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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. Quantum mechanical molecular dynamics studies of chemical systems

    NASA Astrophysics Data System (ADS)

    Pavese, Marc

    Methods for including quantum mechanical effects in molecular dynamics (MD) simulations are discussed in this thesis. The thesis focuses on the path integral centroid molecular dynamics (CMD) algorithm. This algorithm is first described and then used in simulations of low temperature para-hydrogen, and also in simulations of the excess proton in water clusters and in the bulk. The CMD method allows one to include the effects of nuclear quantization approximately while still maintaining a quasi-classical, trajectory based, description of the dynamics. The effects of quantization of the electronic degrees of freedom are also discussed. These effects are usually taken into account implicitly through parameterized potential functions. However, methods for including the quantum electronic degrees of freedom explicitly in a MD simulation are also discussed in this thesis. Most notably, the Car-Parrinello method, which combines density functional theory (DFT) with MD, is employed with the CMD algorithm. This yields a method which takes explicit account of the quantum electrons and nuclei. Thus, this work represents one feasible approach for considering the quantum nature of all the degrees of freedom of the system while still maintaining an MD framework. In the concluding remarks, future directions and possibilities for this type of approach are discussed.

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

    NASA Astrophysics Data System (ADS)

    Christov, Ivan P.

    2016-08-01

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

  4. Microscopic quantum dynamics study on the noise threshold of fault-tolerant quantum error correction

    NASA Astrophysics Data System (ADS)

    Cheng, Y. C.; Silbey, R. J.

    2005-07-01

    Quantum circuits implementing fault-tolerant quantum error correction (QEC) for the three-qubit bit-flip code and five-qubit code are studied. To describe the effect of noise, we apply a model based on a generalized effective Hamiltonian where the system-environment interactions are taken into account by including stochastic fluctuating terms in the system Hamiltonian. This noise model enables us to investigate the effect of noise in quantum circuits under realistic device conditions and avoid strong assumptions such as maximal parallelism and weak storage errors. Noise thresholds of the QEC codes are calculated. In addition, the effects of imprecision in projective measurements, collective bath, fault-tolerant repetition protocols, and level of parallelism in circuit constructions on the threshold values are also studied with emphasis on determining the optimal design for the fault-tolerant QEC circuit. These results provide insights into the fault-tolerant QEC process as well as useful information for designing the optimal fault-tolerant QEC circuit for particular physical implementation of quantum computer.

  5. Quantum Replicator Dynamics

    NASA Astrophysics Data System (ADS)

    Guevara Hidalgo, Esteban

    2006-09-01

    We propose quantization relationships which would let us describe and solution problems originated by conflicting or cooperative behaviors among the members of a system from the point of view of quantum mechanical interactions. The quantum version of the replicator dynamics is the equation of evolution of mixed states from quantum statistical mechanics. A system and all its members will cooperate and rearrange its states to improve their present condition. They strive to reach the best possible state for each of them which is also the best possible state for the whole system. This led us to propose a quantum equilibrium in which a system is stable only if it maximizes the welfare of the collective above the welfare of the individual. If it is maximized the welfare of the individual above the welfare of the collective the system gets unstable and eventually it collapses.

  6. Dynamical memory effects in correlated quantum channels

    NASA Astrophysics Data System (ADS)

    Addis, Carole; Karpat, Göktuǧ; Macchiavello, Chiara; Maniscalco, Sabrina

    2016-09-01

    Memory effects play a fundamental role in the study of the dynamics of open quantum systems. There exist two conceptually distinct notions of memory discussed for quantum channels in the literature. In quantum information theory quantum channels with memory are characterized by the existence of correlations between successive applications of the channel on a sequence of quantum systems. In open quantum systems theory memory effects arise dynamically during the time evolution of quantum systems and define non-Markovian dynamics. Here we relate and combine these two different concepts of memory. In particular, we study the interplay between correlations between multiple uses of quantum channels and non-Markovianity as nondivisibility of the t -parametrized family of channels defining the dynamical map.

  7. 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).

  8. 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.

  9. Detailed model study of dissipative quantum dynamics of K2 attached to helium nanodroplets

    NASA Astrophysics Data System (ADS)

    Schlesinger, Martin; Strunz, Walter T.

    2012-01-01

    We thoroughly investigate vibrational quantum dynamics of dimers attached to He droplets, motivated by recent measurements with K2 (Claas et al 2006 J. Phys. B: At. Mol. Opt. Phys. 39 S1151). For those femtosecond pump-probe experiments, the crucial observed features are not reproduced by gas-phase calculations, but agreement is found using a description based on dissipative quantum dynamics, as briefly shown in the work by Schlesinger et al (2010 Chem. Phys. Lett. 490 245-8). Here we present a detailed study of the influence of possible effects induced by the droplet. The helium droplet causes electronic decoherence, shifts of potential surfaces and relaxation of wave packets in attached dimers. Moreover, a realistic description of (stochastic) desorption of dimers off the droplet needs to be taken into account. Step by step, we include and study the importance of these effects in our full quantum calculation of the effective dimer dynamics. This approach allows us to reproduce and explain all major experimental findings. We find that desorption is fast and occurs within 2-10 ps after electronic excitation. A further finding is that slow vibrational motion in the ground state can be considered frictionless.

  10. Quantum Zeno dynamics in atoms and cavities

    NASA Astrophysics Data System (ADS)

    Gleyzes, Sébastien; Raimond, Jean-Michel

    2016-08-01

    Quantum Zeno Dynamics restricts the evolution of a system in a tailorable subspace of the Hilbert space by repeated measurements of a proper observable. This restricted dynamics can be counterintuitive and lead to the generation of interesting nonclassical states. We describe an experiment implementing the Zeno dynamics in an atomic Rydberg level manifold, and we propose an implementation in the cavity quantum electrodynamics context. Both systems open promising perspectives for quantum-enabled metrology and decoherence studies.

  11. Normal and Anomalous Diffusion: An Analytical Study Based on Quantum Collision Dynamics and Boltzmann Transport Theory.

    PubMed

    Mahakrishnan, Sathiya; Chakraborty, Subrata; Vijay, Amrendra

    2016-09-15

    Diffusion, an emergent nonequilibrium transport phenomenon, is a nontrivial manifestation of the correlation between the microscopic dynamics of individual molecules and their statistical behavior observed in experiments. We present a thorough investigation of this viewpoint using the mathematical tools of quantum scattering, within the framework of Boltzmann transport theory. In particular, we ask: (a) How and when does a normal diffusive transport become anomalous? (b) What physical attribute of the system is conceptually useful to faithfully rationalize large variations in the coefficient of normal diffusion, observed particularly within the dynamical environment of biological cells? To characterize the diffusive transport, we introduce, analogous to continuous phase transitions, the curvature of the mean square displacement as an order parameter and use the notion of quantum scattering length, which measures the effective interactions between the diffusing molecules and the surrounding, to define a tuning variable, η. We show that the curvature signature conveniently differentiates the normal diffusion regime from the superdiffusion and subdiffusion regimes and the critical point, η = ηc, unambiguously determines the coefficient of normal diffusion. To solve the Boltzmann equation analytically, we use a quantum mechanical expression for the scattering amplitude in the Boltzmann collision term and obtain a general expression for the effective linear collision operator, useful for a variety of transport studies. We also demonstrate that the scattering length is a useful dynamical characteristic to rationalize experimental observations on diffusive transport in complex systems. We assess the numerical accuracy of the present work with representative experimental results on diffusion processes in biological systems. Furthermore, we advance the idea of temperature-dependent effective voltage (of the order of 1 μV or less in a biological environment, for example

  12. Normal and Anomalous Diffusion: An Analytical Study Based on Quantum Collision Dynamics and Boltzmann Transport Theory.

    PubMed

    Mahakrishnan, Sathiya; Chakraborty, Subrata; Vijay, Amrendra

    2016-09-15

    Diffusion, an emergent nonequilibrium transport phenomenon, is a nontrivial manifestation of the correlation between the microscopic dynamics of individual molecules and their statistical behavior observed in experiments. We present a thorough investigation of this viewpoint using the mathematical tools of quantum scattering, within the framework of Boltzmann transport theory. In particular, we ask: (a) How and when does a normal diffusive transport become anomalous? (b) What physical attribute of the system is conceptually useful to faithfully rationalize large variations in the coefficient of normal diffusion, observed particularly within the dynamical environment of biological cells? To characterize the diffusive transport, we introduce, analogous to continuous phase transitions, the curvature of the mean square displacement as an order parameter and use the notion of quantum scattering length, which measures the effective interactions between the diffusing molecules and the surrounding, to define a tuning variable, η. We show that the curvature signature conveniently differentiates the normal diffusion regime from the superdiffusion and subdiffusion regimes and the critical point, η = ηc, unambiguously determines the coefficient of normal diffusion. To solve the Boltzmann equation analytically, we use a quantum mechanical expression for the scattering amplitude in the Boltzmann collision term and obtain a general expression for the effective linear collision operator, useful for a variety of transport studies. We also demonstrate that the scattering length is a useful dynamical characteristic to rationalize experimental observations on diffusive transport in complex systems. We assess the numerical accuracy of the present work with representative experimental results on diffusion processes in biological systems. Furthermore, we advance the idea of temperature-dependent effective voltage (of the order of 1 μV or less in a biological environment, for example

  13. Study of the dynamic behavior of quantum cellular automata in graphane nanoclusters

    NASA Astrophysics Data System (ADS)

    León, A.; Pacheco, M.

