...

  20. 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.

  1. 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.

  2. 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.

  3. 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

  4. Initial Conditions Effects in the Population Dynamics of a Driven Semiconductor Quantum Well Structure

    SciTech Connect

    Voutsinas, Evangelos; Boviatsis, John

    2007-12-26

    We study Rabi oscillations between two subbands of a symmetric double quantum well that is coupled by a strong electromagnetic field. We use the effective nonlinear Bloch equations for the description of the system dynamics and present numerical results for different initial conditions of the system.

  5. 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.

  6. 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.

  7. Quantum Dynamics in Continuum for Proton Transport I: Basic Formulation

    PubMed Central

    Chen, Duan; Wei, Guo-Wei

    2012-01-01

    Proton transport is one of the most important and interesting phenomena in living cells. The present work proposes a multiscale/multiphysics model for the understanding of the molecular mechanism of proton transport in transmembrane proteins. We describe proton dynamics quantum mechanically via a density functional approach while implicitly model other solvent ions as a dielectric continuum to reduce the number of degrees of freedom. The densities of all other ions in the solvent are assumed to obey the Boltzmann distribution. The impact of protein molecular structure and its charge polarization on the proton transport is considered explicitly at the atomic level. We formulate a total free energy functional to put proton kinetic and potential energies as well as electrostatic energy of all ions on an equal footing. The variational principle is employed to derive nonlinear governing equations for the proton transport system. Generalized Poisson-Boltzmann equation and Kohn-Sham equation are obtained from the variational framework. Theoretical formulations for the proton density and proton conductance are constructed based on fundamental principles. The molecular surface of the channel protein is utilized to split the discrete protein domain and the continuum solvent domain, and facilitate the multiscale discrete/continuum/quantum descriptions. A number of mathematical algorithms, including the Dirichlet to Neumann mapping, matched interface and boundary method, Gummel iteration, and Krylov space techniques are utilized to implement the proposed model in a computationally efficient manner. The Gramicidin A (GA) channel is used to demonstrate the performance of the proposed proton transport model and validate the efficiency of proposed mathematical algorithms. The electrostatic characteristics of the GA channel is analyzed with a wide range of model parameters. The proton conductances are studied over a number of applied voltages and reference concentrations. A

  8. Quantum Dynamics in Continuum for Proton Transport I: Basic Formulation.

    PubMed

    Chen, Duan; Wei, Guo-Wei

    2013-01-01

    Proton transport is one of the most important and interesting phenomena in living cells. The present work proposes a multiscale/multiphysics model for the understanding of the molecular mechanism of proton transport in transmembrane proteins. We describe proton dynamics quantum mechanically via a density functional approach while implicitly model other solvent ions as a dielectric continuum to reduce the number of degrees of freedom. The densities of all other ions in the solvent are assumed to obey the Boltzmann distribution. The impact of protein molecular structure and its charge polarization on the proton transport is considered explicitly at the atomic level. We formulate a total free energy functional to put proton kinetic and potential energies as well as electrostatic energy of all ions on an equal footing. The variational principle is employed to derive nonlinear governing equations for the proton transport system. Generalized Poisson-Boltzmann equation and Kohn-Sham equation are obtained from the variational framework. Theoretical formulations for the proton density and proton conductance are constructed based on fundamental principles. The molecular surface of the channel protein is utilized to split the discrete protein domain and the continuum solvent domain, and facilitate the multiscale discrete/continuum/quantum descriptions. A number of mathematical algorithms, including the Dirichlet to Neumann mapping, matched interface and boundary method, Gummel iteration, and Krylov space techniques are utilized to implement the proposed model in a computationally efficient manner. The Gramicidin A (GA) channel is used to demonstrate the performance of the proposed proton transport model and validate the efficiency of proposed mathematical algorithms. The electrostatic characteristics of the GA channel is analyzed with a wide range of model parameters. The proton conductances are studied over a number of applied voltages and reference concentrations. A

  9. Mixed Quantum-Classical Dynamics Methods for Strong-Field Processes: Multiple-trajectory Ehrenfest dynamics + decoherence terms

    NASA Astrophysics Data System (ADS)

    Suzuki, Yasumitsu; Watanabe, Kazuyuki; Abedi, Ali; Agostini, Federica; Min, Seung Kyu; Maitra, Neepa; Gross, E. K. U.

    The exact factorization of the electron-nuclear wave function allows to define the time-dependent potential energy surfaces (TDPESs) responsible for the nuclear dynamics and electron dynamics. Recently a novel coupled-trajectory mixed quantum-classical (CT-MQC) approach based on this TDPES has been developed, which accurately reproduces both nuclear and electron dynamics. Here we study the TDPES for laser-induced electron localization with a view to developing a MQC method for strong-field processes. We show our recent progress in applying the CT-MQC approach to the systems with many degrees of freedom.

  10. 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.

  11. 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

  12. 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.

  13. 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.

  14. 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.

  15. 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.

  16. 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.

  17. Andreev reflection, a tool to investigate vortex dynamics and quantum turbulence in 3He-B.

    PubMed

    Fisher, Shaun Neil; Jackson, Martin James; Sergeev, Yuri A; Tsepelin, Viktor

    2014-03-25

    Andreev reflection of quasiparticle excitations provides a sensitive and passive probe of flow in superfluid (3)He-B. It is particularly useful for studying complex flows generated by vortex rings and vortex tangles (quantum turbulence). We describe the reflection process and discuss the results of numerical simulations of Andreev reflection from vortex rings and from quantum turbulence. We present measurements of vortices generated by a vibrating grid resonator at very low temperatures. The Andreev reflection is measured using an array of vibrating wire sensors. At low grid velocities, ballistic vortex rings are produced. At higher grid velocities, the rings collide and reconnect to produce quantum turbulence. We discuss spatial correlations of the fluctuating vortex signals measured by the different sensor wires. These reveal detailed information about the formation of quantum turbulence and about the underlying vortex dynamics. PMID:24704872

  18. Dynamics of quantum-classical hybrid systems: Effect of matter-wave pressure

    SciTech Connect

    Shen, J.; Huang, X. L.; Yi, X. X.; Wu Chunfeng; Oh, C. H.

    2010-12-15

    Radiation pressure affects the kinetics of a system exposed to radiation and it constitutes the basis of laser cooling. In this article, we study matter-wave pressure through examining the dynamics of a quantum-classical hybrid system. The quantum and classical subsystems are affected mutually via a changing boundary condition. Two systems, that is, an atom and a Bose-Einstein condensate (BEC), are considered as the quantum subsystems, while an oscillating wall is taken as the classical subsystem. We show that the classical subsystem would experience a force proportional to Q{sup -3} from the quantum atom, where Q denotes the distance between the two walls, whereas it acquires an additional force proportional to Q{sup -2} from the BEC due to the atom-atom interaction in the BEC. These forces can be understood as the matter-wave pressure.

  19. Andreev reflection, a tool to investigate vortex dynamics and quantum turbulence in 3He-B

    PubMed Central

    Fisher, Shaun Neil; Jackson, Martin James; Sergeev, Yuri A.; Tsepelin, Viktor

    2014-01-01

    Andreev reflection of quasiparticle excitations provides a sensitive and passive probe of flow in superfluid 3He-B. It is particularly useful for studying complex flows generated by vortex rings and vortex tangles (quantum turbulence). We describe the reflection process and discuss the results of numerical simulations of Andreev reflection from vortex rings and from quantum turbulence. We present measurements of vortices generated by a vibrating grid resonator at very low temperatures. The Andreev reflection is measured using an array of vibrating wire sensors. At low grid velocities, ballistic vortex rings are produced. At higher grid velocities, the rings collide and reconnect to produce quantum turbulence. We discuss spatial correlations of the fluctuating vortex signals measured by the different sensor wires. These reveal detailed information about the formation of quantum turbulence and about the underlying vortex dynamics. PMID:24704872

  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. 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.

  5. Mode specific dynamics of the H{sub 2} + CH{sub 3} → H + CH{sub 4} reaction studied using quasi-classical trajectory and eight-dimensional quantum dynamics methods

    SciTech Connect

    Wang, Yan; Li, Jun; Guo, Hua E-mail: hguo@unm.edu; Chen, Liuyang; Yang, Minghui E-mail: hguo@unm.edu; Lu, Yunpeng

    2015-10-21

    An eight-dimensional quantum dynamical model is proposed and applied to the title reaction. The reaction probabilities and integral cross sections have been determined for both the ground and excited vibrational states of the two reactants. The results indicate that the H{sub 2} stretching and CH{sub 3} umbrella modes, along with the translational energy, strongly promote the reactivity, while the CH{sub 3} symmetric stretching mode has a negligible effect. The observed mode specificity is confirmed by full-dimensional quasi-classical trajectory calculations. The mode specificity can be interpreted by the recently proposed sudden vector projection model, which attributes the enhancement effects of the reactant modes to their strong couplings with the reaction coordinate at the transition state.

  6. Control of electron spin decoherence caused by electron nuclear spin dynamics in a quantum dot

    NASA Astrophysics Data System (ADS)

    Liu, Ren-Bao; Yao, Wang; Sham, L. J.

    2007-07-01

    Control of electron spin decoherence in contact with a mesoscopic bath of many interacting nuclear spins in an InAs quantum dot is studied by solving the coupled quantum dynamics. The nuclear spin bath, because of its bifurcated evolution predicated on the electron spin up or down state, measures the which-state information of the electron spin and hence diminishes its coherence. The many-body dynamics of the nuclear spin bath is solved with a pair-correlation approximation. In the relevant timescale, nuclear pair-wise flip flops, as elementary excitations in the mesoscopic bath, can be mapped into the precession of non-interacting pseudo-spins. Such mapping provides a geometrical picture for understanding the decoherence and for devising control schemes. A close examination of nuclear bath dynamics reveals a wealth of phenomena and new possibilities of controlling the electron spin decoherence. For example, when the electron spin is flipped by a π-pulse at τ, its coherence will partially recover at \\sqrt{2}\\tau as a consequence of quantum disentanglement from the mesoscopic bath. In contrast to the re-focusing of inhomogeneously broadened phases by conventional spin-echoes, the disentanglement is realized through shepherding quantum evolution of the bath state via control of the quantum object. A concatenated construction of pulse sequences can eliminate the decoherence with arbitrary accuracy, with the nuclear nuclear spin interaction strength acting as the controlling small parameter.

  7. 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.

  8. 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.

  9. 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.

  10. 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

  11. 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

  12. 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.

  13. 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.

  14. Dynamics of symmetry breaking during quantum real-time evolution in a minimal model system.

    PubMed

    Heyl, Markus; Vojta, Matthias

    2014-10-31

    One necessary criterion for the thermalization of a nonequilibrium quantum many-particle system is ergodicity. It is, however, not sufficient in cases where the asymptotic long-time state lies in a symmetry-broken phase but the initial state of nonequilibrium time evolution is fully symmetric with respect to this symmetry. In equilibrium, one particular symmetry-broken state is chosen as a result of an infinitesimal symmetry-breaking perturbation. From a dynamical point of view the question is: Can such an infinitesimal perturbation be sufficient for the system to establish a nonvanishing order during quantum real-time evolution? We study this question analytically for a minimal model system that can be associated with symmetry breaking, the ferromagnetic Kondo model. We show that after a quantum quench from a completely symmetric state the system is able to break its symmetry dynamically and discuss how these features can be observed experimentally. PMID:25396355

  15. 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.

  16. 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.

  17. Exact quantum dynamics of spin systems using the positive-P representation

    NASA Astrophysics Data System (ADS)

    Ng, Ray; Sorensen, Erik

    2011-03-01

    We discuss a scheme for simulating the exact real time quantum dynamics of interacting quantum spin systems within the positive-P formalism. As model systems we study the transverse field Ising model as well as the Heisenberg model undergoing a quench away from the classical ferromagnetic ordered state. In using the positive-P representation (PPR), the dynamics of the interacting quantum spin system is mapped onto a set of stochastic differential equations (SDEs). The number of which scales linearly with the number of spins, N, compared to an exact solution through diagonalization that in the case of the Heisenberg model would require matrices exponentially large in N. This mapping is exact and can in principle be extended to higher dimensional interacting systems as well as to systems with an explicit coupling to the environment. We compare the results from using a PPR approach based on both the optical coherent states as well as SU(2) Radcliff coherent states.

  18. 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.

  19. NON-EQUILIBRIUM DYNAMICS OF MANY-BODY QUANTUM SYSTEMS: FUNDAMENTALS AND NEW FRONTIER

    SciTech Connect

    DeMille, David; LeHur, Karyn

    2013-11-27

    Rapid progress in nanotechnology and naofabrication techniques has ushered in a new era of quantum transport experiments. This has in turn heightened the interest in theoretical understanding of nonequilibrium dynamics of strongly correlated quantum systems. This project has advanced the frontiers of understanding in this area along several fronts. For example, we showed that under certain conditions, quantum impurities out of equilibrium can be reformulated in terms of an effective equilibrium theory; this makes it possible to use the gamut of tools available for quantum systems in equilibrium. On a different front, we demonstrated that the elastic power of a transmitted microwave photon in circuit QED systems can exhibit a many-body Kondo resonance. We also showed that under many circumstances, bipartite fluctuations of particle number provide an effective tool for studying many-body physics—particularly the entanglement properties of a many-body system. This implies that it should be possible to measure many-body entanglement in relatively simple and tractable quantum systems. In addition, we studied charge relaxation in quantum RC circuits with a large number of conducting channels, and elucidated its relation to Kondo models in various regimes. We also extended our earlier work on the dynamics of driven and dissipative quantum spin-boson impurity systems, deriving a new formalism that makes it possible to compute the full spin density matrix and spin-spin correlation functions beyond the weak coupling limit. Finally, we provided a comprehensive analysis of the nonequilibrium transport near a quantum phase transition in the case of a spinless dissipative resonant-level model. This project supported the research of two Ph.D. students and two postdoctoral researchers, whose training will allow them to further advance the field in coming years.