    2011-03-01

    The possible creation of architectures of quantum cellular automata formed by simple molecules opens a very promising and interesting area of research due to the possibility of going beyond the current limits of miniaturization and integration of devices. In this research we theoretically study the electronic properties of a quan- tum dot array in graphene nanoribbons and in an array of molecules with graphane structures. The role of quantum dots in the ribbons and in the mole- cules is played by oxide reduction centers that can trap or release electrons. With the knowledge about these properties we design cellular automata archi- tectures with nanoribbons and molecular arrays, with this it will be feasible to store and process logic information at room temperature. The stability of the proposed graphene structures are studied using quan- tum methods of geometric optimization [1]. The electronic properties of the nanoribbons are obtained from first-principle calculations based on pseudo- potentials by using the generalized gradient approximation (GGA) of Perdew- Burke-Ernzerhof [2-3]. With the parameters obtained from the study of the electronic properties of the cells that make up the automata, we can make a simulation of the dynamical response of the system. To do this, we use a set of accelerated algorithms for discrete systems [4] based on the Glauber dynamic [5]. Our results show that the studied system can be scaled so that the propagation of digital information throughout the automata is possible at room temperature.

  14. 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.

  15. Simulation of quantum dynamics with integrated photonics

    NASA Astrophysics Data System (ADS)

    Sansoni, Linda; Sciarrino, Fabio; Mataloni, Paolo; Crespi, Andrea; Ramponi, Roberta; Osellame, Roberto

    2012-12-01

    In recent years, quantum walks have been proposed as promising resources for the simulation of physical quantum systems. In fact it is widely adopted to simulate quantum dynamics. Up to now single particle quantum walks have been experimentally demonstrated by different approaches, while only few experiments involving many-particle quantum walks have been realized. Here we simulate the 2-particle dynamics on a discrete time quantum walk, built on an array of integrated waveguide beam splitters. The polarization independence of the quantum walk circuit allowed us to exploit the polarization entanglement to encode the symmetry of the two-photon wavefunction, thus the bunching-antibunching behavior of non interacting bosons and fermions has been simulated. We have also characterized the possible distinguishability and decoherence effects arising in such a structure. This study is necessary in view of the realization of a quantum simulator based on an integrated optical array built on a large number of beam splitters.

  16. 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.

  17. Zeno dynamics in quantum open systems

    PubMed Central

    Zhang, Yu-Ran; Fan, Heng

    2015-01-01

    Quantum Zeno effect shows that frequent observations can slow down or even stop the unitary time evolution of an unstable quantum system. This effect can also be regarded as a physical consequence of the statistical indistinguishability of neighboring quantum states. The accessibility of quantum Zeno dynamics under unitary time evolution can be quantitatively estimated by quantum Zeno time in terms of Fisher information. In this work, we investigate the accessibility of quantum Zeno dynamics in quantum open systems by calculating noisy Fisher information when a trace preserving and completely positive map is assumed. We firstly study the consequences of non-Markovian noise on quantum Zeno effect and give the exact forms of the dissipative Fisher information and the quantum Zeno time. Then, for the operator-sum representation, an achievable upper bound of the quantum Zeno time is given with the help of the results in noisy quantum metrology. It is of significance that the noise reducing the accuracy in the entanglement-enhanced parameter estimation can conversely be favorable for the accessibility of quantum Zeno dynamics of entangled states. PMID:26099840

  18. Zeno dynamics in quantum open systems.

    PubMed

    Zhang, Yu-Ran; Fan, Heng

    2015-06-23

    Quantum Zeno effect shows that frequent observations can slow down or even stop the unitary time evolution of an unstable quantum system. This effect can also be regarded as a physical consequence of the statistical indistinguishability of neighboring quantum states. The accessibility of quantum Zeno dynamics under unitary time evolution can be quantitatively estimated by quantum Zeno time in terms of Fisher information. In this work, we investigate the accessibility of quantum Zeno dynamics in quantum open systems by calculating noisy Fisher information when a trace preserving and completely positive map is assumed. We firstly study the consequences of non-Markovian noise on quantum Zeno effect and give the exact forms of the dissipative Fisher information and the quantum Zeno time. Then, for the operator-sum representation, an achievable upper bound of the quantum Zeno time is given with the help of the results in noisy quantum metrology. It is of significance that the noise reducing the accuracy in the entanglement-enhanced parameter estimation can conversely be favorable for the accessibility of quantum Zeno dynamics of entangled states.

  19. 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.

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

    PubMed

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

    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.

  1. Quantum emitters dynamically coupled to a quantum field

    NASA Astrophysics Data System (ADS)

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

    2013-12-01

    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.

  2. 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.

  3. Excited state non-adiabatic dynamics of N-methylpyrrole: A time-resolved photoelectron spectroscopy and quantum dynamics study

    NASA Astrophysics Data System (ADS)

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

    2016-01-01

    The dynamics of N-methylpyrrole following excitation at wavelengths in the range 241.5-217.0 nm were studied using a combination of time-resolved photoelectron spectroscopy (TRPES), ab initio quantum dynamics calculations using the multi-layer multi-configurational time-dependent Hartree method, as well as high-level photoionization cross section calculations. Excitation at 241.5 and 236.2 nm results in population of the A2(πσ∗) state, in agreement with previous studies. Excitation at 217.0 nm prepares the previously neglected B1(π3py) Rydberg state, followed by prompt internal conversion to the A2(πσ∗) state. In contrast with the photoinduced dynamics of pyrrole, the lifetime of the wavepacket in the A2(πσ∗) state was found to vary with excitation wavelength, decreasing by one order of magnitude upon tuning from 241.5 nm to 236.2 nm and by more than three orders of magnitude when excited at 217.0 nm. The order of magnitude difference in lifetimes measured at the longer excitation wavelengths is attributed to vibrational excitation in the A2(πσ∗) state, facilitating wavepacket motion around the potential barrier in the N-CH3 dissociation coordinate.

  4. 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.

  5. Molecular dynamics and quantum chemistry studies of the interactions in polymer matrix nanocomposites

    NASA Astrophysics Data System (ADS)

    Smith, James Sherwood

    A combination of computational chemistry and molecular dynamics (MD) approaches was used to study two polymer-nanoparticle composite (PNPC) systems, first a model bead spring polymer with spherical nanoparticles and generalized interactions, and second, a Poly(dimethylsiloxane) (PDMS)-silica system with accurate quantum chemistry (QC) based force fields. The following molecular processes, which are fundamental to the reinforcement of polymer-nanoparticle composites (PNPC), were studied: (1) the effect of nanoparticle-polymer interactions and polymer molecular weight on nanoparticle dispersion and distribution, (2) the free energy and conformational changes when stretching individual PDMS chains in a melt, and (3) the effect of silica fillers with different surface modifications on the properties of PDMS chains at the interface. In the model PNPC consisting of spherical nanoparticles in a bead-spring polymer melt, it was found that when the polymer-nanoparticle interactions were relatively weak the polymer matrix promoted nanoparticle aggregation. Increasingly attractive nanoparticle-polymer interactions led to strong adsorption of the polymer chains on the surface of the nanoparticles and promoted dispersion of the nanoparticles and were independent of polymer molecular weight. A classical force field for PDMS and its oligomers has been derived on the basis of intermolecular binding energies, molecular geometries, molecular electrostatic potentials, and conformational energies obtained from quantum chemistry calculations and in MD simulations and it accurately reproduces the properties of PDMS melts of various molecular weights. MD simulations using umbrella sampling methods to sample the free energy of stretching a PDMS oligomer in a melt of PDMS oligomers found that the restoring forces were mainly a result of the changes in entropy of the chain as the chain was contracted or stretched, and only at severe extensions did energetic contributions due to deformation

  6. 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.

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

    NASA Astrophysics Data System (ADS)

    Mazzuca, James; Garashchuk, Sophya; Jakowski, Jacek

    2014-03-01

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

  8. 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

  9. 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.

  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.

  11. 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

  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. 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.

  15. 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.

  16. Hydrated germanium (II): irregular structural and dynamical properties revealed by a quantum mechanical charge field molecular dynamics study.

    PubMed

    Azam, S Sikander; Lim, Len Herald V; Hofer, Thomas S; Randolf, Bernhard R; Rode, Bernd M

    2010-01-30

    Structural and dynamical properties of Ge (II) in aqueous solution have been investigated using the novel ab initio quantum mechanical charge field (QMCF) molecular dynamics (MD) formalism. The first and second hydration shells were treated by ab initio quantum mechanics at restricted Hartree-Fock (RHF) level using the cc-pVDZ-PP basis set for Ge (II) and Dunning double-zeta plus polarization basis sets for O and H. Besides ligand exchange processes and mean ligand residence times to observe dynamics, tilt- and theta-angle distributions along with an advanced structural parameter, namely radial and angular distribution functions (RAD) for different regions were also evaluated. The combined radial and angular distribution depicted through surface plot and contour map is presented to provide a detailed insight into the density distribution of water molecules around the Ge(2+) ion. A strongly distorted hydration structure with two trigonal pyramidal substructures within the first hydration shell is observed, which demonstrates the lone-pair influence and provides a new basis for the interpretation of the catalytic and pharmacological properties of germanium coordination compounds.

  17. 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

  18. Dynamical Correspondence in a Generalized Quantum Theory

    NASA Astrophysics Data System (ADS)

    Niestegge, Gerd

    2015-05-01

    In order to figure out why quantum physics needs the complex Hilbert space, many attempts have been made to distinguish the C*-algebras and von Neumann algebras in more general classes of abstractly defined Jordan algebras (JB- and JBW-algebras). One particularly important distinguishing property was identified by Alfsen and Shultz and is the existence of a dynamical correspondence. It reproduces the dual role of the selfadjoint operators as observables and generators of dynamical groups in quantum mechanics. In the paper, this concept is extended to another class of nonassociative algebras, arising from recent studies of the quantum logics with a conditional probability calculus and particularly of those that rule out third-order interference. The conditional probability calculus is a mathematical model of the Lüders-von Neumann quantum measurement process, and third-order interference is a property of the conditional probabilities which was discovered by Sorkin (Mod Phys Lett A 9:3119-3127, 1994) and which is ruled out by quantum mechanics. It is shown then that the postulates that a dynamical correspondence exists and that the square of any algebra element is positive still characterize, in the class considered, those algebras that emerge from the selfadjoint parts of C*-algebras equipped with the Jordan product. Within this class, the two postulates thus result in ordinary quantum mechanics using the complex Hilbert space or, vice versa, a genuine generalization of quantum theory must omit at least one of them.

  19. Control by quantum dynamics on graphs

    SciTech Connect

    Godsil, Chris; Severini, Simone

    2010-05-15

    We address the study of controllability of a closed quantum system whose dynamical Lie algebra is generated by adjacency matrices of graphs. We characterize a large family of graphs that renders a system controllable. The key property is a graph-theoretic feature consisting of a particularly disordered cycle structure. Disregarding efficiency of control functions, but choosing subfamilies of sparse graphs, the results translate into continuous-time quantum walks for universal computation.

  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.

  1. 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

  2. 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.

  3. Fractional Spin Fluctuations as a Precursor of Quantum Spin Liquids: Majorana Dynamical Mean-Field Study for the Kitaev Model

    NASA Astrophysics Data System (ADS)

    Yoshitake, Junki; Nasu, Joji; Motome, Yukitoshi

    2016-10-01

    Experimental identification of quantum spin liquids remains a challenge, as the pristine nature is to be seen in asymptotically low temperatures. We here theoretically show that the precursor of quantum spin liquids appears in the spin dynamics in the paramagnetic state over a wide temperature range. Using the cluster dynamical mean-field theory and the continuous-time quantum Monte Carlo method, which are newly developed in the Majorana fermion representation, we calculate the dynamical spin structure factor, relaxation rate in nuclear magnetic resonance, and magnetic susceptibility for the honeycomb Kitaev model whose ground state is a canonical example of the quantum spin liquid. We find that dynamical spin correlations show peculiar temperature and frequency dependence even below the temperature where static correlations saturate. The results provide the experimentally accessible symptoms of the fluctuating fractionalized spins evincing the quantum spin liquids.

  4. Experimental realization of quantum zeno dynamics

    PubMed Central

    Schäfer, F.; Herrera, I.; Cherukattil, S.; Lovecchio, C.; Cataliotti, F.S.; Caruso, F.; Smerzi, A.

    2014-01-01

    It is generally impossible to probe a quantum system without disturbing it. However, it is possible to exploit the back action of quantum measurements and strong couplings to tailor and protect the coherent evolution of a quantum system. This is a profound and counterintuitive phenomenon known as quantum Zeno dynamics. Here we demonstrate quantum Zeno dynamics with a rubidium Bose–Einstein condensate in a five-level Hilbert space. We harness measurements and strong couplings to dynamically disconnect different groups of quantum states and constrain the atoms to coherently evolve inside a two-level subregion. In parallel to the foundational importance due to the realization of a dynamical superselection rule and the theory of quantum measurements, this is an important step forward in protecting and controlling quantum dynamics and, broadly speaking, quantum information processing. PMID:24476716

  5. 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.

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

    PubMed

    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. 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.

  10. A Practical Quantum Mechanics Molecular Mechanics Method for the Dynamical Study of Reactions in Biomolecules.

    PubMed

    Mendieta-Moreno, Jesús I; Marcos-Alcalde, Iñigo; Trabada, Daniel G; Gómez-Puertas, Paulino; Ortega, José; Mendieta, Jesús

    2015-01-01

    Quantum mechanics/molecular mechanics (QM/MM) methods are excellent tools for the modeling of biomolecular reactions. Recently, we have implemented a new QM/MM method (Fireball/Amber), which combines an efficient density functional theory method (Fireball) and a well-recognized molecular dynamics package (Amber), offering an excellent balance between accuracy and sampling capabilities. Here, we present a detailed explanation of the Fireball method and Fireball/Amber implementation. We also discuss how this tool can be used to analyze reactions in biomolecules using steered molecular dynamics simulations. The potential of this approach is shown by the analysis of a reaction catalyzed by the enzyme triose-phosphate isomerase (TIM). The conformational space and energetic landscape for this reaction are analyzed without a priori assumptions about the protonation states of the different residues during the reaction. The results offer a detailed description of the reaction and reveal some new features of the catalytic mechanism. In particular, we find a new reaction mechanism that is characterized by the intramolecular proton transfer from O1 to O2 and the simultaneous proton transfer from Glu 165 to C2.

  11. 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.

  12. 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.

  13. 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

  14. 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.

  15. Ergodicity and mixing in quantum dynamics

    NASA Astrophysics Data System (ADS)

    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.

  16. 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

  17. 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

  18. 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.

  19. 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.

  20. Advances in Quantum Trajectory Approaches to Dynamics

    NASA Astrophysics Data System (ADS)

    Askar, Attila

    2001-03-01

    The quantum fluid dynamics (QFD) formulation is based on the separation of the amplitude and phase of the complex wave function in Schrodinger's equation. The approach leads to conservation laws for an equivalent "gas continuum". The Lagrangian [1] representation corresponds to following the particles of the fluid continuum, i. e. calculating "quantum trajectories". The Eulerian [2] representation on the other hand, amounts to observing the dynamics of the gas continuum at the points of a fixed coordinate frame. The combination of several factors leads to a most encouraging computational efficiency. QFD enables the numerical analysis to deal with near monotonic amplitude and phase functions. The Lagrangian description concentrates the computation effort to regions of highest probability as an optimal adaptive grid. The Eulerian representation allows the study of multi-coordinate problems as a set of one-dimensional problems within an alternating direction methodology. An explicit time integrator limits the increase in computational effort with the number of discrete points to linear. Discretization of the space via local finite elements [1,2] and global radial functions [3] will be discussed. Applications include wave packets in four-dimensional quadratic potentials and two coordinate photo-dissociation problems for NOCl and NO2. [1] "Quantum fluid dynamics (QFD) in the Lagrangian representation with applications to photo-dissociation problems", F. Sales, A. Askar and H. A. Rabitz, J. Chem. Phys. 11, 2423 (1999) [2] "Multidimensional wave-packet dynamics within the fluid dynamical formulation of the Schrodinger equation", B. Dey, A. Askar and H. A. Rabitz, J. Chem. Phys. 109, 8770 (1998) [3] "Solution of the quantum fluid dynamics equations with radial basis function interpolation", Xu-Guang Hu, Tak-San Ho, H. A. Rabitz and A. Askar, Phys. Rev. E. 61, 5967 (2000)

  1. Simulational studies of epitaxial semiconductor superlattices: Quantum dynamical phenomena in ac and dc electric fields

    SciTech Connect

    Reynolds, J.

    1997-10-08

    Using high-accuracy numerical methods the author investigates the dynamics of independent electrons in both ideal and realistic superlattices subject to arbitrary ac and/or dc electric fields. For a variety of superlattice potentials, optically excited initial wave packets, and combinations of ac and dc electric fields, he numerically solves the time-dependent Schroedinger equation. In the case of ideal periodic superlattice potentials, he investigates a long list of dynamical phenomena involving multiple miniband transitions and time-dependent electric fields. These include acceleration effects associated with interminiband transitions in strong fields, Zener resonances between minibands, dynamic localization with ac fields, increased single-miniband transport with an auxiliary resonant ac field, and enhanced or suppressed interminiband probability exchange using an auxiliary ac field. For all of the cases studied, the resulting time-dependent wave function is analyzed by projecting the data onto convenient orthonormal bases. This allows a detailed comparison with approximately analytic treatments. In an effort to explain the rapid decay of experimentally measured Bloch oscillation (BO) signals the author incorporates a one-dimensional representation of interface roughness (IR) into their superlattice potential. He shows that as a result of IR, the electron dynamics can be characterized in terms of many discrete, incommensurate frequencies near the Block frequency. Chapters 2, 3, 4 and 5 have been removed from this report and will be processed separately.

  2. Quantum recurrences: probe to study quantum chaos

    PubMed

    Saif

    2000-11-01

    We study the phase space of periodically modulated gravitational cavity by means of quantum recurrence phenomena. We report that the quantum recurrences serve as a tool to connect phase space of the driven system with a spectrum in the quantum domain. With the help of quantum recurrences we investigate the quasienergy spectrum of the system for a certain fixed modulation strength. In addition, we study transition of spectrum from discrete to continuum as a function of modulation strength. PMID:11101963

  3. 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.

  4. 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.

  5. 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.

  6. Deterministic generation of multiparticle entanglement by quantum Zeno dynamics.

    PubMed

    Barontini, Giovanni; Hohmann, Leander; Haas, Florian; Estève, Jérôme; Reichel, Jakob

    2015-09-18

    Multiparticle entangled quantum states, a key resource in quantum-enhanced metrology and computing, are usually generated by coherent operations exclusively. However, unusual forms of quantum dynamics can be obtained when environment coupling is used as part of the state generation. In this work, we used quantum Zeno dynamics (QZD), based on nondestructive measurement with an optical microcavity, to deterministically generate different multiparticle entangled states in an ensemble of 36 qubit atoms in less than 5 microseconds. We characterized the resulting states by performing quantum tomography, yielding a time-resolved account of the entanglement generation. In addition, we studied the dependence of quantum states on measurement strength and quantified the depth of entanglement. Our results show that QZD is a versatile tool for fast and deterministic entanglement generation in quantum engineering applications.

  7. 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.

  8. Electron Dynamics in Finite Quantum Systems

    NASA Astrophysics Data System (ADS)

    McDonald, Christopher R.