  20. 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.

  1. 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

  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. 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.

  4. 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

  5. Study of atmospheric dynamics

    NASA Technical Reports Server (NTRS)

    Mcnider, Richard T.; Christy, John R.; Cox, Gregory N.

    1993-01-01

    In order to better understand the dynamics of the global atmosphere, a data set of precision temperature measurements was developed using the NASA built Microwave Sounding Unit. Modeling research was carried out to validate global model outputs using various satellite data. Idealized flows in a rotating annulus were studied and applied to the general circulation of the atmosphere. Dynamic stratospheric ozone fluctuations were investigated. An extensive bibliography and several reprints are appended.

  6. Theory of quantum control of spin-photon dynamics and spin decoherence in semiconductors

    NASA Astrophysics Data System (ADS)

    Yao, Wang

    Single electron spin in a semiconductor quantum dot (QD) and single photon wavepacket propagating in an optical waveguide are investigated as carriers of quantum bit (qubit) for information processing. Cavity quantum electrodynamics of the coupled system composed of charged QD, microcavity and waveguide provides a quantum interface for the interplay of stationary spin qubits and flying photon qubits via cavity assisted optical control. This interface forms the basis for a wide range of essential functions of a quantum network, including transferring, swapping, and entangling qubits at distributed quantum nodes as well as a deterministic source and an efficient detector of a single photon wavepacket with arbitrarily specified shape. The cavity assisted optical process also made possible ultrafast initialization and QND readout of the spin qubit in QD. In addition, the strong optical nonlinearity of dot-cavity-waveguide coupled system enables phase gate and entanglement operation for flying single photon qubits in waveguides. The coherence of the electron spin is the wellspring of these quantum applications being investigated. At low temperature and strong magnetic field, the dominant cause of electron spin decoherence is the coupling with the interacting lattice nuclear spins. We present a quantum solution to the coupled dynamics of the electron with the nuclear spin bath. The decoherence is treated in terms of quantum entanglement of the electron with the nuclear pair-flip excitations driven by the various nuclear interactions. A novel nuclear interaction, mediated by virtue spin-flips of the single electron, plays an important role in single spin free-induction decay (FID). The spin echo not only refocuses the dephasing by inhomogeneous broadening in ensemble dynamics but also eliminates the decoherence by electron-mediated nuclear interaction. Thus, the decoherence times for single spin FID and ensemble spin echo are significantly different. The quantum theory of

  7. Dynamics of quantum spin liquid and spin solid phases in IPA-CuCl3 under an applied magnetic field studied with neutron scattering

    SciTech Connect

    Zheludev, Andrey I; Garlea, Vasile O; Masuda, T.; Manaka, H.; Regnault, L.-P.; Ressouche, E.; Grenier, B.; Chung, J.-H.; Qiu, Y.; Habicht, Klaus; Kiefer, K.; Boehm, Martin

    2007-01-01

    Inelastic and elastic neutron scattering is used to study spin correlations in the quasi-one-dimensional quantum antiferromagnet IPA-CuCl3 in strong applied magnetic fields. A condensation of magnons and commensurate transverse long-range ordering is observe at a critical field Hc=9.5 T. The field dependencies of the energies and polarizations of all magnon branches are investigated both below and above the transition point. Their dispersion is measured across the entire one-dimensional Brillouin zone in magnetic fields up to 14 T. The critical wave vector of magnon spectrum truncation Masuda et al., Phys. Rev. Lett. 96, 047210 2006 is found to shift from hc0,35 at HHC to hc=0.25 for HHC. A drastic reduction of magnon bandwidths in the ordered phase Garlea et al., Phys. Rev. Lett. 98, 167202 2007 is observed and studied in detail. New features of the spectrum, presumably related to this bandwidth collapse, are observed just above the transition field.

  8. Exploring Quantum Many-Body Spin Dynamics with Truncated Wigner Methods

    NASA Astrophysics Data System (ADS)

    Schachenmayer, Johannes

    Recent experiments in atomic, molecular, and optical physics offer controlled and clean environments to experimentally study non-equilibrium dynamics of large many-body quantum spin-models with variable range interactions. Thus, efficient computation of such dynamics is of great importance. While in one dimension, time-dependent density matrix renormalization group methods (t-DMRG) have proven effective under certain conditions, computing dynamics in higher dimensional systems remains an outstanding challenge. Recently we formulated the discrete truncated Wigner approximation (DTWA), a semiclassical method based on the truncated Wigner approximation (TWA) that has been proven to be surprisingly accurate in predicting quench dynamics in high-dimensional lattices with up to tens of thousands of quantum spins. Here, we introduce the DTWA and show how it can compute time-evolution of quantum states in experiments that engineer spin-models with polar molecules in optical lattices or with ions in two-dimensional Penning traps. We show, how the DTWA can provide results for the time-evolution of classical and quantum correlations in quench experiments in regimes where other numerical methods are generally unreliable. We report on progress of how to incorporate higher order corrections to the method, and how to adapt it to systems with both spin and bosonic degrees of freedom.

  9. Canonical versus noncanonical equilibration dynamics of open quantum systems.

    PubMed

    Yang, Chun-Jie; An, Jun-Hong; Luo, Hong-Gang; Li, Yading; Oh, C H

    2014-08-01

    In statistical mechanics, any quantum system in equilibrium with its weakly coupled reservoir is described by a canonical state at the same temperature as the reservoir. Here, by studying the equilibration dynamics of a harmonic oscillator interacting with a reservoir, we evaluate microscopically the condition under which the equilibration to a canonical state is valid. It is revealed that the non-Markovian effect and the availability of a stationary state of the total system play a profound role in the equilibration. In the Markovian limit, the conventional canonical state can be recovered. In the non-Markovian regime, when the stationary state is absent, the system equilibrates to a generalized canonical state at an effective temperature; whenever the stationary state is present, the equilibrium state of the system cannot be described by any canonical state anymore. Our finding of the physical condition on such noncanonical equilibration might have significant impact on statistical physics. A physical scheme based on circuit QED is proposed to test our results. PMID:25215704

  10. Libra: An open-Source "methodology discovery" library for quantum and classical dynamics simulations.

    PubMed

    Akimov, Alexey V

    2016-06-30

    The "methodology discovery" library for quantum and classical dynamics simulations is presented. One of the major foci of the code is on nonadiabatic molecular dynamics simulations with model and atomistic Hamiltonians treated on the same footing. The essential aspects of the methodology, design philosophy, and implementation are discussed. The code capabilities are demonstrated on a number of model and atomistic test cases. It is demonstrated how the library can be used to study methodologies for quantum and classical dynamics, as well as a tool for performing detailed atomistic studies of nonadiabatic processes in molecular systems. The source code and additional information are available on the Web at http://www.acsu.buffalo.edu/~alexeyak/libra/index.html. © 2016 Wiley Periodicals, Inc. PMID:27016373

  11. Quantum de Laval nozzle: Stability and quantum dynamics of sonic horizons in a toroidally trapped Bose gas containing a superflow

    SciTech Connect

    Jain, P.; Bradley, A. S.; Gardiner, C. W.

    2007-08-15

    We study an experimentally realizable system containing stable black hole-white hole acoustic horizons in toroidally trapped Bose-Einstein condensates--the quantum de Laval nozzle. We numerically obtain stationary flow configurations and assess their stability using Bogoliubov theory, finding both in hydrodynamic and nonhydrodynamic regimes there exist dynamically unstable regions associated with the creation of positive and negative energy quasiparticle pairs in analogy with the gravitational Hawking effect. The dynamical instability takes the form of a two mode squeezing interaction between resonant pairs of Bogoliubov modes. We study the evolution of dynamically unstable flows using the truncated Wigner method, which confirms the two mode squeezed state picture of the analogue Hawking effect for low winding number.

  12. A seven-degree-of-freedom, time-dependent quantum dynamics study on the energy efficiency in surmounting the central energy barrier of the OH + CH{sub 3} → O + CH{sub 4} reaction

    SciTech Connect

    Yan, Pengxiu; Wang, Yuping; Li, Yida; Wang, Dunyou

    2015-04-28

    A time-dependent, quantum reaction dynamics calculation with seven degrees of freedom was carried out to study the energy efficiency in surmounting the approximate center energy barrier of OH + CH{sub 3}. The calculation shows the OH vibration excitations greatly enhance the reactivity, whereas the vibrational excitations of CH{sub 3} and the rotational excitations hinder the reactivity. On the basis of equal amount of total energy, although this reaction has a slight early barrier, it is the OH vibrational energy that is the dominate force in promoting the reactivity, not the translational energy. The studies on both the forward O + CH{sub 4} and reverse OH + CH{sub 3} reactions demonstrate, for these central barrier reactions, a small change of the barrier location can significantly change the energy efficacy roles on the reactivity. The calculated rate constants agree with the experimental data.

  13. 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

  14. 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).

  15. 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.

  16. Collision Microscope to Study Many-Body Quantum Entanglement

    NASA Astrophysics Data System (ADS)

    Price, Craig; Liu, Qi; Gemelke, Nathan

    2014-05-01

    Quantum entanglement over long length scales is present in both quantum critical and quantum ordered many-body systems and can often be used as a fingerprint for underlying dynamics or ground-state structure. Limited quantum measurement and thermal back-action via controlled collisions of cold atoms and subsequent optical detection can be used to probe long-range entanglement. Entanglement Entropy has recently arisen as a quantitative vehicle to describe entanglement in thermodynamic systems, and its scaling with area can reveal detailed character of the system. We present progress in constructing an apparatus to experimentally extract Entanglement Entropy through pair-wise entanglement of cold fermionic potassium and bosonic cesium gases. The measurement will be made by translating localized probe atoms through a portion of a strongly entangled sample, then recording the heating effect of back-action after optical detection of probe atoms. To do so, precise independent control over the atoms will be maintained in a bichromatic lattice formed with a monolithic, common-mode optical setup imbedded in a quantum gas microscope. Other applications are discussed, including cooling of a Mott-Insulator and study of non-equilibrium quantum systems.

  17. Hermitian non-Markovian stochastic master equations for quantum dissipative dynamics

    NASA Astrophysics Data System (ADS)

    Yan, Yun-An; Zhou, Yun

    2015-08-01

    It remains a challenge for theory to simulate nonperturbative and non-Markovian quantum dissipative dynamics at low temperatures. In this study we suggest a Hermitian non-Markovian stochastic master equation suitable for dissipative dynamics at arbitrary temperatures. The memory effect of the bath is embedded within two real correlated Gaussian noises. This scheme is numerically verified by the hierarchical equation of motion and symmetry preserving for a symmetric two-level system. An exemplary application is carried out for the dynamics over a broad range of temperatures to investigate the temperature dependence of the Rabi frequency shift and the non-Markovianity.

  18. 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.

  19. 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.

  20. 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

  1. 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.

  2. Quantum critical dynamics of a qubit coupled to an isotropic Lipkin-Meshkov-Glick bath

    SciTech Connect

    Quan, H. T.; Wang, Z. D.; Sun, C. P.

    2007-07-15

    We explore a dynamic signature of quantum phase transition (QPT) in an isotropic Lipkin-Meshkov-Glick (LMG) model by studying the time evolution of a central qubit coupled to it. We evaluate exactly the time-dependent purity, which can be used to measure quantum coherence, of the central qubit. It is found that distinctly different behaviors of the purity as a function of the parameter reveal clearly the QPT point in the system. It is also clarified that the present model is equivalent to an anti-Jaynes-Cummings model under certain conditions.

  3. 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.

  4. 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

  5. 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.

  6. 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.

  7. 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.

  8. 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.

  9. 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.

  10. 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.

  11. Influence of the Inner-Shell Architecture on Quantum Yield and Blinking Dynamics in Core/Multishell Quantum Dots.

    PubMed

    Bajwa, Pooja; Gao, Feng; Nguyen, Anh; Omogo, Benard; Heyes, Colin D

    2016-03-01

    Choosing the composition of a shell for QDs is not trivial, as both the band-edge energy offset and interfacial lattice mismatch influence the final optical properties. One way to balance these competing effects is by forming multishells and/or gradient-alloy shells. However, this introduces multiple interfaces, and their relative effects on quantum yield and blinking are not yet fully understood. Here, we undertake a systematic, comparative study of the addition of inner shells of a single component versus gradient-alloy shells of cadmium/zinc chalogenides onto CdSe cores, and then capping with a thin ZnS outer shell to form various core/multishell configurations. We show that architecture of the inner shell between the CdSe core and the outer ZnS shell significantly influences both the quantum yield and blinking dynamics, but that these effects are not correlated-a high ensemble quantum yield doesn't necessarily equate to reduced blinking. Two mathematical models have been proposed to describe the blinking dynamics-the more common power-law model and a more recent multiexponential model. By binning the same data with 1 and 20 ms resolution, we show that the on times can be better described by the multiexponential model, whereas the off times can be better described by the power-law model. We discuss physical mechanisms that might explain this behavior and how it can be affected by the inner-shell architecture. PMID:26693950

  12. 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.