    The multiconfiguration time-dependent Hartree-Fock (MCTDHF) and multiconfiguration time-dependent Hartree (MCTDH) methods are employed to investigate nonperturbative multielectron dynamics in finite quantum systems. MCTDHF is a powerful tool that allows for the investigation of multielectron dynamics in strongly perturbed quantum systems. We have developed an MCTDHF code that is capable of treating problems involving three dimensional (3D) atoms and molecules exposed to strong laser fields. This code will allow for the theoretical treatment of multielectron phenomena in attosecond science that were previously inaccessible. These problems include complex ionization processes in pump-probe experiments on noble gas atoms, the nonlinear effects that have been observed in Ne atoms in the presence of an x-ray free-electron laser (XFEL) and the molecular rearrangement of cations after ionization. An implementation of MCTDH that is optimized for two electrons, each moving in two dimensions (2D), is also presented. This implementation of MCTDH allows for the efficient treatment of 2D spin-free systems involving two electrons; however, it does not scale well to 3D or to systems containing more that two electrons. Both MCTDHF and MCTDH were used to treat 2D problems in nanophysics and attosecond science. MCTDHF is used to investigate plasmon dynamics and the quantum breathing mode for several electrons in finite lateral quantum dots. MCTDHF is also used to study the effects of manipulating the potential of a double lateral quantum dot containing two electrons; applications to quantum computing are discussed. MCTDH is used to examine a diatomic model molecular system exposed to a strong laser field; nonsequential double ionization and high harmonic generation are studied and new processes identified and explained. An implementation of MCTDHF is developed for nonuniform tensor product grids; this will allow for the full 3D implementation of MCTDHF and will provide a means to

  9. Quantum wavepacket ab initio molecular dynamics: an approach for computing dynamically averaged vibrational spectra including critical nuclear quantum effects.

    PubMed

    Sumner, Isaiah; Iyengar, Srinivasan S

    2007-10-18

    We have introduced a computational methodology to study vibrational spectroscopy in clusters inclusive of critical nuclear quantum effects. This approach is based on the recently developed quantum wavepacket ab initio molecular dynamics method that combines quantum wavepacket dynamics with ab initio molecular dynamics. The computational efficiency of the dynamical procedure is drastically improved (by several orders of magnitude) through the utilization of wavelet-based techniques combined with the previously introduced time-dependent deterministic sampling procedure measure to achieve stable, picosecond length, quantum-classical dynamics of electrons and nuclei in clusters. The dynamical information is employed to construct a novel cumulative flux/velocity correlation function, where the wavepacket flux from the quantized particle is combined with classical nuclear velocities to obtain the vibrational density of states. The approach is demonstrated by computing the vibrational density of states of [Cl-H-Cl]-, inclusive of critical quantum nuclear effects, and our results are in good agreement with experiment. A general hierarchical procedure is also provided, based on electronic structure harmonic frequencies, classical ab initio molecular dynamics, computation of nuclear quantum-mechanical eigenstates, and employing quantum wavepacket ab initio dynamics to understand vibrational spectroscopy in hydrogen-bonded clusters that display large degrees of anharmonicities.

  10. Momentum and spin in entropic quantum dynamics

    NASA Astrophysics Data System (ADS)

    Nawaz, Shahid

    We study quantum theory as an example of entropic inference. Our goal is to remove conceptual difficulties that arise in quantum mechanics. Since probability is a common feature of quantum theory and of any inference problem, we briefly introduce probability theory and the entropic methods to update probabilities when new information becomes available. Nelson's stochastic mechanics and Caticha's derivation of quantum theory are discussed in the subsequent chapters. Our first goal is to understand momentum and angular momentum within an entropic dynamics framework and to derive the corresponding uncertainty relations. In this framework momentum is an epistemic concept -- it is not an attribute of the particle but of the probability distributions. We also show that the Heisenberg's uncertainty relation is an osmotic effect. Next we explore the entropic analog of angular momentum. Just like linear momentum, angular momentum is also expressed in purely informational terms. We then extend entropic dynamics to curved spaces. An important new feature is that the displacement of a particle does not transform like a vector. It involves second order terms that account for the effects of curvature . This leads to a modified Schrodinger equation for curved spaces that also take into account the curvature effects. We also derive Schrodinger equation for a charged particle interacting with external electromagnetic field on general Riemannian manifolds. Finally we develop the entropic dynamics of a particle of spin 1/2. The particle is modeled as a rigid point rotator interacting with an external EM field. The configuration space of such a rotator is R 3 x S3 (S 3 is the 3-sphere). The model describes the regular representation of SU(2) which includes all the irreducible representations (spin 0, 1/2, 1, 3/2,...) including spin 1/2.

  11. 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

  12. 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.

  13. Mapping quantum state dynamics in spontaneous emission.

    PubMed

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

    2016-01-01

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

  14. Conditional and unconditional Gaussian quantum dynamics

    NASA Astrophysics Data System (ADS)

    Genoni, Marco G.; Lami, Ludovico; Serafini, Alessio

    2016-07-01

    This article focuses on the general theory of open quantum systems in the Gaussian regime and explores a number of diverse ramifications and consequences of the theory. We shall first introduce the Gaussian framework in its full generality, including a classification of Gaussian (also known as 'general-dyne') quantum measurements. In doing so, we will give a compact proof for the parametrisation of the most general Gaussian completely positive map, which we believe to be missing in the existing literature. We will then move on to consider the linear coupling with a white noise bath, and derive the diffusion equations that describe the evolution of Gaussian states under such circumstances. Starting from these equations, we outline a constructive method to derive general master equations that apply outside the Gaussian regime. Next, we include the general-dyne monitoring of the environmental degrees of freedom and recover the Riccati equation for the conditional evolution of Gaussian states. Our derivation relies exclusively on the standard quantum mechanical update of the system state, through the evaluation of Gaussian overlaps. The parametrisation of the conditional dynamics we obtain is novel and, at variance with existing alternatives, directly ties in to physical detection schemes. We conclude our study with two examples of conditional dynamics that can be dealt with conveniently through our formalism, demonstrating how monitoring can suppress the noise in optical parametric processes as well as stabilise systems subject to diffusive scattering.

  15. 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.

  16. All-atom semiclassical dynamics study of quantum coherence in photosynthetic Fenna-Matthews-Olson complex.

    PubMed

    Kim, Hyun Woo; Kelly, Aaron; Park, Jae Woo; Rhee, Young Min

    2012-07-18

    Although photosynthetic pigment-protein complexes are in noisy environments, recent experimental and theoretical results indicate that their excitation energy transfer (EET) can exhibit coherent characteristics for over hundreds of femtoseconds. Despite the almost universal observations of the coherence to some degree, questions still remain regarding the detailed role of the protein and the extent of high-temperature coherence. Here we adopt a theoretical method that incorporates an all-atom description of the photosynthetic complex within a semiclassical framework in order to study EET in the Fenna-Matthews-Olson complex. We observe that the vibrational modes of the chromophore tend to diminish the coherence at the ensemble level, yet much longer-lived coherences may be observed at the single-complex level. We also observe that coherent oscillations in the site populations also commence within tens of femtoseconds even when the system is initially prepared in a non-oscillatory stationary state. We show that the protein acts to maintain the electronic couplings among the system of embedded chromophores. We also investigate the extent to which the protein's electrostatic modulation that disperses the chromophore electronic energies may affect the coherence lifetime. Further, we observe that even though mutation-induced disruptions in the protein structure may change the coupling pattern, a relatively strong level of coupling and associated coherence in the dynamics still remain. Finally, we demonstrate that thermal fluctuations in the chromophore couplings induce some redundancy in the coherent energy-transfer pathway. Our results indicate that a description of both chromophore coupling strengths and their fluctuations is crucial to better understand coherent EET processes in photosynthetic systems. PMID:22708971

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

    SciTech Connect

    Hashizume, Yoichiro; Okamura, Soichiro; Suzuki, Masuo

    2015-03-10

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

  18. Effective quantum dynamics of interacting systems with inhomogeneous coupling

    SciTech Connect

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

    2007-03-15

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

  19. Scattering in constraint relativistic quantum dynamics

    NASA Astrophysics Data System (ADS)

    Horwitz, L. P.; Rohrlich, F.

    1982-12-01

    A relativistic scattering theory is developed for a covariant constraint dynamics with direct interparticle interactions. Both time-dependent and time-independent formulations are presented, the latter being a generalization of the Lippmann-Schwinger equation. For the two-body problem, we study the simple case of maximal symmetry which, equivalently, admits both single- and two-time formulations. The two-time formalism illustrates the main features of the general case of N>=3 particles. Perturbation expansions are given for the wave function and for the S matrix. Their structure is similar to those in quantum field theory corresponding to skeleton diagrams.

  20. Robust dynamical decoupling for quantum computing and quantum memory.

    PubMed

    Souza, Alexandre M; Alvarez, Gonzalo A; Suter, Dieter

    2011-06-17

    Dynamical decoupling (DD) is a popular technique for protecting qubits from the environment. However, unless special care is taken, experimental errors in the control pulses used in this technique can destroy the quantum information instead of preserving it. Here, we investigate techniques for making DD sequences robust against different types of experimental errors while retaining good decoupling efficiency in a fluctuating environment. We present experimental data from solid-state nuclear spin qubits and introduce a new DD sequence that is suitable for quantum computing and quantum memory.

  1. 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.

  2. 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

  3. 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

  4. 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.

  5. 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.

  6. Quantum walk coherences on a dynamical percolation graph

    PubMed Central

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

    2015-01-01

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

  7. 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.

  8. 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.

  9. 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.

  10. 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

  11. 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

  12. Empirical force field for cisplatin based on quantum dynamics data: case study of new parameterization scheme for coordination compounds.

    PubMed

    Yesylevskyy, S; Cardey, Bruno; Kraszewski, S; Foley, Sarah; Enescu, Mironel; da Silva, Antônio M; Dos Santos, Hélio F; Ramseyer, Christophe

    2015-10-01

    Parameterization of molecular complexes containing a metallic compound, such as cisplatin, is challenging due to the unconventional coordination nature of the bonds which involve platinum atoms. In this work, we develop a new methodology of parameterization for such compounds based on quantum dynamics (QD) calculations. We show that the coordination bonds and angles are more flexible than in normal covalent compounds. The influence of explicit solvent is also shown to be crucial to determine the flexibility of cisplatin in quantum dynamics simulations. Two empirical topologies of cisplatin were produced by fitting its atomic fluctuations against QD in vacuum and QD with explicit first solvation shell of water molecules respectively. A third topology built in a standard way from the static optimized structure was used for comparison. The later one leads to an excessively rigid molecule and exhibits much smaller fluctuations of the bonds and angles than QD reveals. It is shown that accounting for the high flexibility of cisplatin molecule is needed for adequate description of its first hydration shell. MD simulations with flexible QD-based topology also reveal a significant decrease of the barrier of passive diffusion of cisplatin accross the model lipid bilayer. These results confirm that flexibility of organometallic compounds is an important feature to be considered in classical molecular dynamics topologies. Proposed methodology based on QD simulations provides a systematic way of building such topologies.

  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 dynamics of nonlinear cavity systems

    NASA Astrophysics Data System (ADS)

    Nation, Paul David

    In this work we investigate the quantum dynamics of three different configurations of nonlinear cavity systems. We begin by carrying out a quantum analysis of a dc superconducting quantum interference device (SQUID) mechanical displacement detector comprising a SQUID with a mechanically compliant loop segment. The SQUID is approximated by a nonlinear current-dependent inductor, inducing an external flux tunable nonlinear Duffing term in the cavity equation of motion. Expressions are derived for the detector signal and noise response where it is found that a soft-spring Duffing self-interaction enables a closer approach to the displacement detection standard quantum limit, as well as cooling closer to the ground state. Next, we consider the use of a superconducting transmission line formed from an array of dc-SQUIDs for investigating analogue Hawking radiation. We will show that biasing the array with a space-time varying flux modifies the propagation velocity of the transmission line, leading to an effective metric with a horizon. As a fundamentally quantum mechanical device, this setup allows for investigations of quantum effects such as backreaction and analogue space-time fluctuations on the Hawking process. Finally, we investigate a quantum parametric amplifier with dynamical pump mode, viewed as a zero-dimensional model of Hawking radiation from an evaporating black hole. The conditions are derived under which the spectrum of particles generated from vacuum fluctuations deviates from the thermal spectrum predicted for the conventional parametric amplifier. We find that significant deviation occurs once the pump mode (black hole) has released nearly half of its initial energy in the signal (Hawking radiation) and idler (in-falling particle) modes. As a model of black hole dynamics, this finding lends support to the view that late-time Hawking radiation contains information about the quantum state of the black hole and is entangled with the black hole's quantum

  15. Quantum Simulation for Open-System Dynamics

    NASA Astrophysics Data System (ADS)

    Wang, Dong-Sheng; de Oliveira, Marcos Cesar; Berry, Dominic; Sanders, Barry

    2013-03-01

    Simulations are essential for predicting and explaining properties of physical and mathematical systems yet so far have been restricted to classical and closed quantum systems. Although forays have been made into open-system quantum simulation, the strict algorithmic aspect has not been explored yet is necessary to account fully for resource consumption to deliver bounded-error answers to computational questions. An open-system quantum simulator would encompass classical and closed-system simulation and also solve outstanding problems concerning, e.g. dynamical phase transitions in non-equilibrium systems, establishing long-range order via dissipation, verifying the simulatability of open-system dynamics on a quantum Turing machine. We construct an efficient autonomous algorithm for designing an efficient quantum circuit to simulate many-body open-system dynamics described by a local Hamiltonian plus decoherence due to separate baths for each particle. The execution time and number of gates for the quantum simulator both scale polynomially with the system size. DSW funded by USARO. MCO funded by AITF and Brazilian agencies CNPq and FAPESP through Instituto Nacional de Ciencia e Tecnologia-Informacao Quantica (INCT-IQ). DWB funded by ARC Future Fellowship (FT100100761). BCS funded by AITF, CIFAR, NSERC and USARO.

  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. 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.

  18. 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.

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

    SciTech Connect

    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.

  20. 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

  1. 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

  2. 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.

  3. 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

  4. Quantum metrology: dynamics versus entanglement.

    PubMed

    Boixo, Sergio; Datta, Animesh; Davis, Matthew J; Flammia, Steven T; Shaji, Anil; Caves, Carlton M

    2008-07-25

    A parameter whose coupling to a quantum probe of n constituents includes all two-body interactions between the constituents can be measured with an uncertainty that scales as 1/n3/2, even when the constituents are initially unentangled. We devise a protocol that achieves the 1/n3/2 scaling without generating any entanglement among the constituents, and we suggest that the protocol might be implemented in a two-component Bose-Einstein condensate.

  5. Quantum tunneling dynamics using hydrodynamic trajectories

    NASA Astrophysics Data System (ADS)

    Bittner, Eric R.

    2000-06-01

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

  6. Classical and quantum dynamics of the impulsively driven hydrogen atom

    SciTech Connect

    Melles, M.; Reinhold, C.O.; Burgdoerfer, J. |

    1992-12-01

    We investigate the classical and quantum dynamics of the hydrogen atom in a Rydberg state subject to a sequence of periodic and random pulses. One goal of this study is to test the validity of classical electron transport theories. We analyze the critical momentum transfer for which 10% of the Rydberg atoms are ionized after a large number of pulses as a function of the frequency of the perturbation. The quantum mechanical results for a periodic sequence of pulses exhibit clear structures which are not present in a classical simulation. These structures are shown to vanish for the case of stochastic pulses for which agreement is obtained between the classical and quantum mechanical results. The dynamics of the quantum mechanical periodic system is analyzed in terms of quasi-eigenstates of the period-one time evolution operator.

  7. Classical and quantum dynamics of the impulsively driven hydrogen atom

    SciTech Connect

    Melles, M.; Reinhold, C.O.; Burgdoerfer, J. Oak Ridge National Lab., TN )

    1992-01-01

    We investigate the classical and quantum dynamics of the hydrogen atom in a Rydberg state subject to a sequence of periodic and random pulses. One goal of this study is to test the validity of classical electron transport theories. We analyze the critical momentum transfer for which 10% of the Rydberg atoms are ionized after a large number of pulses as a function of the frequency of the perturbation. The quantum mechanical results for a periodic sequence of pulses exhibit clear structures which are not present in a classical simulation. These structures are shown to vanish for the case of stochastic pulses for which agreement is obtained between the classical and quantum mechanical results. The dynamics of the quantum mechanical periodic system is analyzed in terms of quasi-eigenstates of the period-one time evolution operator.

  8. Combining dynamical decoupling with fault-tolerant quantum computation

    SciTech Connect

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

    2011-07-15

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

  9. 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

  10. 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.

  11. 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.

  12. 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.

  13. The Role of Anharmonicity and Nuclear Quantum Effects in the Pyridine Molecular Crystal: An ab initio Molecular Dynamics Study

    NASA Astrophysics Data System (ADS)

    Ko, Hsin-Yu; Distasio, Robert A., Jr.; Santra, Biswajit; Car, Roberto

    Molecular crystal structure prediction has posed a substantial challenge to first-principles methods and requires sophisticated electronic structure methods to determine the stabilities of nearly degenerate polymorphs. In this work, we demonstrate that the anharmonicity from van der Waals interactions is relevant to the finite-temperature structures of pyridine and pyridine-like molecular crystals. Using such an approach, we find that the equilibrium structures are well captured with classical ab initio molecular dynamics (AIMD), despite the presence of light atoms such as hydrogen. Employing path integral AIMD simulations, we demonstrate that the success of classical AIMD results from a separation of nuclear quantum effects between the intermolecular and intramolecular degrees of freedom. In this separation, the quasiclassical and anharmonic intermolecular degrees of freedom determine the equilibrium structure, while the quantum and harmonic intramolecular degrees of freedom are averaging to the correct intramolecular structure. This work has been supported by the Department of Energy under Grants No. DE-FG02-05ER46201 and DE-SC0008626.

  14. 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)

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

    NASA Astrophysics Data System (ADS)

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

    2014-10-01

    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 H2) plus methyl tert-butyl ether (MTBE-d12).

  16. 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.

  17. Nonadiabatic quantum dynamics in O(3P)+H2→OH+H: a revisited study.

    PubMed

    Han, Boran; Zheng, Yujun

    2011-12-01

    To investigate the extent of nonadiabatic effects in the title reaction, quasi-classical trajectory and nonadiabatic quantum scattering as well as the nonadiabatic quantum-classical trajectory calculations were performed on the accurate ab initio benchmark potential energy surfaces of the lowest (3)A' and (3)A" electronic states [Rogers et al., J Phys Chem A 2000, 104, 2308], together with the spin-orbit coupling matrix [Maiti and Schatz, J Chem Phys 2003, 119, 12360] and the lowest singlet (1) A' potential energy surface [Dobby and Knowles, Faraday Discuss 1998, 110, 247]. Comparison of the calculated total cross sections from both adiabatic and nonadiabatic calculations has demonstrated that for adiabatic channels including (3)A'→(3)A' and (3)A"→(3)A", difference does exist between the two kinds of adiabatic and nonadiabatic calculations, showing nonadiabatic effects to some extent. Such nonadiabatic effects tend to become more conspicuous at high collision energies and are found to be more pronounced with trajectories/quantum wave packet initiated on (3)A' than on (3)A". Furthermore, the present study also showed that nonadiabatic effects can bring the component of forward-scattering in the product angular distributions.