  13. Quantum Dynamics for de Sitter Radiation

    NASA Astrophysics Data System (ADS)

    Kim, Sang Pyo

    2012-02-01

    We revisit the Hamiltonian formalism for a massive scalar field and study the particle production in a de Sitter space. In the invariant-operator picture the time-dependent annihilation and creation operators are constructed in terms of a complex solution to the classical equation of motion for the field and the Gaussian wave function for each Fourier mode is found which is an exact solution to the Schrödinger equation. The in-out formalism is reformulated by the annihilation and creation operators and the Gaussian wave functions. The de Sitter radiation from the in-out formalism differs from the Gibbons-Hawking radiation in the planar coordinates, and we discuss the discrepancy of the particle production by the two methods.

  14. Spatial mode dynamics in wide-aperture quantum-dot lasers

    SciTech Connect

    Mukherjee, Jayanta; McInerney, John G.

    2009-05-15

    We present a systematic theoretical study of spatial mode dynamics in wide-aperture semiconductor quantum-dot lasers within the Maxwell-Bloch formalism. Our opto-electro-thermal model self-consistently captures the essential dynamical coupling between field, polarization, and carrier density in both thermal and nonthermal regimes, providing detailed description of the complex spatiotemporal modal intensity structure and spectra in these novel devices and broad area edge-emitting lasers in general. Using linear stability analysis and high resolution adaptive-grid finite element numerical simulation, we show that in the nonthermal regime, the presence of inhomogeneous broadening in quantum-dot active media leads to suppressed filamentation and enhanced spatial coherence compared to conventional quantum well devices with comparable phase-amplitude coupling (alpha parameter). Increasing the degree of inhomogeneous broadening in the active medium leads to further improvement in spatial coherence. In the thermal regime, there is further suppression of filamentation in the inhomogeneously broadened quantum-dot active medium; however, the spatial coherence aided by inhomogeneous broadening is partly lost due to the effect of temperature on cavity detuning. We propose that device designs based on optimized inhomogeneous broadening of quantum-dot gain medium could ultimately lead to diffraction-limited outputs in the quasi-cw regime which are still very difficult to achieve in conventional wide-aperture designs.

  15. Theoretical Studies of Classical and Quantum Systems

    NASA Astrophysics Data System (ADS)

    Wu, Jian

    1995-01-01

    Two implementations of the Backward Euler method for simulating molecular fluids are compared with brownian dynamics and molecular dynamics simulations. The four methods are used to compute equilibrium and time-dependent properties of a single diatomic molecule, liquid argon, a single butane molecule and liquid butane. We show that the Backward Euler simulation under-estimates the thermodynamic properties of the liquids, predicts liquid structures which are too solid-like, and incorrectly represents dynamical relaxation processes. Also, we show that any agreement between results from the Backward Euler simulation and quantum mechanics is accidental. Although the Backward Euler method allows longer time-steps to be used in simulations, the time-consuming energy minimization required at every time-step decreases significantly the overall computational efficiency. Even when time-steps more than 20 times larger than that required for energy and momentum conservation are used, neither implementation of the Backward Euler algorithm is more accurate than standard molecular dynamics calculations with the same time-step. We conclude that the new method offers no advantage over more usual methods for simulations and that it often predicts incorrect results. In particular, we see no evidence that the method will allow long-time dynamics of polymers and macromolecules to be simulated either accurately or efficiently. Neural and charged xenon in ^4 He clusters at zero temperature have been studied systematically for clusters of different size, up to a thousand particles, by employing variational and diffusion Monte Carlo methods with different choices of pairwise wave functions to describe the correlation between atoms. The static structure characterizing the atomic impurities is discussed with respect to helium density profiles and energy changes induced by adding helium atoms to a cluster one at a time. The effect of the uncertainty of the interaction potential between

  16. Including Quantum Effects in the Dynamics of Complex (i.e., Large)Molecular Systems

    SciTech Connect

    Miller, William H.

    2006-04-27

    The development in the 1950's and 60's of crossed molecular beam methods for studying chemical reactions at the single-collision molecular level stimulated the need and desire for theoretical methods to describe these and other dynamical processes in molecular systems. Chemical dynamics theory has made great strides in the ensuing decades, so that methods are now available for treating the quantum dynamics of small molecular systems essentially completely. For the large molecular systems that are of so much interest nowadays (e.g. chemical reactions in solution, in clusters, in nano-structures, in biological systems, etc.), however, the only generally available theoretical approach is classical molecular dynamics (MD) simulations. Much effort is currently being devoted to the development of approaches for describing the quantum dynamics of these complex systems. This paper reviews some of these approaches, especially the use of semiclassical approximations for adding quantum effects to classical MD simulations, also showing some new versions that should make these semiclassical approaches even more practical and accurate.

  17. Quantum dynamics in continuum for proton transport—Generalized correlation

    PubMed Central

    Chen, Duan; Wei, Guo-Wei

    2012-01-01

    As a key process of many biological reactions such as biological energy transduction or human sensory systems, proton transport has attracted much research attention in biological, biophysical, and mathematical fields. A quantum dynamics in continuum framework has been proposed to study proton permeation through membrane proteins in our earlier work and the present work focuses on the generalized correlation of protons with their environment. Being complementary to electrostatic potentials, generalized correlations consist of proton-proton, proton-ion, proton-protein, and proton-water interactions. In our approach, protons are treated as quantum particles while other components of generalized correlations are described classically and in different levels of approximations upon simulation feasibility and difficulty. Specifically, the membrane protein is modeled as a group of discrete atoms, while ion densities are approximated by Boltzmann distributions, and water molecules are represented as a dielectric continuum. These proton-environment interactions are formulated as convolutions between number densities of species and their corresponding interaction kernels, in which parameters are obtained from experimental data. In the present formulation, generalized correlations are important components in the total Hamiltonian of protons, and thus is seamlessly embedded in the multiscale/multiphysics total variational model of the system. It takes care of non-electrostatic interactions, including the finite size effect, the geometry confinement induced channel barriers, dehydration and hydrogen bond effects, etc. The variational principle or the Euler-Lagrange equation is utilized to minimize the total energy functional, which includes the total Hamiltonian of protons, and obtain a new version of generalized Laplace-Beltrami equation, generalized Poisson-Boltzmann equation and generalized Kohn-Sham equation. A set of numerical algorithms, such as the matched interface and

  18. Quantum dynamics in continuum for proton transport—Generalized correlation

    NASA Astrophysics Data System (ADS)

    Chen, Duan; Wei, Guo-Wei

    2012-04-01

    As a key process of many biological reactions such as biological energy transduction or human sensory systems, proton transport has attracted much research attention in biological, biophysical, and mathematical fields. A quantum dynamics in continuum framework has been proposed to study proton permeation through membrane proteins in our earlier work and the present work focuses on the generalized correlation of protons with their environment. Being complementary to electrostatic potentials, generalized correlations consist of proton-proton, proton-ion, proton-protein, and proton-water interactions. In our approach, protons are treated as quantum particles while other components of generalized correlations are described classically and in different levels of approximations upon simulation feasibility and difficulty. Specifically, the membrane protein is modeled as a group of discrete atoms, while ion densities are approximated by Boltzmann distributions, and water molecules are represented as a dielectric continuum. These proton-environment interactions are formulated as convolutions between number densities of species and their corresponding interaction kernels, in which parameters are obtained from experimental data. In the present formulation, generalized correlations are important components in the total Hamiltonian of protons, and thus is seamlessly embedded in the multiscale/multiphysics total variational model of the system. It takes care of non-electrostatic interactions, including the finite size effect, the geometry confinement induced channel barriers, dehydration and hydrogen bond effects, etc. The variational principle or the Euler-Lagrange equation is utilized to minimize the total energy functional, which includes the total Hamiltonian of protons, and obtain a new version of generalized Laplace-Beltrami equation, generalized Poisson-Boltzmann equation and generalized Kohn-Sham equation. A set of numerical algorithms, such as the matched interface and

  19. Quantum dynamics in continuum for proton transport--generalized correlation.

    PubMed

    Chen, Duan; Wei, Guo-Wei

    2012-04-01

    As a key process of many biological reactions such as biological energy transduction or human sensory systems, proton transport has attracted much research attention in biological, biophysical, and mathematical fields. A quantum dynamics in continuum framework has been proposed to study proton permeation through membrane proteins in our earlier work and the present work focuses on the generalized correlation of protons with their environment. Being complementary to electrostatic potentials, generalized correlations consist of proton-proton, proton-ion, proton-protein, and proton-water interactions. In our approach, protons are treated as quantum particles while other components of generalized correlations are described classically and in different levels of approximations upon simulation feasibility and difficulty. Specifically, the membrane protein is modeled as a group of discrete atoms, while ion densities are approximated by Boltzmann distributions, and water molecules are represented as a dielectric continuum. These proton-environment interactions are formulated as convolutions between number densities of species and their corresponding interaction kernels, in which parameters are obtained from experimental data. In the present formulation, generalized correlations are important components in the total Hamiltonian of protons, and thus is seamlessly embedded in the multiscale/multiphysics total variational model of the system. It takes care of non-electrostatic interactions, including the finite size effect, the geometry confinement induced channel barriers, dehydration and hydrogen bond effects, etc. The variational principle or the Euler-Lagrange equation is utilized to minimize the total energy functional, which includes the total Hamiltonian of protons, and obtain a new version of generalized Laplace-Beltrami equation, generalized Poisson-Boltzmann equation and generalized Kohn-Sham equation. A set of numerical algorithms, such as the matched interface and

  20. Dynamics of quantum correlation for a qubit-qutrit system in the presence of the dephasing environments

    NASA Astrophysics Data System (ADS)

    Hao, Xiao-Ning; Hou, Jin-Chuan; Li, Jun-Qi

    2016-07-01

    We analytically study the dynamic behaviors of quantum correlation measured by three kinds of measures including quantum discord (QD), geometric quantum discord (GQD) and one-norm GQD for a qubit-qutrit system under the influence of dephasing environments with Ohmic-like spectral densities at nonzero temperature. It is shown that the similar evolution behaviors may be obtained for sub-Ohmic and Ohmic reservoirs. By properly choosing the system's initial states and reservoir temperature, quantum correlation can take on some interesting results, such as the frozen and double sudden transition as well as the "revival" phenomenon, etc. Meanwhile, the remarkable similarities and differences among these correlation measures are also analyzed in detail and some significant results are presented. Our results provide some important information for the application of quantum correlation in hybrid qubit-qutrit systems in quantum information.

  1. Dynamics of quantum correlation for a qubit-qutrit system in the presence of the dephasing environments

    NASA Astrophysics Data System (ADS)

    Hao, Xiao-Ning; Hou, Jin-Chuan; Li, Jun-Qi

    2016-04-01

    We analytically study the dynamic behaviors of quantum correlation measured by three kinds of measures including quantum discord (QD), geometric quantum discord (GQD) and one-norm GQD for a qubit-qutrit system under the influence of dephasing environments with Ohmic-like spectral densities at nonzero temperature. It is shown that the similar evolution behaviors may be obtained for sub-Ohmic and Ohmic reservoirs. By properly choosing the system's initial states and reservoir temperature, quantum correlation can take on some interesting results, such as the frozen and double sudden transition as well as the "revival" phenomenon, etc. Meanwhile, the remarkable similarities and differences among these correlation measures are also analyzed in detail and some significant results are presented. Our results provide some important information for the application of quantum correlation in hybrid qubit-qutrit systems in quantum information.

  2. 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.

  3. 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.

  4. 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.

  5. 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

  6. Computational relativistic quantum dynamics and its application to relativistic tunneling and Kapitza-Dirac scattering

    NASA Astrophysics Data System (ADS)

    Bauke, Heiko; Klaiber, Michael; Yakaboylu, Enderalp; Hatsagortsyan, Karen Z.; Ahrens, Sven; Müller, Carsten; Keitel, Christoph H.

    2013-05-01

    Computational methods are indispensable to study the quantum dynamics of relativistic light-matter interactions in parameter regimes where analytical methods become inapplicable. We present numerical methods for solving the time-dependent Dirac equation and the time-dependent Klein-Gordon equation and their implementation on high performance graphics cards. These methods allow us to study tunneling from hydrogen-like highly charged ions in strong laser fields and Kapitza-Dirac scattering in the relativistic regime.

  7. Acoustic wave absorption as a probe of dynamical geometrical response of fractional quantum Hall liquids

    NASA Astrophysics Data System (ADS)

    Yang, Kun

    2016-04-01

    We show that an acoustic crystalline wave gives rise to an effect similar to that of a gravitational wave to an electron gas. Applying this idea to a two-dimensional electron gas in the fractional quantum Hall regime, this allows for experimental study of its intra-Landau level dynamical response in the long-wavelength limit. To study such response we generalize Haldane's geometrical description of fractional quantum Hall states to situations where the external metric is time dependent. We show that such time-dependent metric (generated by acoustic wave) couples to collective modes of the system, including a quadrapolar mode at long wavelength, and magnetoroton at finite wavelength. Energies of these modes can be revealed in spectroscopic measurements, controlled by strain-induced Fermi velocity anisotropy. We argue that such geometrical probe provides a potentially highly useful alternative probe of quantum Hall liquids, in addition to the usual electromagnetic response.

  8. Robust Timing Synchronization for Aviation Communications, and Efficient Modulation and Coding Study for Quantum Communication

    NASA Technical Reports Server (NTRS)

    Xiong, Fugin

    2003-01-01

    One half of Professor Xiong's effort will investigate robust timing synchronization schemes for dynamically varying characteristics of aviation communication channels. The other half of his time will focus on efficient modulation and coding study for the emerging quantum communications.

  9. 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.