  18. Looking into DNA breathing dynamics via quantum physics.

    PubMed

    Wu, Lian-Ao; Wu, Stephen S; Segal, Dvira

    2009-06-01

    We study generic aspects of bubble dynamics in DNA under time-dependent perturbations, for example, temperature change, by mapping the associated Fokker-Planck equation to a quantum time-dependent Schrödinger equation with imaginary time. In the static case we show that the eigenequation is exactly the same as that of the beta-deformed nuclear liquid drop model, without the issue of noninteger angular momentum. A universal breathing dynamics is demonstrated by using an approximate method in quantum mechanics. The calculated bubble autocorrelation function qualitatively agrees with experimental data. Under time-dependent modulations, utilizing the adiabatic approximation, bubble properties reveal memory effects.

  19. 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

  20. 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

  1. 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.

  2. 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.

  3. Dynamics and conductivity near quantum criticality

    NASA Astrophysics Data System (ADS)

    Gazit, Snir; Podolsky, Daniel; Auerbach, Assa; Arovas, Daniel P.

    2013-12-01

    Relativistic O(N) field theories are studied near the quantum-critical point in two space dimensions. We compute dynamical correlations by large-scale Monte Carlo simulations and numerical analytic continuation. In the ordered side, the scalar spectral function exhibits a universal peak at the Higgs mass. For N=3 and 4, we confirm its ω3 rise at low frequency. On the disordered side, the spectral function exhibits a sharp gap. For N=2, the dynamical conductivity rises above a threshold at the Higgs mass (density gap), in the superfluid (Mott insulator) phase. For charged bosons (Josephson arrays), the power-law rise above the Higgs mass increases from two to four. Approximate charge-vortex duality is reflected in the ratio of imaginary conductivities on either side of the transition. We determine the critical conductivity to be σc*=0.3(±0.1)×4e2/h and describe a generalization of the worm algorithm to N>2. We use a singular value decomposition error analysis for the numerical analytic continuation.

  4. Site-selective spectroscopic study on the dynamics of exciton hopping in an array of inhomogeneously broadened quantum dots

    NASA Astrophysics Data System (ADS)

    Miyazaki, Jun; Kinoshita, Shuichi

    2012-07-01

    We investigate the dynamics of exciton hopping in a CdSe/ZnS quantum dot (QD) array composed of an inhomogeneously broadened ensemble. Time- and spectrally resolved fluorescence intensities are measured by varying the excitation photon energy at the absorption edge. This method allows us to observe fluorescence from only the subdistribution of the QD ensemble, thereby allowing the dynamics of exciton hopping, which depends on the initial (donor) exciton energy, to be elucidated. Experimental results along with numerical calculations using a model of a coupled QD array show that when high-energy QDs are selectively excited, exciton energy transfer occurs repeatedly to a site of low energy, leading to a large exciton hopping length. In contrast, when the low-energy end of the QD ensemble is excited, the exciton tends to be trapped in the initial QD. Furthermore, from the analysis of the decay time of fluorescence intensities, it is suggested that there are dark QDs associated with the defect and/or off state of blinking QDs in the ensemble and energy transfer to such a site is mainly followed by quenching.

  5. Dynamics for a 2-vertex quantum gravity model

    NASA Astrophysics Data System (ADS)

    Borja, Enrique F.; Díaz-Polo, Jacobo; Garay, Iñaki; Livine, Etera R.

    2010-12-01

    We use the recently introduced U(N) framework for loop quantum gravity to study the dynamics of spin network states on the simplest class of graphs: two vertices linked with an arbitrary number N of edges. Such graphs represent two regions, in and out, separated by a boundary surface. We study the algebraic structure of the Hilbert space of spin networks from the U(N) perspective. In particular, we describe the algebra of operators acting on that space and discuss their relation to the standard holonomy operator of loop quantum gravity. Furthermore, we show that it is possible to make the restriction to the isotropic/homogeneous sector of the model by imposing the invariance under a global U(N) symmetry. We then propose a U(N)-invariant Hamiltonian operator and study the induced dynamics. Finally, we explore the analogies between this model and loop quantum cosmology and sketch some possible generalizations of it.

  6. 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.

  7. Composition of quantum states and dynamical subadditivity

    NASA Astrophysics Data System (ADS)

    Roga, Wojciech; Fannes, Mark; Życzkowski, Karol

    2008-01-01

    We introduce a composition of quantum states of a bipartite system which is based on the reshuffling of density matrices. This non-Abelian product is associative and stems from the composition of quantum maps acting on a simple quantum system. It induces a semi-group in the subset of states with maximally mixed partial traces. Subadditivity of the von Neumann entropy with respect to this product is proved. It is equivalent to subadditivity of the entropy of bistochastic maps with respect to their composition, where the entropy of a map is the entropy of the corresponding state under the Jamiołkowski isomorphism. Strong dynamical subadditivity of a concatenation of three bistochastic maps is established. Analogous bounds for the entropy of a composition are derived for general stochastic maps. In the classical case they lead to new bounds for the entropy of a product of two stochastic matrices.

  8. 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.

  9. Dynamics of quantum wave packets

    SciTech Connect

    Gosnell, T.R.; Taylor, A.J.; Rodriguez, G.; Clement, T.S.

    1998-11-01

    This is the final report of a three-year, Laboratory Directed Research and Development (LDRD) project at the Los Alamos National Laboratory (LANL). The objective of this project was to develop ultrafast laser techniques for the creation and measurement of quantum vibrational wave packets in gas phase diatomic molecules. Moreover, the authors sought to manipulate the constitution of these wave packets in terms of harmonic-oscillator basis wavefunctions by manipulating the time-dependent amplitude and phase of the incident ultrashort laser pulse. They specifically investigated gaseous diatomic potassium (K{sub 2}), and discovered variations in the shape of the wave packets as a result of changing the linear chirp in the ultrashort preparation pulse. In particular, they found evidence for wave-packet compression for a specific degree of chirp. Important ancillary results include development of new techniques for denoising and deconvolution of femtosecond time traces and techniques for diagnosing the phase and amplitude of the electric field of femtosecond laser pulses.

  10. 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.

  11. Dynamics of quantum cascade lasers: numerics

    NASA Astrophysics Data System (ADS)

    Van der Sande, Guy; Verschaffelt, Guy

    2016-04-01

    Since the original demonstration of terahertz quantum-cascade lasers (QCLs), the performance of these devices has shown rapid improvement. QCLs can now deliver milliwatts or more of continuous-wave radiation throughout the terahertz frequency range (300 GHz to 10 THz). Therefore, QCLs have become widely used in various applications such as spectroscopy, metrology or free-space telecommunications. For many of these applications there is a need for compact tuneable quantum cascade lasers. Nowadays most tuneable QCLs are based on a bulky external cavity configuration. We explore the possibility of tuning the operating wavelength through a fully integrated on-chip wavelength selective feedback applied to a dual wavelength QCL. Our numerical and analytical analyses are based on rate equation models describing the dynamics of QCLs extended to include delayed filtered optical feedback. We demonstrate the possibility to tune the operating wavelength by altering the absorption and/or amplification of the signal in the delayed feedback path. The tuning range of a laser is limited by the spectral width of its gain. For inter-band semiconductor lasers this spectral width is typically several tens of nm. Hence, the laser cavity supports the existence of multiple modes and on chip wavelength selective feedback has been demonstrated to be a promising tuning mechanism. We have selected a specific QCL gain structure with four energy levels and with two lasing transitions in the same cascade. In this scheme, the two lasing modes use a common upper level. Hence, the two modes compete in part for the same carriers to account for their optical gain. We have added delayed wavelength specific filtered optical feedback to the rate equation model describing these transitions. We have calculated the steady states and their stability in the absence of delay for the feedback field and studied numerically the case with non-zero delay. We have proven that wavelength tuning of a dual wavelength

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

    PubMed

    Zhang, Yu; Yam, ChiYung; Chen, GuanHua

    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.

  13. 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.

  14. 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

  15. From Entropic Dynamics to Quantum Theory

    SciTech Connect

    Caticha, Ariel

    2009-12-08

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

  16. 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.

  17. Effective Dynamics of Disordered Quantum Systems

    NASA Astrophysics Data System (ADS)

    Kropf, Chahan M.; Gneiting, Clemens; Buchleitner, Andreas

    2016-07-01

    We derive general evolution equations describing the ensemble-average quantum dynamics generated by disordered Hamiltonians. The disorder average affects the coherence of the evolution and can be accounted for by suitably tailored effective coupling agents and associated rates that encode the specific statistical properties of the Hamiltonian's eigenvectors and eigenvalues, respectively. Spectral disorder and isotropically disordered eigenvector distributions are considered as paradigmatic test cases.

  18. Quantum-classical dynamics of wave fields.

    PubMed

    Sergi, Alessandro

    2007-02-21

    An approach to the quantum-classical mechanics of phase space dependent operators, which has been proposed recently, is remodeled as a formalism for wave fields. Such wave fields obey a system of coupled nonlinear equations that can be written by means of a suitable non-Hamiltonian bracket. As an example, the theory is applied to the relaxation dynamics of the spin-boson model. In the adiabatic limit, a good agreement with calculations performed by the operator approach is obtained. Moreover, the theory proposed in this paper can take nonadiabatic effects into account without resorting to surface-hopping approximations. Hence, the results obtained follow qualitatively those of previous surface-hopping calculations and increase by a factor of (at least) 2, the time length over which nonadiabatic dynamics can be propagated with small statistical errors. Moreover, it is worth to note that the dynamics of quantum-classical wave fields proposed here is a straightforward non-Hamiltonian generalization of the formalism for nonlinear quantum mechanics that Weinberg introduced recently.

  19. 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.