  10. Quantum chaotic scattering in graphene systems in the absence of invariant classical dynamics

    NASA Astrophysics Data System (ADS)

    Wang, Guang-Lei; Ying, Lei; Lai, Ying-Cheng; Grebogi, Celso

    2013-05-01

    Quantum chaotic scattering is referred to as the study of quantum behaviors of open Hamiltonian systems that exhibit transient chaos in the classical limit. Traditionally a central issue in this field is how the elements of the scattering matrix or their functions fluctuate as a system parameter, e.g., the electron Fermi energy, is changed. A tacit hypothesis underlying previous works was that the underlying classical phase-space structure remains invariant as the parameter varies, so semiclassical theory can be used to explain various phenomena in quantum chaotic scattering. There are, however, experimental situations where the corresponding classical chaotic dynamics can change characteristically with some physical parameter. Multiple-terminal quantum dots are one such example where, when a magnetic field is present, the classical chaotic-scattering dynamics can change between being nonhyperbolic and being hyperbolic as the Fermi energy is changed continuously. For such systems semiclassical theory is inadequate to account for the characteristics of conductance fluctuations with the Fermi energy. To develop a general framework for quantum chaotic scattering associated with variable classical dynamics, we use multi-terminal graphene quantum-dot systems as a prototypical model. We find that significant conductance fluctuations occur with the Fermi energy even for fixed magnetic field strength, and the characteristics of the fluctuation patterns depend on the energy. We propose and validate that the statistical behaviors of the conductance-fluctuation patterns can be understood by the complex eigenvalue spectrum of the generalized, complex Hamiltonian of the system which includes self-energies resulted from the interactions between the device and the semi-infinite leads. As the Fermi energy is increased, complex eigenvalues with extremely smaller imaginary parts emerge, leading to sharp resonances in the conductance.

  11. Bright bichromatic entanglement and quantum dynamics of sum frequency generation

    SciTech Connect

    Olsen, M. K.; Bradley, A. S.

    2008-02-15

    We investigate the quantum properties of the well-known process of sum frequency generation, showing that it is potentially a very useful source of nonclassical states of the electromagnetic field, some of which are not possible with the more common techniques. We show that it can produce quadrature squeezed light, bright bichromatic entangled states, and symmetric and asymmetric demonstrations of the Einstein-Podolsky-Rosen paradox. We also show that the semiclassical equations totally fail to describe the mean-field dynamics when the cavity is strongly pumped.

  12. Dynamic quantum secret sharing protocol based on GHZ state

    NASA Astrophysics Data System (ADS)

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

    2014-08-01

    This work proposes a new dynamic quantum secret sharing (DQSS) protocol using the measurement property of Greenberger-Horne-Zeilinger state and the controlled-NOT gate. In the proposed DQSS protocol, an agent can obtain a shadow of the secret key by simply performing a measurement on single photons. In comparison with the existing DQSS protocols, it provides better qubit efficiency and has an easy way to add a new agent. The proposed protocol is also free from the eavesdropping attack, the collusion attack, and can have an honesty check on a revoked agent.

  13. Accurate nonadiabatic quantum dynamics on the cheap: Making the most of mean field theory with master equations

    SciTech Connect

    Kelly, Aaron; Markland, Thomas E.; Brackbill, Nora

    2015-03-07

    In this article, we show how Ehrenfest mean field theory can be made both a more accurate and efficient method to treat nonadiabatic quantum dynamics by combining it with the generalized quantum master equation framework. The resulting mean field generalized quantum master equation (MF-GQME) approach is a non-perturbative and non-Markovian theory to treat open quantum systems without any restrictions on the form of the Hamiltonian that it can be applied to. By studying relaxation dynamics in a wide range of dynamical regimes, typical of charge and energy transfer, we show that MF-GQME provides a much higher accuracy than a direct application of mean field theory. In addition, these increases in accuracy are accompanied by computational speed-ups of between one and two orders of magnitude that become larger as the system becomes more nonadiabatic. This combination of quantum-classical theory and master equation techniques thus makes it possible to obtain the accuracy of much more computationally expensive approaches at a cost lower than even mean field dynamics, providing the ability to treat the quantum dynamics of atomistic condensed phase systems for long times.

  14. Instability and dynamics of two nonlinearly coupled intense laser beams in a quantum plasma

    SciTech Connect

    Wang Yunliang; Shukla, P. K.; Eliasson, B.

    2013-01-15

    We consider nonlinear interactions between two relativistically strong laser beams and a quantum plasma composed of degenerate electron fluids and immobile ions. The collective behavior of degenerate electrons is modeled by quantum hydrodynamic equations composed of the electron continuity, quantum electron momentum (QEM) equation, as well as the Poisson and Maxwell equations. The QEM equation accounts the quantum statistical electron pressure, the quantum electron recoil due to electron tunneling through the quantum Bohm potential, electron-exchange, and electron-correlation effects caused by electron spin, and relativistic ponderomotive forces (RPFs) of two circularly polarized electromagnetic (CPEM) beams. The dynamics of the latter are governed by nonlinear wave equations that include nonlinear currents arising from the relativistic electron mass increase in the CPEM wave fields, as well as from the beating of the electron quiver velocity and electron density variations reinforced by the RPFs of the two CPEM waves. Furthermore, nonlinear electron density variations associated with the driven (by the RPFs) quantum electron plasma oscillations obey a coupled nonlinear Schroedinger and Poisson equations. The nonlinearly coupled equations for our purposes are then used to obtain a general dispersion relation (GDR) for studying the parametric instabilities and the localization of CPEM wave packets in a quantum plasma. Numerical analyses of the GDR reveal that the growth rate of a fastest growing parametrically unstable mode is in agreement with the result that has been deduced from numerical simulations of the governing nonlinear equations. Explicit numerical results for two-dimensional (2D) localized CPEM wave packets at nanoscales are also presented. Possible applications of our investigation to intense laser-solid density compressed plasma experiments are highlighted.

  15. PREFACE: Fourth Meeting on Constrained Dynamics and Quantum Gravity

    NASA Astrophysics Data System (ADS)

    Cadoni, Mariano; Cavaglia, Marco; Nelson, Jeanette E.

    2006-04-01

    , France) Michael Mueller (Sardinien.com, Cagliari, Italy) Mario Nadalini (Università di Trento, Italy) José Navarro-Salas (Universidad de Valencia, Spain) Jeanette E. Nelson (Università di Torino, Italy) Alexander Nesterov (Universidad de Guadalajara, Mexico) Hermann Nicolai (Albert-Einstein-Institut, Golm, Germany) Daniele Oriti (DAMTP, University of Cambridge, UK) Marcello Ortaggio (Charles University, Prague, Czech Republic) Silvio Pallua (University of Zagreb, Croatia) Matej Pavsic (Jozef Stefan Institute, Ljubljana, Slovenia) Wlodzimierz Piechocki (Soltan Inst. for Nuclear Studies, Warsaw, Poland) Nicola Pinamonti (Università di Trento, Italy) J. Brian Pitts (University of Notre Dame, Indiana, USA) Vojtech Pravda (Academy of Sciences, Praha, Czech Rep.) Gianpaolo Procopio (DAMTP, University of Cambridge, UK) Alice Rogers (King's College London, UK) Efrain Rojas (Universidad Veracruzana, Mexico) James Ryan (DAMTP, University of Cambridge, UK) Augusto Sagnotti (Università di Roma Tor Vergata, Italy) Wenceslao Santiago-German (University of California at Davis, USA) Stefano Sciuto (Università di Torino, Italy) Domenico Seminara (Università di Firenze, Italy) Lorenzo Sindoni (Università di Udine, Italy) Kellogg S. Stelle (Imperial College, London, UK) Cosimo Stornaiolo (INFN, Sezione di Napoli, Italy) Ward Struyve (Perimeter Institute, Waterloo, Canada) Makoto Tanabe (Waseda University, Tokyo, Japan) Daniel Terno (Perimeter Institute, Waterloo, Canada) Charles Wang (Lancaster University, UK) Silke Weinfurtner (Victoria University, Wellington, New Zealand) Hans Westman (Perimeter Institute, Waterloo, Canada) Ruth Williams (DAMTP, University of Cambridge, UK) Tetsuyuki Yukawa (Graduate U. for Adv. Studies, Kanagawa, Japan) Jorge Zanelli (CECS, Santiago, Chile) Fourth Meeting on Constrained <span class=Dynamics and Quantum Gravity Conference photo" SRC="http://ej.iop.org/images/1742-6596/33/1/E01/QG05.jpg"/>

  16. 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.

  17. Protection of quantum systems by nested dynamical decoupling

    SciTech Connect

    Wang Zhenyu; Liu Renbao

    2011-02-15

    Based on a theorem we establish on dynamical decoupling of time-dependent systems, we present a scheme of nested Uhrig dynamical decoupling (NUDD) to protect multiqubit systems in generic quantum baths to arbitrary decoupling orders, using only single-qubit operations. The number of control pulses in NUDD increases polynomially with the decoupling order. For general multilevel systems, this scheme can preserve a set of unitary Hermitian system operators which mutually either commute or anticommute, and hence all operators in the Lie algebra generated from this set of operators, generating an effective symmetry group for the system up to a given order of precision. NUDD can be implemented with pulses of finite amplitude, up to an error in the second order of the pulse durations.

  18. 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.

  19. Three Dimensional Observations of Quantum Vortex Dynamics in Superfluid Helium

    NASA Astrophysics Data System (ADS)

    Megson, Peter; Lathrop, Daniel

    Liquid helium, when cooled below 2.17 K, becomes a superfluid with exotic physical properties such as flow without friction. Superfluid flow is irrotational except about line-like topological phase defects with quantized circulation, known as quantum vortices. The dynamics of these vortices include events such as reconnection, wherein vortices meet and exchange tails, and Kelvin wave propagation, a possible mechanism for energy dissipation. We observe the dynamics of fluorescent nanoparticles trapped on the vortices using a newly developed 3D stereographic system. This talk will present new observations of reconnection events and analysis comparing vortex reconnection behavior in three dimensions to previous work that observed such events in two-dimensional projection. In particular, we discuss the power law scaling of vortex separation as a function of time and the effect of the initial angle of separation between the vortex filaments.

  20. Dynamic Nuclear Polarization and the Paradox of Quantum Thermalization

    NASA Astrophysics Data System (ADS)

    De Luca, Andrea; Rosso, Alberto

    2015-08-01

    Dynamic nuclear polarization (DNP) is to date the most effective technique to increase the nuclear polarization opening disruptive perspectives for medical applications. In a DNP setting, the interacting spin system is quasi-isolated and brought out of equilibrium by microwave irradiation. Here we show that the resulting stationary state strongly depends on the ergodicity properties of the spin many-body eigenstates. In particular, the dipolar interactions compete with the disorder induced by local magnetic fields resulting in two distinct dynamical phases: while for weak interaction, only a small enhancement of polarization is observed, for strong interactions the spins collectively equilibrate to an extremely low effective temperature that boosts DNP efficiency. We argue that these two phases are intimately related to the problem of thermalization in closed quantum systems where a many-body localization transition can occur varying the strength of the interactions.

  1. Non-equilibrium dynamics in AMO quantum simulators

    NASA Astrophysics Data System (ADS)

    Daley, Andrew

    2016-05-01

    Recently, the possibility to control and measure AMO systems time-dependently has generated a lot of progress in exploring out-of-equilibrium dynamics for strongly interacting many-particle systems. This connects directly to fundamental questions relating to the relaxation of such systems to equilibrium, as well as the spreading of correlations and build-up of entanglement. While ultracold atoms allow for exceptional microscopic control over quantum gases with short-range interactions, experiments with polar molecules and chains of trapped ions now also offer the possibility to investigate spin models with long-range interactions. I will give an introduction to the recent developments in this area, illustrated with two examples: (i) the possibility to measurement entanglement for many itinerant particles with ultracold atoms in optical lattices, and (ii) new opportunities to compare dynamics with short and long-range interactions, especially using systems of trapped ions, where it is possible to control the effective range of interactions.

  2. A new time-frequency method to reveal quantum dynamics of atomic hydrogen in intense laser pulses: Synchrosqueezing transform

    SciTech Connect

    Sheu, Yae-lin; Hsu, Liang-Yan; Wu, Hau-tieng; Li, Peng-Cheng; Chu, Shih-I

    2014-11-15

    This study introduces a new adaptive time-frequency (TF) analysis technique, the synchrosqueezing transform (SST), to explore the dynamics of a laser-driven hydrogen atom at an ab initio level, upon which we have demonstrated its versatility as a new viable venue for further exploring quantum dynamics. For a signal composed of oscillatory components which can be characterized by instantaneous frequency, the SST enables rendering the decomposed signal based on the phase information inherited in the linear TF representation with mathematical support. Compared with the classical type of TF methods, the SST clearly depicts several intrinsic quantum dynamical processes such as selection rules, AC Stark effects, and high harmonic generation.

  3. 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.

  4. Quantum dynamics study on the CHIPR potential energy surface for the hydroperoxyl radical: the reactions O + OH⇋O2 + H.

    PubMed

    Teixidor, Marc Moix; Varandas, António J C

    2015-01-01

    Quantum scattering calculations of the O((3)P)+OH((2)Π)⇌O2((3)Σg (-))+H((2)S) reactions are presented using the combined-hyperbolic-inverse-power-representation potential energy surface [A. J. C. Varandas, J. Chem. Phys. 138, 134117 (2013)], which employs a realistic, ab initio-based, description of both the valence and long-range interactions. The calculations have been performed with the ABC time-independent quantum reactive scattering computer program based on hyperspherical coordinates. The reactivity of both arrangements has been investigated, with particular attention paid to the effects of vibrational excitation. By using the J-shifting approximation, rate constants are also reported for both the title reactions. PMID:25573563

  5. Quantum dynamics study on the CHIPR potential energy surface for the hydroperoxyl radical: The reactions O + OH⇋O2 + H

    NASA Astrophysics Data System (ADS)

    Teixidor, Marc Moix; Varandas, António J. C.

    2015-01-01

    Quantum scattering calculations of the O ( 3 P ) + OH ( 2 Π ) ⇌ O 2 ( 3 Σg - ) + H ( 2 S ) reactions are presented using the combined-hyperbolic-inverse-power-representation potential energy surface [A. J. C. Varandas, J. Chem. Phys. 138, 134117 (2013)], which employs a realistic, ab initio-based, description of both the valence and long-range interactions. The calculations have been performed with the ABC time-independent quantum reactive scattering computer program based on hyperspherical coordinates. The reactivity of both arrangements has been investigated, with particular attention paid to the effects of vibrational excitation. By using the J-shifting approximation, rate constants are also reported for both the title reactions.

  6. Quantum dynamics study on the CHIPR potential energy surface for the hydroperoxyl radical: The reactions O + OH⇋O{sub 2} + H

    SciTech Connect

    Teixidor, Marc Moix; Varandas, António J. C.

    2015-01-07

    Quantum scattering calculations of the O({sup 3}P)+OH({sup 2}Π)⇌O{sub 2}({sup 3}Σ{sub g}{sup −})+H({sup 2}S) reactions are presented using the combined-hyperbolic-inverse-power-representation potential energy surface [A. J. C. Varandas, J. Chem. Phys. 138, 134117 (2013)], which employs a realistic, ab initio-based, description of both the valence and long-range interactions. The calculations have been performed with the ABC time-independent quantum reactive scattering computer program based on hyperspherical coordinates. The reactivity of both arrangements has been investigated, with particular attention paid to the effects of vibrational excitation. By using the J-shifting approximation, rate constants are also reported for both the title reactions.

  7. Quantum trajectory tests of radical-pair quantum dynamics in CIDNP measurements of photosynthetic reaction centers

    NASA Astrophysics Data System (ADS)

    Tsampourakis, K.; Kominis, I. K.

    2015-11-01

    Chemically induced dynamic nuclear polarization is a ubiquitous phenomenon in photosynthetic reaction centers. The relevant nuclear spin observables are a direct manifestation of the radical-pair mechanism. We here use quantum trajectories to describe the time evolution of radical-pairs, and compare their prediction of nuclear spin observables to the one derived from the radical-pair master equation. While our approach provides a consistent description, we unravel a major inconsistency within the conventional theory, thus challenging the theoretical interpretation of numerous CIDNP experiments sensitive to radical-pair reaction kinetics.

  8. Quantum Thermal Bath for Path Integral Molecular Dynamics Simulation.

    PubMed

    Brieuc, Fabien; Dammak, Hichem; Hayoun, Marc

    2016-03-01

    The quantum thermal bath (QTB) method has been recently developed to account for the quantum nature of the nuclei by using standard molecular dynamics (MD) simulation. QTB-MD is an efficient but approximate method when dealing with strongly anharmonic systems, while path integral molecular dynamics (PIMD) gives exact results but in a huge amount of computation time. The QTB and PIMD methods have been combined in order to improve the PIMD convergence or correct the failures of the QTB-MD technique. Therefore, a new power spectral density of the random force within the QTB has been developed. A modified centroid-virial estimator of the kinetic energy, especially adapted to QTB-PIMD, has also been proposed. The method is applied to selected systems: a one-dimensional double-well system, a ferroelectric phase transition, and the position distribution of an hydrogen atom in a fuel cell material. The advantage of the QTB-PIMD method is its ability to give exact results with a more reasonable computation time for strongly anharmonic systems. PMID:26799437

  9. On the fundamental role of dynamics in quantum physics

    NASA Astrophysics Data System (ADS)

    Hofmann, Holger F.

    2016-05-01

    Quantum theory expresses the observable relations between physical properties in terms of probabilities that depend on the specific context described by the "state" of a system. However, the laws of physics that emerge at the macroscopic level are fully deterministic. Here, it is shown that the relation between quantum statistics and deterministic dynamics can be explained in terms of ergodic averages over complex valued probabilities, where the fundamental causality of motion is expressed by an action that appears as the phase of the complex probability multiplied with the fundamental constant ħ. Importantly, classical physics emerges as an approximation of this more fundamental theory of motion, indicating that the assumption of a classical reality described by differential geometry is merely an artefact of an extrapolation from the observation of macroscopic dynamics to a fictitious level of precision that does not exist within our actual experience of the world around us. It is therefore possible to completely replace the classical concepts of trajectories with the more fundamental concept of action phase probabilities as a universally valid description of the deterministic causality of motion that is observed in the physical world.

  10. A dynamical time operator in Dirac's relativistic quantum mechanics

    NASA Astrophysics Data System (ADS)

    Bauer, M.

    2014-03-01

    A self-adjoint dynamical time operator is introduced in Dirac's relativistic formulation of quantum mechanics and shown to satisfy a commutation relation with the Hamiltonian analogous to that of the position and momentum operators. The ensuing time-energy uncertainty relation involves the uncertainty in the instant of time when the wave packet passes a particular spatial position and the energy uncertainty associated with the wave packet at the same time, as envisaged originally by Bohr. The instantaneous rate of change of the position expectation value with respect to the simultaneous expectation value of the dynamical time operator is shown to be the phase velocity, in agreement with de Broglie's hypothesis of a particle associated wave whose phase velocity is larger than c. Thus, these two elements of the original basis and interpretation of quantum mechanics are integrated into its formal mathematical structure. Pauli's objection is shown to be resolved or circumvented. Possible relevance to current developments in electron channeling, in interference in time, in Zitterbewegung-like effects in spintronics, graphene and superconducting systems and in cosmology is noted.

  11. Impact of topology in causal dynamical triangulations quantum gravity

    NASA Astrophysics Data System (ADS)

    Ambjørn, J.; Drogosz, Z.; Gizbert-Studnicki, J.; Görlich, A.; Jurkiewicz, J.; Nemeth, D.

    2016-08-01

    We investigate the impact of spatial topology in 3 +1 -dimensional causal dynamical triangulations (CDT) by performing numerical simulations with toroidal spatial topology instead of the previously used spherical topology. In the case of spherical spatial topology, we observed in the so-called phase C an average spatial volume distribution n (t ) which after a suitable time redefinition could be identified as the spatial volume distribution of the four-sphere. Imposing toroidal spatial topology, we find that the average spatial volume distribution n (t ) is constant. By measuring the covariance matrix of spatial volume fluctuations, we determine the form of the effective action. The difference compared to the spherical case is that the effective potential has changed such that it allows a constant average n (t ) . This is what we observe and this is what one would expect from a minisuperspace GR action, where only the scale factor is kept as dynamical variable. Although no background geometry is put in by hand, the full quantum theory of CDT is also with toroidal spatial toplogy able to identify a classical background geometry around which there are well-defined quantum fluctuations.

  12. Quenching of dynamic nuclear polarization by spin-orbit coupling in GaAs quantum dots.

    PubMed

    Nichol, John M; Harvey, Shannon P; Shulman, Michael D; Pal, Arijeet; Umansky, Vladimir; Rashba, Emmanuel I; Halperin, Bertrand I; Yacoby, Amir

    2015-01-01

    The central-spin problem is a widely studied model of quantum decoherence. Dynamic nuclear polarization occurs in central-spin systems when electronic angular momentum is transferred to nuclear spins and is exploited in quantum information processing for coherent spin manipulation. However, the mechanisms limiting this process remain only partially understood. Here we show that spin-orbit coupling can quench dynamic nuclear polarization in a GaAs quantum dot, because spin conservation is violated in the electron-nuclear system, despite weak spin-orbit coupling in GaAs. Using Landau-Zener sweeps to measure static and dynamic properties of the electron spin-flip probability, we observe that the size of the spin-orbit and hyperfine interactions depends on the magnitude and direction of applied magnetic field. We find that dynamic nuclear polarization is quenched when the spin-orbit contribution exceeds the hyperfine, in agreement with a theoretical model. Our results shed light on the surprisingly strong effect of spin-orbit coupling in central-spin systems. PMID:26184854

  13. Quenching of dynamic nuclear polarization by spin-orbit coupling in GaAs quantum dots

    NASA Astrophysics Data System (ADS)

    Nichol, John M.; Harvey, Shannon P.; Shulman, Michael D.; Pal, Arijeet; Umansky, Vladimir; Rashba, Emmanuel I.; Halperin, Bertrand I.; Yacoby, Amir

    2015-07-01

    The central-spin problem is a widely studied model of quantum decoherence. Dynamic nuclear polarization occurs in central-spin systems when electronic angular momentum is transferred to nuclear spins and is exploited in quantum information processing for coherent spin manipulation. However, the mechanisms limiting this process remain only partially understood. Here we show that spin-orbit coupling can quench dynamic nuclear polarization in a GaAs quantum dot, because spin conservation is violated in the electron-nuclear system, despite weak spin-orbit coupling in GaAs. Using Landau-Zener sweeps to measure static and dynamic properties of the electron spin-flip probability, we observe that the size of the spin-orbit and hyperfine interactions depends on the magnitude and direction of applied magnetic field. We find that dynamic nuclear polarization is quenched when the spin-orbit contribution exceeds the hyperfine, in agreement with a theoretical model. Our results shed light on the surprisingly strong effect of spin-orbit coupling in central-spin systems.

  14. Quenching of dynamic nuclear polarization by spin–orbit coupling in GaAs quantum dots

    PubMed Central

    Nichol, John M.; Harvey, Shannon P.; Shulman, Michael D.; Pal, Arijeet; Umansky, Vladimir; Rashba, Emmanuel I.; Halperin, Bertrand I.; Yacoby, Amir

    2015-01-01

    The central-spin problem is a widely studied model of quantum decoherence. Dynamic nuclear polarization occurs in central-spin systems when electronic angular momentum is transferred to nuclear spins and is exploited in quantum information processing for coherent spin manipulation. However, the mechanisms limiting this process remain only partially understood. Here we show that spin–orbit coupling can quench dynamic nuclear polarization in a GaAs quantum dot, because spin conservation is violated in the electron–nuclear system, despite weak spin–orbit coupling in GaAs. Using Landau–Zener sweeps to measure static and dynamic properties of the electron spin–flip probability, we observe that the size of the spin–orbit and hyperfine interactions depends on the magnitude and direction of applied magnetic field. We find that dynamic nuclear polarization is quenched when the spin–orbit contribution exceeds the hyperfine, in agreement with a theoretical model. Our results shed light on the surprisingly strong effect of spin–orbit coupling in central-spin systems. PMID:26184854

  15. High-energy Quantum Dynamics in Ultra-Intense Laser Pulses

    SciTech Connect

    Mueller, Carsten; Mocken, Guido R.; Hatsagortsyan, Karen Z.; Keitel, Christoph H.

    2007-11-29

    Relativistic quantum dynamics and high-energy reactions of electrons and positrons in strong laser fields are studied by theoretical means. The laser-driven phenomena addressed comprise propagation of an electronic wave packet, microscopic electron-positron collisions, and muon pair creation from a positronium atom. By way of these examples we demonstrate a variety of computational methods employed in this field of theoretical physics and discuss their respective applicability ranges.

  16. Influence of external magnetic field on dynamics of open quantum systems

    SciTech Connect

    Kalandarov, Sh. A.; Kanokov, Z.; Adamian, G. G.; Antonenko, N. V.

    2007-03-15

    The influence of an external magnetic field on the non-Markovian dynamics of an open two-dimensional quantum system is investigated. The fluctuations of collective coordinate and momentum and transport coefficients are studied for a charged harmonic oscillator linearly coupled to a neutral bosonic heat bath. It is shown that the dissipation of collective energy slows down with increasing strength of the external magnetic field. The role of magnetic field in the diffusion processes is illustrated by several examples.

  17. Electroabsorption and carrier dynamics in (Ga,In)As/(Al,In)As asymmetric double quantum wells

    NASA Astrophysics Data System (ADS)

    Krol, Mark F.; Hayduk, Michael J.; Leavitt, Richard P.; Pham, John T.; Ten, Sergey Y.; McGinnis, Brian P.; Khitrova, Galina; Peyghambarian, Nasser

    1995-06-01

    We report enhanced electroabsorption in selectively doped (Ga,In)As/(Al,In)As Asymmetric Double Quantum Wells (ADQWs) by the use of real space electron transfer. The electron concentration in both the wide and narrow wells is investigated by field dependent absorption and photoluminescence spectroscopy. Additionally, a study of carrier dynamics in these ADQW structures indicates that electrons tunnel between the coupled wells on picosecond time-scales.