  20. An eight-dimensional quantum dynamics study of the Cl + CH4→ HCl + CH3 reaction.

    PubMed

    Liu, Na; Yang, Minghui

    2015-10-01

    In this work, the later-barrier reaction Cl + CH4 → HCl + CH3 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 CH4 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.

  1. An eight-dimensional quantum dynamics study of the Cl + CH4→ HCl + CH3 reaction

    NASA Astrophysics Data System (ADS)

    Liu, Na; Yang, Minghui

    2015-10-01

    In this work, the later-barrier reaction Cl + CH4 → HCl + CH3 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 CH4 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.

  2. 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.

  3. 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; 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.

  4. Quantum Processes and Dynamic Networks in Physical and Biological Systems.

    NASA Astrophysics Data System (ADS)

    Dudziak, Martin Joseph

    Quantum theory since its earliest formulations in the Copenhagen Interpretation has been difficult to integrate with general relativity and with classical Newtonian physics. There has been traditionally a regard for quantum phenomena as being a limiting case for a natural order that is fundamentally classical except for microscopic extrema where quantum mechanics must be applied, more as a mathematical reconciliation rather than as a description and explanation. Macroscopic sciences including the study of biological neural networks, cellular energy transports and the broad field of non-linear and chaotic systems point to a quantum dimension extending across all scales of measurement and encompassing all of Nature as a fundamentally quantum universe. Theory and observation lead to a number of hypotheses all of which point to dynamic, evolving networks of fundamental or elementary processes as the underlying logico-physical structure (manifestation) in Nature and a strongly quantized dimension to macroscalar processes such as are found in biological, ecological and social systems. The fundamental thesis advanced and presented herein is that quantum phenomena may be the direct consequence of a universe built not from objects and substance but from interacting, interdependent processes collectively operating as sets and networks, giving rise to systems that on microcosmic or macroscopic scales function wholistically and organically, exhibiting non-locality and other non -classical phenomena. The argument is made that such effects as non-locality are not aberrations or departures from the norm but ordinary consequences of the process-network dynamics of Nature. Quantum processes are taken to be the fundamental action-events within Nature; rather than being the exception quantum theory is the rule. The argument is also presented that the study of quantum physics could benefit from the study of selective higher-scale complex systems, such as neural processes in the brain

  5. 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.

  6. Emergent Friedmann dynamics with a quantum bounce from quantum gravity condensates

    NASA Astrophysics Data System (ADS)

    Oriti, Daniele; Sindoni, Lorenzo; Wilson-Ewing, Edward

    2016-11-01

    We study the effective cosmological dynamics, emerging as the hydrodynamics of simple condensate states, of a group field theory (GFT) model for quantum gravity coupled to a massless scalar field and reduced to its isotropic sector. The quantum equations of motion for these GFT condensate states are given in relational terms with respect to the scalar field, from which effective dynamics for spatially flat, homogeneous and isotropic space–times can be extracted. The result is a generalisation of the Friedmann equations, including quantum gravity modifications, in a specific regime of the theory corresponding to a Gross–Pitaevskii approximation where interactions are subdominant. The classical Friedmann equations of general relativity are recovered in a suitable semi-classical limit for some range of parameters of the microscopic dynamics. An important result is that the quantum geometries associated with these GFT condensate states are non-singular: a bounce generically occurs in the Planck regime. For some choices of condensate states, these modified Friedmann equations are very similar to those of loop quantum cosmology.

  7. 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.

  8. Dynamical mean-field theory from a quantum chemical perspective.

    PubMed

    Zgid, Dominika; Chan, Garnet Kin-Lic

    2011-03-01

    We investigate the dynamical mean-field theory (DMFT) from a quantum chemical perspective. Dynamical mean-field theory offers a formalism to extend quantum chemical methods for finite systems to infinite periodic problems within a local correlation approximation. In addition, quantum chemical techniques can be used to construct new ab initio Hamiltonians and impurity solvers for DMFT. Here, we explore some ways in which these things may be achieved. First, we present an informal overview of dynamical mean-field theory to connect to quantum chemical language. Next, we describe an implementation of dynamical mean-field theory where we start from an ab initio Hartree-Fock Hamiltonian that avoids double counting issues present in many applications of DMFT. We then explore the use of the configuration interaction hierarchy in DMFT as an approximate solver for the impurity problem. We also investigate some numerical issues of convergence within DMFT. Our studies are carried out in the context of the cubic hydrogen model, a simple but challenging test for correlation methods. Finally, we finish with some conclusions for future directions.

  9. Macroscopic Quantum Tunneling of Bose-Einstein Condensates: Quantum Fluctuations, Entanglement, and Dynamics

    NASA Astrophysics Data System (ADS)

    Alcala, Diego; Glick, Joseph; Carr, Lincoln D.

    2015-05-01

    The quantum escape problem is famous in the context of quasi-bound states and chemical and nuclear reactions. We address three outstanding questions in this form of quantum tunneling. (1) How are tunneling rates modified by many-body effects, in particular beyond the mean field? (2) What is the role of higher order quantum effects like entanglement and correlations? (3) What is the dynamics of the escape process? To this end we study both repulsive and attractive Bose-Einstein condensates via matrix-product state methods for entangled dynamics. We find that entanglement is maximized when about half the particles have escaped. We find preliminary evidence that the time derivative of number fluctuations serves as an entanglement witness. Funded by NSF.

  10. 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.

  11. Quantum dynamical framework for Brownian heat engines

    NASA Astrophysics Data System (ADS)

    Agarwal, G. S.; Chaturvedi, S.

    2013-07-01

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

  12. 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. 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

  14. Signatures of discrete breathers in coherent state quantum dynamics.

    PubMed

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

    2013-02-01

    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

  15. Dynamical mean-field theory for quantum chemistry.

    PubMed

    Lin, Nan; Marianetti, C A; Millis, Andrew J; Reichman, David R

    2011-03-01

    The dynamical mean-field concept of approximating an unsolvable many-body problem in terms of the solution of an auxiliary quantum impurity problem, introduced to study bulk materials with a continuous energy spectrum, is here extended to molecules, i.e., finite systems with a discrete energy spectrum. The application to small clusters of hydrogen atoms yields ground state energies which are competitive with leading quantum chemical approaches at intermediate and large interatomic distances as well as good approximations to the excitation spectrum.

  16. 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.

  17. 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.

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

    NASA Astrophysics Data System (ADS)

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

    2016-05-01

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

  19. Energy efficiency in surmounting the central energy barrier: a quantum dynamics study of the OH + CH3 → O + CH4 reaction.

    PubMed

    Yan, Pengxiu; Meng, Fanbin; Wang, Yuping; Wang, Dunyou

    2015-02-21

    The present quantum dynamics study of the OH + CH3 shows that, for this "central" (slightly early) barrier reaction, it is the vibrational energy of the reactant OH that is more effective in promoting the reactivity than the translational energy; while previous studies show that, for its forward reaction O + CH4 also with a "central" (slightly late) barrier, it is the translational energy that is more effective in surmounting the energy barrier than the vibrational energy. Since both barriers deviate only slightly from the center of the potential energy surface, these findings indicate that for these two reactions with more-or-less central barriers, a small change of the barrier location can greatly affect which energy form determines the reaction reactivity. This study also shows that both the rotational excitation states of OH and CH3 hinder the reactivity.

  20. 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.

  1. Hybrid QM/MM Molecular Dynamics Study of Benzocaine in a Membrane Environment: How Does a Quantum Mechanical Treatment of Both Anesthetic and Lipids Affect Their Interaction.

    PubMed

    Bernardi, Rafael C; Pascutti, Pedro G

    2012-07-10

    Biomolecular dynamics studies using a QM/MM approach have been largely used especially to study enzymatic reactions. However, to the best of our knowledge, the very same approach has not been used to study the water/membrane interface using a quantum mechanical treatment for the lipids. Since a plethora of biochemical processes take place in this region, we believe that it is of primary importance to understand, at the level of molecular orbitals, the behavior of a drug in such an odd environment. In this work, we take advantage of an integration of the CPMD and the GROMACS code, using the Car-Parrinello method, to treat the benzocaine local anesthetic as well as two of the membrane lipids and the GROMOS force field to treat the remaining lipids and the water molecules. PMID:26588952

  2. Optimal control of molecular motion expressed through quantum fluid dynamics

    NASA Astrophysics Data System (ADS)

    Dey, Bijoy K.; Rabitz, Herschel; Askar, Attila

    2000-04-01

    A quantum fluid-dynamic (QFD) control formulation is presented for optimally manipulating atomic and molecular systems. In QFD the control quantum system is expressed in terms of the probability density ρ and the quantum current j. This choice of variables is motivated by the generally expected slowly varying spatial-temporal dependence of the fluid-dynamical variables. The QFD approach is illustrated for manipulation of the ground electronic state dynamics of HCl induced by an external electric field.

  3. 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.

  4. 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.

  5. 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.

  6. 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

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

    PubMed

    Bonfanti, Matteo; Jackson, Bret; Hughes, Keith H; Burghardt, Irene; Martinazzo, Rocco

    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. PMID:26429029

  8. 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

  9. 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.

  10. 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

  11. Quantum gravity, dynamical phase-space and string theory

    NASA Astrophysics Data System (ADS)

    Freidel, Laurent; Leigh, Robert G.; Minic, Djordje

    2014-08-01

    In a natural extension of the relativity principle, we speculate that a quantum theory of gravity involves two fundamental scales associated with both dynamical spacetime as well as dynamical momentum space. This view of quantum gravity is explicitly realized in a new formulation of string theory which involves dynamical phase-space and in which spacetime is a derived concept. This formulation naturally unifies symplectic geometry of Hamiltonian dynamics, complex geometry of quantum theory and real geometry of general relativity. The spacetime and momentum space dynamics, and thus dynamical phase-space, is governed by a new version of the renormalization group (RG).