  18. Charge Carrier Dynamics of Quantum Confined Semiconductor Nanoparticles Analyzed via Transient Absorption Spectroscopy

    NASA Astrophysics Data System (ADS)

    Thibert, Arthur Joseph, III

    Semiconductor nanoparticles are tiny crystalline structures (typically range from 1 - 100 nm) whose shape in many cases can be dictated through tailored chemical synthesis with atomic scale precision. The small size of these nanoparticles often results in quantum confinement (spatial confinement of wave functions), which imparts the ability to manipulate band-gap energies thus allowing them to be optimally engineered for different applications (i.e., photovoltaics, photocatalysis, imaging). However, charge carriers excited within these nanoparticles are often involved in many different processes: trapping, trap migration, Auger recombination, non-radiative relaxation, radiative relaxation, oxidation / reduction, or multiple exciton generation. Broadband ultrafast transient absorption laser spectroscopy is used to spectrally resolve the fate of excited charge carriers in both wavelength and time, providing insight as to what synthetic developments or operating conditions will be necessary to optimize their efficiency for certain applications. This thesis outlines the effort of resolving the dynamics of excited charge carriers for several Cd and Si based nanoparticle systems using this experimental technique. The thesis is organized into five chapters and two appendices as indicated below. Chapter 1 provides a brief introduction to the photophysics of semiconductor nanoparticles. It begins by defining what nanoparticles, semiconductors, charge carriers, and quantum confinement are. From there it details how the study of charge carrier dynamics within nanoparticles can lead to increased efficiency in applications such as photocatalysis. Finally, the experimental methodology associated with ultrafast transient absorption spectroscopy is introduced and its power in mapping charge carrier dynamics is established. Chapter 2 (JPCC, 19647, 2011) introduces the first of the studied samples: water-solubilized 2D CdSe nanoribbons (NRs), which were synthesized in the Osterloh

  19. Spontaneous activation of CO2 and corrosion pathways on iron surface Fe(100): a quantum mechanical study informed by DFT-based dynamics

    NASA Astrophysics Data System (ADS)

    Glezakou, V. A.; McGrail, P.; Dang, L. X.

    2009-12-01

    Because of the rapidly increasing interest in technologies for capturing and permanently sequestering CO2 as part of a climate change mitigation strategy, understanding the interaction of CO2 with materials that comprise a sequestration system (steels, cements, silicate minerals, etc.) is of fundamental importance. The majority of models for corrosion of metals involve water-mediated processes, with CO2 dissolved in the aqueous phase playing a minor role in the process. In contrast, recent experiments with mild steels have shown that much greater corrosivity actually occurs in the dense CO2 phase, provided sufficient molecular water is present in the CO2 phase to catalyse certain reactions. In our study, we use DFT-based dynamics to study the internal structure of the the super-critical CO2/(H2O)n system, with n=0-4. While water does not disturb the super-critical CO2 phase, it also gives rise to short-lived CO2...H2O bonds which are likely to facilitate the activation of CO2 on the surface, but otherwise maintains its molecular form. We also use DFT methods to probe the fundamental interactions of CO2 or SO2 and H2O with clean or doped iron surfaces and determine the reactive pathways that lead to CO2 chemisorption, dissociation and further formation of corrosion products in the form of carbonates or sulfites. DFT-based molecular dynamics are employed to sample the configurational space of reactants and products more efficiently. CO2 adsorbs readily on the surface assuming a bent geometry, indicative of charge transfer from the surface to CO2, which closely resembles a CO2- moiety. Once CO2 is adsorbed, it can decompose to adsorbed O+CO, which further reacts with CO2 or SO2 to form corrosion products. Molecularly adsorbed water acts as catalyst to lower these reaction barriers. Clearly, the reactive pathways on the surface are quite different than those in aqueous solution. Battelle operates Pacific Northwest National Laboratory for the US Department of Energy.

  20. Quantum recurrence and fractional dynamic localization in ac-driven perfect state transfer Hamiltonians

    SciTech Connect

    Longhi, Stefano

    2014-06-15

    Quantum recurrence and dynamic localization are investigated in a class of ac-driven tight-binding Hamiltonians, the Krawtchouk quantum chain, which in the undriven case provides a paradigmatic Hamiltonian model that realizes perfect quantum state transfer and mirror inversion. The equivalence between the ac-driven single-particle Krawtchouk Hamiltonian H{sup -hat} (t) and the non-interacting ac-driven bosonic junction Hamiltonian enables to determine in a closed form the quasi energy spectrum of H{sup -hat} (t) and the conditions for exact wave packet reconstruction (dynamic localization). In particular, we show that quantum recurrence, which is predicted by the general quantum recurrence theorem, is exact for the Krawtchouk quantum chain in a dense range of the driving amplitude. Exact quantum recurrence provides perfect wave packet reconstruction at a frequency which is fractional than the driving frequency, a phenomenon that can be referred to as fractional dynamic localization.

  1. Detecting Quantum Dissonance and Discord in Exact Dynamics of qubit Systems

    NASA Astrophysics Data System (ADS)

    Berrada, K.

    2016-08-01

    In this paper, we evaluate the quantum and classical correlations in exact dynamics of qubit systems interacting with a common dephasing environment. We show the existence of a sharp transition between the classical and quantum loss of correlations during the time evolution. We show that it is possible to exploit a large class of initial states in different tasks of quantum information and processing without any perturbation of the correlations from the environment noisy for large time intervals. On the other hand, we include the dynamics of a new kind of correlation so-called quantum dissonance, which contains the rest of the nonclassical correlations. We show that the quantum dissonance can be considered as an indicator to expect the behavior of the dynamics of classical and quantum correlations in composite open quantum systems.

  2. Dynamics of Crowd Behaviors: From Complex Plane to Quantum Random Fields

    NASA Astrophysics Data System (ADS)

    Ivancevic, Vladimir G.; Reid, Darryn J.

    2015-11-01

    The following sections are included: * Complex Plane Dynamics of Crowds and Groups * Introduction * Complex-Valued Dynamics of Crowd and Group Behaviors * Kähler Geometry of Crowd and Group Dynamics * Computer Simulations of Crowds and Croups Dynamics * Braids of Agents' Behaviors in the Complex Plane * Hilbert-Space Control of Crowds and Groups Dynamics * Quantum Random Fields: A Unique Framework for Simulation, Optimization, Control and Learning * Introduction * Adaptive Quantum Oscillator * Optimization and Learning on Banach and Hilbert Spaces * Appendix * Complex-Valued Image Processing * Linear Integral Equations * Riemann-Liouville Fractional Calculus * Rigorous Geometric Quantization * Supervised Machine-Learning Methods * First-Order Logic and Quantum Random Fields

  3. PREFACE: Fourth Meeting on Constrained Dynamics and Quantum Gravity

    NASA Astrophysics Data System (ADS)

    Cadoni, Mariano; Cavaglia, Marco; Nelson, Jeanette E.

    2006-04-01

    The formulation of a quantum theory of gravity seems to be the unavoidable endpoint of modern theoretical physics. Yet the quantum description of the gravitational field remains elusive. The year 2005 marks the tenth anniversary of the First Meeting on Constrained Dynamics and Quantum Gravity, held in Dubna (Russia) due to the efforts of Alexandre T. Filippov (JINR, Dubna) and Vittorio de Alfaro (University of Torino, Italy). At the heart of this initiative was the desire for an international forum where the status and perspectives of research in quantum gravity could be discussed from the broader viewpoint of modern gauge field theories. Since the Dubna meeting, an increasing number of scientists has joined this quest. Progress was reported in two other conferences in this series: in Santa Margherita Ligure (Italy) in 1996 and in Villasimius (Sardinia, Italy) in 1999. After a few years of ``working silence'' the time was now mature for a new gathering. The Fourth Meeting on Constrained Dynamics and Quantum Gravity (QG05) was held in Cala Gonone (Sardinia, Italy) from Monday 12th to Friday 16th September 2005. Surrounded by beautiful scenery, 100 scientists from 23 countries working in field theory, general relativity and related areas discussed the latest developments in the quantum treatment of gravitational systems. The QG05 edition covered many of the issues that had been addressed in the previous meetings and new interesting developments in the field, such as brane world models, large extra dimensions, analogue models of gravity, non-commutative techniques etc. The format of the meeting was similar to the previous ones. The programme consisted of invited plenary talks and parallel sessions on cosmology, quantum gravity, strings and phenomenology, gauge theories and quantisation and black holes. A major goal was to bring together senior scientists and younger people at the beginning of their scientific career. We were able to give financial support to both

  4. Dynamic NMR and Quantum-Chemical Study of the Stereochemistry and Stability of the Chiral MoO2(acac)2 Complex in Solution.

    PubMed

    Conte, Marco; Hippler, Michael

    2016-09-01

    The stereochemistry and dynamics of MoO2(acac)2 in benzene, chloroform, and toluene were investigated by variable temperature (1)H NMR, density functional theory (SOGGA11-X, B3LYP), and ab initio (MP2) methods. In solution, an equilibrium between two chiral enantiomers with C2 symmetry was identified, Λ-cis-MoO2(acac)2 and Δ-cis-MoO2(acac)2. The two enantiomers are connected via achiral cis transition states that switch the enantiomeric conformations via a Ray-Dutt, Bailar, and a newly described racemization twisting mechanism. All three mechanisms have similar calculated activation energies. Activation parameters Ea, ΔH(‡), and ΔS(‡) were experimentally determined for the exchange process, with a small, negative ΔS(‡), and a positive ΔH(‡) of 68.1 kJ mol(-1) in benzene, 54.9 kJ mol(-1) in chloroform, and 60.6 kJ mol(-1) in toluene, in reasonable general agreement with the calculations. Trans configurations of MoO2(acac)2 are very much higher in energy than cis and are not relevant in the temperature range experimentally studied, 243-340 K. The enantiomers interconvert within seconds near room temperature and much faster at elevated temperatures. Racemization will thus prevent the use of enantiomerically pure MoO2(acac)2 for chiral catalysis under practical conditions. PMID:27510306

  5. Entropic dynamics: From entropy and information geometry to Hamiltonians and quantum mechanics

    SciTech Connect

    Caticha, Ariel; Bartolomeo, Daniel; Reginatto, Marcel

    2015-01-13

    Entropic Dynamics is a framework in which quantum theory is derived as an application of entropic methods of inference. There is no underlying action principle. Instead, the dynamics is driven by entropy subject to the appropriate constraints. In this paper we show how a Hamiltonian dynamics arises as a type of non-dissipative entropic dynamics. We also show that the particular form of the 'quantum potential' that leads to the Schrödinger equation follows naturally from information geometry.

  6. Entropic dynamics: From entropy and information geometry to Hamiltonians and quantum mechanics

    NASA Astrophysics Data System (ADS)

    Caticha, Ariel; Bartolomeo, Daniel; Reginatto, Marcel

    2015-01-01

    Entropic Dynamics is a framework in which quantum theory is derived as an application of entropic methods of inference. There is no underlying action principle. Instead, the dynamics is driven by entropy subject to the appropriate constraints. In this paper we show how a Hamiltonian dynamics arises as a type of non-dissipative entropic dynamics. We also show that the particular form of the "quantum potential" that leads to the Schrödinger equation follows naturally from information geometry.

  7. Reprint of : Dynamics of a quantum wave emitted by a decaying and evanescent point source

    NASA Astrophysics Data System (ADS)

    Delgado, F.; Muga, J. G.

    2016-08-01

    We put forward a model that describes a decaying and evanescent point source of non-interacting quantum waves in 1D. This point-source assumption allows for a simple description that captures the essential aspects of the dynamics of a wave traveling through a classically forbidden region without the need to specify the details of the inner region. The dynamics of the resulting wave is examined and several characteristic times are identified. One of them generalizes the tunneling time-scale introduced by Büttiker and Landauer and it characterizes the arrival of the maximum of the wave function. Diffraction in time and deviations from exponential decay are also studied. Here we show that there exists an optimal injection frequency and detection point for the observation of these two quantum phenomena.

  8. Dynamics of Entropy in Quantum-like Model of Decision Making

    NASA Astrophysics Data System (ADS)

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

    2011-03-01

    We present a quantum-like model of decision making in games of the Prisoner's Dilemma type. By this model the brain processes information by using representation of mental states in complex Hilbert space. Driven by the master equation the mental state of a player, say Alice, approaches an equilibrium point in the space of density matrices. By using this equilibrium point Alice determines her mixed (i.e., probabilistic) strategy with respect to Bob. Thus our model is a model of thinking through decoherence of initially pure mental state. Decoherence is induced by interaction with memory and external environment. In this paper we study (numerically) dynamics of quantum entropy of Alice's state in the process of decision making. Our analysis demonstrates that this dynamics depends nontrivially on the initial state of Alice's mind on her own actions and her prediction state (for possible actions of Bob.)

  9. Scaling behavior of quantum critical relaxation dynamics of a system in a heat bath

    NASA Astrophysics Data System (ADS)

    Yin, Shuai; Lo, Chung-Yu; Chen, Pochung

    2016-05-01

    We study the scaling behavior of the relaxation dynamics to thermal equilibrium when a quantum system is near the quantum critical point. In particular, we investigate systems whose relaxation dynamics is described by a Lindblad master equation. We find that the universal scaling behavior not only appears in the equilibrium stage at the long-time limit but also manifests in the nonequilibrium relaxation process. While the critical behavior is dictated by the low-lying energy levels of the Hamiltonian, the dissipative part in the Lindblad equation also plays important roles in two aspects: First, the dissipative part makes the high-energy levels decay fast, after which the universal behavior controlled by the low-lying modes emerges. Second, the dissipation rate gives rise to a time scale that affects the scaling behavior. We confirm our theory by solving the Lindblad equation for the one-dimensional transverse-field Ising model.

  10. Ultrafast dynamics of type-II GaSb/GaAs quantum dots

    NASA Astrophysics Data System (ADS)

    Komolibus, K.; Piwonski, T.; Gradkowski, K.; Reyner, C. J.; Liang, B.; Huyet, G.; Huffaker, D. L.; Houlihan, J.

    2015-01-01

    In this paper, room temperature two-colour pump-probe spectroscopy is employed to study ultrafast carrier dynamics in type-II GaSb/GaAs quantum dots. Our results demonstrate a strong dependency of carrier capture/escape processes on applied reverse bias voltage, probing wavelength and number of injected carriers. The extracted timescales as a function of both forward and reverse bias may provide important information for the design of efficient solar cells and quantum dot memories based on this material. The first few picoseconds of the dynamics reveal a complex behaviour with an interesting feature, which does not appear in devices based on type-I materials, and hence is linked to the unique carrier capture/escape processes possible in type-II structures.

  11. Nonadiabatic molecular dynamics simulation: An approach based on quantum measurement picture

    SciTech Connect

    Feng, Wei; Xu, Luting; Li, Xin-Qi; Fang, Weihai; Yan, YiJing

    2014-07-15

    Mixed-quantum-classical molecular dynamics simulation implies an effective quantum measurement on the electronic states by the classical motion of atoms. Based on this insight, we propose a quantum trajectory mean-field approach for nonadiabatic molecular dynamics simulations. The new protocol provides a natural interface between the separate quantum and classical treatments, without invoking artificial surface hopping algorithm. Moreover, it also bridges two widely adopted nonadiabatic dynamics methods, the Ehrenfest mean-field theory and the trajectory surface-hopping method. Excellent agreement with the exact results is illustrated with representative model systems, including the challenging ones for traditional methods.

  12. 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

  13. SIMLA: Simulating particle dynamics in intense laser and other electromagnetic fields via classical and quantum electrodynamics

    NASA Astrophysics Data System (ADS)

    Green, D. G.; Harvey, C. N.

    2015-07-01

    We present the Fortran program SIMLA, which is designed for the study of charged particle dynamics in laser and other background fields. The dynamics can be determined classically via the Lorentz force and Landau-Lifshitz equations or, alternatively, via the simulation of photon emission events determined by strong-field quantum-electrodynamics amplitudes and implemented using Monte-Carlo routines. Multiple background fields can be included in the simulation and, where applicable, the propagation direction, field type (plane wave, focussed paraxial, constant crossed, or constant magnetic), and time envelope of each can be independently specified.

  14. 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.

  15. Entanglement and quantum discord dynamics of two atoms under practical feedback control

    SciTech Connect

    Li Yang; Luo Bin; Guo Hong

    2011-07-15

    We study the dynamics of two identical atoms resonantly coupled to a single-mode cavity under practical feedback control, and focus on the detection inefficiency. The entanglement is induced to vanish in finite time by the inefficiency of detection. Counterintuitively, the asymptotic entanglement and quantum discord can be increased by the inefficiency of detection. The noise of detection triggers the control field to create entanglement and discord when no photons are emitted from the atoms. Furthermore, sudden change happens to the dynamics of entanglement.

  16. When do perturbative approaches accurately capture the dynamics of complex quantum systems?

    PubMed Central

    Fruchtman, Amir; Lambert, Neill; Gauger, Erik M.

    2016-01-01

    Understanding the dynamics of higher-dimensional quantum systems embedded in a complex environment remains a significant theoretical challenge. While several approaches yielding numerically converged solutions exist, these are computationally expensive and often provide only limited physical insight. Here we address the question: when do more intuitive and simpler-to-compute second-order perturbative approaches provide adequate accuracy? We develop a simple analytical criterion and verify its validity for the case of the much-studied FMO dynamics as well as the canonical spin-boson model. PMID:27335176

  17. Complex quantum Hamilton-Jacobi equation with Bohmian trajectories: Application to the photodissociation dynamics of NOCl

    SciTech Connect

    Chou, Chia-Chun

    2014-03-14

    The complex quantum Hamilton-Jacobi equation-Bohmian trajectories (CQHJE-BT) method is introduced as a synthetic trajectory method for integrating the complex quantum Hamilton-Jacobi equation for the complex action function by propagating an ensemble of real-valued correlated Bohmian trajectories. Substituting the wave function expressed in exponential form in terms of the complex action into the time-dependent Schrödinger equation yields the complex quantum Hamilton-Jacobi equation. We transform this equation into the arbitrary Lagrangian-Eulerian version with the grid velocity matching the flow velocity of the probability fluid. The resulting equation describing the rate of change in the complex action transported along Bohmian trajectories is simultaneously integrated with the guidance equation for Bohmian trajectories, and the time-dependent wave function is readily synthesized. The spatial derivatives of the complex action required for the integration scheme are obtained by solving one moving least squares matrix equation. In addition, the method is applied to the photodissociation of NOCl. The photodissociation dynamics of NOCl can be accurately described by propagating a small ensemble of trajectories. This study demonstrates that the CQHJE-BT method combines the considerable advantages of both the real and the complex quantum trajectory methods previously developed for wave packet dynamics.

  18. Complex quantum Hamilton-Jacobi equation with Bohmian trajectories: application to the photodissociation dynamics of NOCl.

    PubMed

    Chou, Chia-Chun

    2014-03-14

    The complex quantum Hamilton-Jacobi equation-Bohmian trajectories (CQHJE-BT) method is introduced as a synthetic trajectory method for integrating the complex quantum Hamilton-Jacobi equation for the complex action function by propagating an ensemble of real-valued correlated Bohmian trajectories. Substituting the wave function expressed in exponential form in terms of the complex action into the time-dependent Schrödinger equation yields the complex quantum Hamilton-Jacobi equation. We transform this equation into the arbitrary Lagrangian-Eulerian version with the grid velocity matching the flow velocity of the probability fluid. The resulting equation describing the rate of change in the complex action transported along Bohmian trajectories is simultaneously integrated with the guidance equation for Bohmian trajectories, and the time-dependent wave function is readily synthesized. The spatial derivatives of the complex action required for the integration scheme are obtained by solving one moving least squares matrix equation. In addition, the method is applied to the photodissociation of NOCl. The photodissociation dynamics of NOCl can be accurately described by propagating a small ensemble of trajectories. This study demonstrates that the CQHJE-BT method combines the considerable advantages of both the real and the complex quantum trajectory methods previously developed for wave packet dynamics. PMID:24628169

  19. Quantum dynamical study of the O({sup 1}D) + CH{sub 4} → CH{sub 3} + OH atmospheric reaction

    SciTech Connect

    Ben Bouchrit, R.; Ben Abdallah, D.; Jaidane, N.; Jorfi, M.; González, M.; Honvault, P.

    2014-06-28

    Time independent quantum mechanical (TIQM) scattering calculations have been carried out for the O({sup 1}D) + CH{sub 4}(X{sup 1}A{sub 1}) → CH{sub 3}(X{sup 2}A{sub 2}″) + OH(X{sup 2}Π) atmospheric reaction, using an ab initio ground potential energy surface where the CH{sub 3} group is described as a pseudo-atom. Total and state-to-state reaction probabilities for a total angular momentum J = 0 have been determined for collision energies up to 0.5 eV. The vibrational and rotational state OH product distributions show no specific behavior. The rate coefficient has been calculated by means of the J-shifting approach in the 10–500 K temperature range and slightly depends on T at ordinary temperatures (as expected for a barrierless reaction). Quantum effects do not influence the vibrational populations and rate coefficient in an important way, and a rather good agreement has been found between the TIQM results and the quasiclassical trajectory and experimental ones. This reinforces somewhat the reliability of the pseudo-triatomic approach under the reaction conditions explored.

  20. Gas-Phase Molecular Dynamics: Theoretical Studies in Spectroscopy and Chemical Dynamics

    SciTech Connect

    Yu, H.G.; Muckerman, J.T.

    2010-06-01

    The goal of this program is the development and application of computational methods for studying chemical reaction dynamics and molecular spectroscopy in the gas phase. We are interested in developing rigorous quantum dynamics algorithms for small polyatomic systems and in implementing approximate approaches for complex ones. Particular focus is on the dynamics and kinetics of chemical reactions and on the rovibrational spectra of species involved in combustion processes. This research also explores the potential energy surfaces of these systems of interest using state-of-the-art quantum chemistry methods.

  1. Gas-Phase Molecular Dynamics: Theoretical Studies In Spectroscopy and Chemical Dynamics

    SciTech Connect

    Yu H. G.; Muckerman, J.T.

    2012-05-29

    The main goal of this program is the development and application of computational methods for studying chemical reaction dynamics and molecular spectroscopy in the gas phase. We are interested in developing rigorous quantum dynamics algorithms for small polyatomic systems and in implementing approximate approaches for complex ones. Particular focus is on the dynamics and kinetics of chemical reactions and on the rovibrational spectra of species involved in combustion processes. This research also explores the potential energy surfaces of these systems of interest using state-of-the-art quantum chemistry methods, and extends them to understand some important properties of materials in condensed phases and interstellar medium as well as in combustion environments.

  2. Microscopic observation of carrier-transport dynamics in quantum-structure solar cells using a time-of-flight technique

    SciTech Connect

    Toprasertpong, Kasidit; Fujii, Hiromasa; Sugiyama, Masakazu; Nakano, Yoshiaki; Kasamatsu, Naofumi; Kada, Tomoyuki; Asahi, Shigeo; Kita, Takashi; Wang, Yunpeng; Watanabe, Kentaroh

    2015-07-27

    In this study, we propose a carrier time-of-flight technique to evaluate the carrier transport time across a quantum structure in an active region of solar cells. By observing the time-resolved photoluminescence signal with a quantum-well probe inserted under the quantum structure at forward bias, the carrier transport time can be efficiently determined at room temperature. The averaged drift velocity shows linear dependence on the internal field, allowing us to estimate the quantum structure as a quasi-bulk material with low effective mobility containing the information of carrier dynamics. We show that this direct and real-time observation is more sensitive to carrier transport than other conventional techniques, providing better insights into microscopic carrier transport dynamics to overcome a device design difficulty.

  3. Spectroscopic and quantum chemical studies of isocytosine

    SciTech Connect

    Tulub, A.A.; Semenov, S.G.; Stetsenko, A.I.; Yudovich, E.E.

    1988-07-01

    The methods of electronic and vibrational (IR) spectroscopy were used to study the spectral properties of isocytosine in H/sub 2/O, D/sub 2/O, chloroform, and hexane in a wide concentration interval. Quantum chemical calculations of tautomeric forms and dimers of isocytosine were carried out. The bands of the calculated and experimental spectra were assigned. The results of the quantum calculations were compared with the experimental data. The spectral bands were classified according to the type of tautomer or dimer to which they belong.

  4. Dynamics of heat and mass transport in a quantum insulator

    NASA Astrophysics Data System (ADS)

    Łącki, Mateusz; Delande, Dominique; Zakrzewski, Jakub

    2015-04-01

    The real-time evolution of two pieces of quantum insulators, initially at different temperatures, is studied when they are glued together. Specifically, each subsystem is taken as a Bose-Hubbard model in a Mott insulator state. The process of temperature equilibration via heat transfer is simulated in real time using the minimally entangled typical thermal states algorithm. The analytic theory based on quasiparticle transport is also given.

  5. Quantum Mechanics Studies of Cellobiose Conformations

    Technology Transfer Automated Retrieval System (TEKTRAN)

    Three regions of the Phi,Psi space of cellobiose were analyzed with quantum mechanics. A central region, in which most crystal structures are found, was covered by a 9 x 9 grid of 20° increments of Phi and Psi. Besides these 81 constrained minimizations, we studied two central sub-regions and two re...

  6. Ultrafast interfacial charge transfer dynamics in dye-sensitized and quantum dot solar cell

    NASA Astrophysics Data System (ADS)

    Ghosh, Hirendra N.

    2013-02-01

    Dye sensitized solar cell (DSSC) appeared to be one of the good discovery for the solution of energy problem. We have been involved in studying ultrafast interfacial electron transfer dynamics in DSSC using femtosecond laser spectroscopy. However it has been realized that it is very difficult to design and develop higher efficient one, due to thermodynamic limitation. Again in DSSC most of the absorbed photon energy is lost as heat within the cell, which apart from decreasing the efficiency also destabilizes the device. It has been realized that quantum dot solar cell (QDSC) are the best bet where the sensitizer dye molecules can be replaced by suitable quantum dot (QD) materials in solar cell. The quantum-confinement effect in semiconductors modifies their electronic structure, which is a very important aspect of these materials. For photovoltaic applications, a long-lived charge separation remains one of the most essential criteria. One of the problems in using QDs for photovoltaic applications is their fast charge recombination caused by nonradiative Auger processes, which occur predominantly at lower particle sizes due to an increase in the Coulomb interaction between electrons and holes. Various approaches, such as the use of metal-semiconductor composites, semiconductor-polymer composite, and semiconductor core-shell heterostructures, have been attempted to minimize the fast recombination between electrons and holes. To make higher efficient solar devices it has been realised that it is very important to understand charge carrier and electron transfer dynamics in QD and QD sensitized semiconductor nanostructured materials. In the present talk, we are going to discuss on recent works on ultrafast electron transfer dynamics in dye-sensitized TiO2 nanoparticles/film [1-12] and charge (electron/hole) transfer dynamics in quantum dot core-shell nano-structured materials [13-17].

  7. Hot electron dynamics at semiconductor surfaces: Implications for quantum dot photovoltaics

    NASA Astrophysics Data System (ADS)

    Tisdale, William A., III

    Finding a viable supply of clean, renewable energy is one of the most daunting challenges facing the world today. Solar cells have had limited impact in meeting this challenge because of their high cost and low power conversion efficiencies. Semiconductor nanocrystals, or quantum dots, are promising materials for use in novel solar cells because they can be processed with potentially inexpensive solution-based techniques and because they are predicted to have novel optoelectronic properties that could enable the realization of ultra-efficient solar power converters. However, there is a lack of fundamental understanding regarding the behavior of highly-excited, or "hot," charge carriers near quantum-dot and semiconductor interfaces, which is of paramount importance to the rational design of high-efficiency devices. The elucidation of these ultrafast hot electron dynamics is the central aim of this Dissertation. I present a theoretical framework for treating the electronic interactions between quantum dots and bulk semiconductor surfaces and propose a novel experimental technique, time-resolved surface second harmonic generation (TR-SHG), for probing these interactions. I then describe a series of experimental investigations into hot electron dynamics in specific quantum-dot/semiconductor systems. A two-photon photoelectron spectroscopy (2PPE) study of the technologically-relevant ZnO(1010) surface reveals ultrafast (sub-30fs) cooling of hot electrons in the bulk conduction band, which is due to strong electron-phonon coupling in this highly polar material. The presence of a continuum of defect states near the conduction band edge results in Fermi-level pinning and upward (n-type) band-bending at the (1010) surface and provides an alternate route for electronic relaxation. In monolayer films of colloidal PbSe quantum dots, chemical treatment with either hydrazine or 1,2-ethanedithiol results in strong and tunable electronic coupling between neighboring quantum dots

  8. Dynamic light-matter coupling across multiple spatial dimensions in a quantum dots-in-a-well heterostructure

    SciTech Connect

    Prasankumar, Rohit P; Taylor, Antoinette J; Chow, W W; Attaluri, R S; Shenoi, R

    2009-01-01

    Semiconductor heterostructures incorporating multiple degrees of spatial confinement have recently attracted substantial interest for photonic applications. One example is the quantum dots-in-a-well (DWELL) heterostructure, consisting of zero-dimensional quantum dots embedded in a two-dimensional quantum well and surrounded by three-dimensional bulk material. This structure offers several advantages over conventional photonic devices while providing a model system for the study of light-matter interactions across multiple spatial dimensions. Here, we use ultrafast differential transmission spectroscopy2 to temporally and spectrally resolve density-dependent carrier dynamics in a DWELL heterostructure. We observe excitation-dependent shifts of the quantum dot energy levels at low densities, while at high densities we observe an anomalous induced absorption at the quantum dot excited state that is correlated to quantum well population dynamics. These studies of density-dependent light-matter interactions across multiple coupled spatial dimensions provide clues to the underlying physics governing quantum dot properties, with important implications for DWELL-based photonic devices.

  9. Teaching Quantum ChromoDynamics using Rubik's Cube

    NASA Astrophysics Data System (ADS)

    Lundberg, Wayne R.

    2008-04-01

    A potential relationship between the combinatorial aspects of Quantum Chromodynamics and Rubik's cube algebra was first noted in 1982. The Scientific American cover story's mathematics failed to complete the analogy, but clearly demonstrated the value of a graphical, tangible tool for communicating the algebraic relationships of quarks in QCD. Symmetry breaking and restrictions imposed on Rubik's cube algebra were (http://arxiv.org/abs/physics/9712042) defined in a way which provides unified algebra. Construction of standard model particles as well as strong and weak interactions between quarks can be demonstrated with or without student participation. Quantum ElectroDynamics requires extension to a multi-cube superposition approach in which each particle naturally inhabits a separate cube. The three families of particles have been shown to be both necessary and sufficient. The restricted cube, symbolized by a Cyrillic Ya, is the only known non-commutative matrix algebra which passes Seiberg's causality criterion. Many topics of current research can be quickly and clearly introduced to the audience, e.g. a tripartite string (1-brane) has six intrinsic extra dimensions and is one-to-one and onto the standard model of particle physics. The restricted cube algebra has proven to be an active engagement technique well-suited to introducing QC/ED to physics students and the public. Several cubes will be available for reference and demonstrations.

  10. Exact and approximate dynamics of the quantum mechanical O(N) model

    SciTech Connect

    Mihaila, Bogdan; Athan, Tara; Cooper, Fred; Dawson, John; Habib, Salman

    2000-12-15

    We study the dynamics of the quantum mechanical O(N) model as a specific example to investigate the systematics of a 1/N expansion. The closed time path formalism melded with an expansion in 1/N is used to derive time evolution equations valid to order 1/N (next-to-leading order). The effective potential is also obtained to this order and its properties are elucidated. In order to compare theoretical predictions against numerical solutions of the time-dependent Schro''dinger equation, we consider two initial conditions consistent with O(N) symmetry, one of them a quantum roll, the other a wave packet initially to one side of the potential minimum, whose center has all coordinates equal. For the case of the quantum roll we map out the domain of validity of the large-N expansion. We also discuss the existence of unitarity violation in this expansion, a well-known problem faced by moment truncation techniques. The 1/N results, both static and dynamic, are contrasted with those given by a Hartree variational ansatz at given values of N. A comparison against numerical results leads us to conclude that late-time dynamical behavior, where nonlinear effects are significant, is not well described by either approximation.

  11. Wavefunction dynamics in a quantum-dot electron pump under a high magnetic field

    NASA Astrophysics Data System (ADS)

    Ryu, Sungguen; Kataoka, Masaya; Sim, Heung-Sun

    2015-03-01

    A quantum-dot electron pump, formed and operated by applying time-dependent potential barriers to a two dimensional electron gas system, provides a promising redefinition of ampere. The pump operation consists of capturing an electron from a reservoir into a quantum dot and ejecting it to another reservoir. The capturing process has been theoretically understood by a semi-classical treatment of the tunneling between the dot and reservoir. But the dynamics of the wavefunction of the captured electron in the ejection process has not been theoretically addressed, although it is useful for enhancing pump accuracy and for utilizing the pump as a single-electron source for mesoscopic quantum electron devices. We study the dynamics under a strong magnetic field that leads to magnetic confinement of the captured electron, which dominates over the electrostatic confinement of the dot. We find that the wave packet of the captured electron has the Gaussian form with the width determined by the strength of the magnetic field, and that the time evolution of the packet follows the classical drift motion, with maintaining the Gaussian form. We discuss the possible signatures of the wave packet dynamics in experiments.

  12. Application of Non-Kolmogorovian Probability and Quantum Adaptive Dynamics to Unconscious Inference in Visual Perception Process

    NASA Astrophysics Data System (ADS)

    Accardi, Luigi; Khrennikov, Andrei; Ohya, Masanori; Tanaka, Yoshiharu; Yamato, Ichiro

    2016-07-01

    Recently a novel quantum information formalism — quantum adaptive dynamics — was developed and applied to modelling of information processing by bio-systems including cognitive phenomena: from molecular biology (glucose-lactose metabolism for E.coli bacteria, epigenetic evolution) to cognition, psychology. From the foundational point of view quantum adaptive dynamics describes mutual adapting of the information states of two interacting systems (physical or biological) as well as adapting of co-observations performed by the systems. In this paper we apply this formalism to model unconscious inference: the process of transition from sensation to perception. The paper combines theory and experiment. Statistical data collected in an experimental study on recognition of a particular ambiguous figure, the Schröder stairs, support the viability of the quantum(-like) model of unconscious inference including modelling of biases generated by rotation-contexts. From the probabilistic point of view, we study (for concrete experimental data) the problem of contextuality of probability, its dependence on experimental contexts. Mathematically contextuality leads to non-Komogorovness: probability distributions generated by various rotation contexts cannot be treated in the Kolmogorovian framework. At the same time they can be embedded in a “big Kolmogorov space” as conditional probabilities. However, such a Kolmogorov space has too complex structure and the operational quantum formalism in the form of quantum adaptive dynamics simplifies the modelling essentially.

  13. Entanglement Dynamics in a Model Tripartite Quantum System

    NASA Astrophysics Data System (ADS)

    Laha, Pradip; Sudarsan, B.; Lakshmibala, S.; Balakrishnan, V.

    2016-09-01

    A Λ-type atom interacting with two radiation fields exhibits electromagnetically induced transparency and other nonclassical effects that appear in the entanglement dynamics of the atomic subsystem and in appropriate field observables. Both EIT and field-atom entanglement are important for quantum information processing. We investigate the roles played by specific initial field states, detuning parameters, field nonlinearities and intensity-dependent field-atom couplings on EIT and the entanglement between subsystems. Departure from coherence of the initial field states produces significant effects. We investigate these aspects in a model that exhibits the salient features of entangled tripartite systems. For initial photon-added coherent states, collapses and revivals of the atomic subsystem von Neumann entropy appear as the intensity parameter varies over a narrow range of values. These features could be useful in enabling entanglement.

  14. Dynamical decoupling efficiency versus quantum non-Markovianity

    NASA Astrophysics Data System (ADS)

    Addis, Carole; Ciccarello, Francesco; Cascio, Michele; Massimo Palma, G.; Maniscalco, Sabrina

    2015-12-01

    We investigate the relationship between non-Markovianity and the effectiveness of a dynamical decoupling (DD) protocol for qubits undergoing pure dephasing. We consider an exact model in which dephasing arises due to a bosonic environment with a spectral density of the Ohmic class. This is parametrized by an Ohmicity parameter by changing which we can model both Markovian and non-Markovian environments. Interestingly, we find that engineering a non-Markovian environment is detrimental to the efficiency of the DD scheme, leading to a worse coherence preservation. We show that each DD pulse reverses the flow of quantum information and, on this basis, we investigate the connection between DD efficiency and the reservoir spectral density. Finally, in the spirit of reservoir engineering, we investigate the optimum system-reservoir parameters for achieving maximum stationary coherences.

  15. Common Axioms for Inferring Classical Ensemble Dynamics and Quantum Theory

    SciTech Connect

    Parwani, Rajesh R.

    2006-01-04

    The same set of physically motivated axioms can be used to construct both the classical ensemble Hamilton-Jacobi equation and Schroedingers equation. Crucial roles are played by the assumptions of universality and simplicity (Occam's Razor) which restrict the number and type of of arbitrary constants that appear in the equations of motion. In this approach, non-relativistic quantum theory is seen as the unique single parameter extension of the classical ensemble dynamics. The method is contrasted with other related constructions in the literature and some consequences of relaxing the axioms are also discussed: for example, the appearance of nonlinear higher-derivative corrections possibly related to gravity and spacetime fluctuations. Finally, some open research problems within this approach are highlighted.

  16. Dynamical signatures of molecular symmetries in nonequilibrium quantum transport

    NASA Astrophysics Data System (ADS)

    Thingna, Juzar; Manzano, Daniel; Cao, Jianshu

    2016-06-01

    Symmetries play a crucial role in ubiquitous systems found in Nature. In this work, we propose an elegant approach to detect symmetries by measuring quantum currents. Our detection scheme relies on initiating the system in an anti-symmetric initial condition, with respect to the symmetric sites, and using a probe that acts like a local noise. Depending on the position of the probe the currents exhibit unique signatures such as a quasi-stationary plateau indicating the presence of metastability and multi-exponential decays in case of multiple symmetries. The signatures are sensitive to the characteristics of the probe and vanish completely when the timescale of the coherent system dynamics is much longer than the timescale of the probe. These results are demonstrated using a 4-site model and an archetypal example of the para-benzene ring and are shown to be robust under a weak disorder.

  17. Dynamics of a Two-Dimensional System of Quantum Dipoles

    SciTech Connect

    Mazzanti, F.; Astrakharchik, G. E.; Boronat, J.; Zillich, R. E.

    2009-03-20

    A detailed microscopic analysis of the dynamic structure function S(k,{omega}) of a two-dimensional Bose system of dipoles polarized along the direction perpendicular to the plane is presented and discussed. Starting from ground-state quantities obtained using a quantum diffusion Monte Carlo algorithm, the density-density response is evaluated in the context of the correlated basis functions (CBF) theory. CBF predicts a sharp peak and a multiexcitation component at higher energies produced by the decay of excitations. We discuss the structure of the phonon-roton peak and show that the Feynman and Bogoliubov predictions depart from the CBF result already at low densities. We finally discuss the emergence of a roton in the spectrum, but find the roton energy not low enough to make the system unstable under density fluctuations up to the highest density considered that is close to the freezing point.

  18. 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.

  19. Entanglement Dynamics in a Model Tripartite Quantum System

    NASA Astrophysics Data System (ADS)

    Laha, Pradip; Sudarsan, B.; Lakshmibala, S.; Balakrishnan, V.

    2016-05-01

    A Λ-type atom interacting with two radiation fields exhibits electromagnetically induced transparency and other nonclassical effects that appear in the entanglement dynamics of the atomic subsystem and in appropriate field observables. Both EIT and field-atom entanglement are important for quantum information processing. We investigate the roles played by specific initial field states, detuning parameters, field nonlinearities and intensity-dependent field-atom couplings on EIT and the entanglement between subsystems. Departure from coherence of the initial field states produces significant effects. We investigate these aspects in a model that exhibits the salient features of entangled tripartite systems. For initial photon-added coherent states, collapses and revivals of the atomic subsystem von Neumann entropy appear as the intensity parameter varies over a narrow range of values. These features could be useful in enabling entanglement.

  20. Dynamical signatures of molecular symmetries in nonequilibrium quantum transport.

    PubMed

    Thingna, Juzar; Manzano, Daniel; Cao, Jianshu

    2016-01-01

    Symmetries play a crucial role in ubiquitous systems found in Nature. In this work, we propose an elegant approach to detect symmetries by measuring quantum currents. Our detection scheme relies on initiating the system in an anti-symmetric initial condition, with respect to the symmetric sites, and using a probe that acts like a local noise. Depending on the position of the probe the currents exhibit unique signatures such as a quasi-stationary plateau indicating the presence of metastability and multi-exponential decays in case of multiple symmetries. The signatures are sensitive to the characteristics of the probe and vanish completely when the timescale of the coherent system dynamics is much longer than the timescale of the probe. These results are demonstrated using a 4-site model and an archetypal example of the para-benzene ring and are shown to be robust under a weak disorder. PMID:27311717