  12. 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.

  13. Scheme for accelerating quantum tunneling dynamics

    NASA Astrophysics Data System (ADS)

    Khujakulov, Anvar; Nakamura, Katsuhiro

    2016-02-01

    We propose a scheme of the exact fast forwarding of standard quantum dynamics for a charged particle. The present idea allows the acceleration of both the amplitude and the phase of the wave function throughout the fast-forward time range and is distinct from that of Masuda and Nakamura [Proc. R. Soc. A 466, 1135 (2010), 10.1098/rspa.2009.0446], which enabled acceleration of only the amplitude of the wave function on the way. We apply the proposed method to the quantum tunneling phenomena and obtain the electromagnetic field to ensure the rapid penetration of wave functions through a tunneling barrier. Typical examples described here are (1) an exponential wave packet passing through the δ -function barrier and (2) the opened Moshinsky shutter with a δ -function barrier just behind the shutter. We elucidate the tunneling current in the vicinity of the barrier and find a remarkable enhancement of the tunneling rate (tunneling power) due to the fast forwarding. In the case of a very high barrier, in particular, we present the asymptotic analysis and exhibit a suitable driving force to recover a recognizable tunneling current. The analysis is also carried out on the exact acceleration of macroscopic quantum tunneling with use of the nonlinear Schrödinger equation, which accommodates a tunneling barrier.

  14. Quantum dynamics of a plane pendulum

    SciTech Connect

    Leibscher, Monika; Schmidt, Burkhard

    2009-07-15

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

  15. A brief overview of some physical studies on the relaxation dynamics and Förster resonance energy transfer of semiconductor quantum dots.

    PubMed

    Sadhu, Suparna; Patra, Amitava

    2013-08-26

    This article highlights some physical studies on the relaxation dynamics and Förster resonance energy transfer (FRET) of semiconductor quantum dots (QDs) and the way these phenomena change with size, shape, and composition of the QDs. The understanding of the excited-state dynamics of photoexcited QDs is essential for technological applications such as efficient solar energy conversion, light-emitting diodes, and photovoltaic cells. Here, our emphasis is directed at describing the influence of size, shape, and composition of the QDs on their different relaxation processes, that is, radiative relaxation rate, nonradiative relaxation rate, and number of trap states. A stochastic model of carrier relaxation dynamics in semiconductor QDs was proposed to correlate with the experimental results. Many recent studies reveal that the energy transfer between the QDs and a dye is a FRET process, as established from 1/d(6) distance dependence. QD-based energy-transfer processes have been used in applications such as luminescence tagging, imaging, sensors, and light harvesting. Thus, the understanding of the interaction between the excited state of the QD and the dye molecule and quantitative estimation of the number of dye molecules attached to the surface of the QD by using a kinetic model is important. Here, we highlight the influence of size, shape, and composition of QDs on the kinetics of energy transfer. Interesting findings reveal that QD-based energy-transfer processes offer exciting opportunities for future applications. Finally, a tentative outlook on future developments in this research field is given.

  16. 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

  17. 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.

  18. 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.

  19. 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.

  20. 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

  1. 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.

  2. Dynamic characteristics of double tunneling-injection quantum dot lasers

    NASA Astrophysics Data System (ADS)

    Asryan, Levon V.

    2015-03-01

    Dynamic characteristics of double tunneling-injection (DTI) quantum dot (QD) lasers are studied. To reveal the potential of such lasers for high-speed direct modulation of their optical output by pump current, fast carrier injection into QDs and no carrier leakage from QDs are assumed. The small-signal analysis of rate equations is applied. The modulation bandwidth is calculated as a function of the dc component of the injection current density and parameters of the laser structure.

  3. Quantum fluid dynamics based current-density functional study of a helium atom in a strong time-dependent magnetic field

    NASA Astrophysics Data System (ADS)

    Vikas, Hash(0x125f4490)

    2011-02-01

    Evolution of the helium atom in a strong time-dependent (TD) magnetic field ( B) of strength up to 1011 G is investigated through a quantum fluid dynamics (QFD) based current-density functional theory (CDFT). The TD-QFD-CDFT computations are performed through numerical solution of a single generalized nonlinear Schrödinger equation employing vector exchange-correlation potentials and scalar exchange-correlation density functionals that depend both on the electronic charge-density and the current-density. The results are compared with that obtained from a B-TD-QFD-DFT approach (based on conventional TD-DFT) under similar numerical constraints but employing only scalar exchange-correlation potential dependent on electronic charge-density only. The B-TD-QFD-DFT approach, at a particular TD magnetic field-strength, yields electronic charge- and current-densities as well as exchange-correlation potential resembling with that obtained from the time-independent studies involving static (time-independent) magnetic fields. However, TD-QFD-CDFT electronic charge- and current-densities along with the exchange-correlation potential and energy differ significantly from that obtained using B-TD-QFD-DFT approach, particularly at field-strengths >109 G, representing dynamical effects of a TD field. The work concludes that when a helium atom is subjected to a strong TD magnetic field of order >109 G, the conventional TD-DFT based approach differs "dynamically" from the CDFT based approach under similar computational constraints.

  4. A combined molecular dynamic and quantum mechanic study of the solvent and guest molecule effect on the stability and length of heterocyclic peptide nanotubes.

    PubMed

    Izadyar, Mohammad; Khavani, Mohammad; Housaindokht, Mohammad Reza

    2015-05-01

    Molecular dynamic simulations were performed to investigate the stability of heterocyclic peptide nanotubes composed of 1,4-disubstituted-1,2,3-triazol ε-amino acid. 45 ns MD simulations were conducted on the cyclic peptide nanotube (CPNT) and cyclic peptide dimer in methanol, chloroform, and water and revealed that these structures are more stable in nonpolar solvents. MM-PBSA and MM-GBSA calculations were employed to analyze the solvent effect on the stability and length of the CPNT. These calculations showed that CPNT in chloroform was more stable and longer as compared to other solvents. In addition, the effect of the guest molecule (ethanol) inside the dimer and CPNT was investigated. The obtained results confirmed that guest molecule(s) stabilized the dimer and CPNT in all solvents. Quantum chemistry calculations on the cyclic peptide dimer were performed at the M06-2X/6-31G(d) level in the gas phase and three solvents. The obtained results from the quantum chemistry study were in good agreement with the MD simulation results. DFT calculations showed that the guest molecule stabilized the dimer structure and electrostatically interacted with the cyclic peptide dimer. Finally, for investigation of the solvent effects on the hydrogen bonds of the cyclic peptide dimer, NBO and AIM analysis were performed.

  5. 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.

  6. 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.

  7. A mixed quantum-classical molecular dynamics study of the hydroxyl stretch in methanol/carbon tetrachloride mixtures III: nonequilibrium hydrogen-bond dynamics and infrared pump-probe spectra.

    PubMed

    Kwac, Kijeong; Geva, Eitan

    2013-06-27

    We present a mixed quantum-classical molecular dynamics study of the nonequilibrium hydrogen-bond dynamics following vibrational energy relaxation of the hydroxyl stretch in a 10 mol % methanol/carbon tetrachloride mixture and pure methanol. The ground and first-excited energy levels and wave functions are identified with the eigenvalues and eigenfunctions of the hydroxyl's adiabatic Hamiltonian and as such depend parametrically on the configuration of the remaining, classically treated, degrees of freedom. The dynamics of the classical degrees of freedom are in turn governed by forces obtained by taking the expectation value of the force with respect to the ground or excited vibrational wave functions. Polarizable force fields and nonlinear mapping relations between the hydroxyl transition frequencies and dipole moments and the electric field along the hydroxyl bond are used, which were previously shown to quantitatively reproduce the experimental infrared steady-state absorption spectra and excited state lifetime [Kwac, K.; Geva, E. J. Phys. Chem. B 2011, 115, 9184; 2012, 116, 2856]. The relaxation from the first-excited state to the ground state is treated as a nonadiabatic transition. Within the mixed quantum-classical treatment, relaxation from the excited state to the ground state is accompanied by a momentum-jump in the classical degrees of freedom, which is in turn dictated by the nonadiabatic coupling vector. We find that the momentum jump leads to breaking of hydrogen bonds involving the relaxing hydroxyl, thereby blue-shifting the transition frequency by more than the Stokes shift between the steady-state emission and absorption spectra. The subsequent nonequilibrium relaxation toward equilibrium on the ground state potential energy surface is thereby accompanied by red shifting of the transition frequency. The signature of this nonequilibrium relaxation process on the pump-probe spectrum is analyzed in detail. The calculated pump-probe spectrum is found

  8. Quantum dynamics of the abstraction reaction of H with cyclopropane.

    PubMed

    Shan, Xiao; Clary, David C

    2014-10-30

    The dynamics of the abstraction reaction of H atoms with the cyclopropane molecule is studied using quantum mechanical scattering theory. The quantum scattering calculations are performed in hyperspherical coordinates with a two-dimensional (2D) potential energy surface. The ab initio energy calculations are carried out with CCSD(T)-F12a/cc-pVTZ-F12 level of theory with the geometry and frequency calculations at the MP2/cc-pVTZ level. The contribution to the potential energy surface from the spectator modes is included as the projected zero-point energy correction to the ab initio energy. The 2D surface is fitted with a 29-parameter double Morse potential. An R-matrix propagation scheme is carried out to solve the close-coupled equations. The adiabatic energy barrier and reaction enthalpy are compared with high level computational calculations as well as experimental data. The calculated reaction rate constants shows very good agreement when compared with the experimental data, especially at lower temperature highlighting the importance of quantum tunnelling. The reaction probabilities are also presented and discussed. The special features of performing quantum dynamics calculation on the chemical reaction of a cyclic molecule are discussed.

  9. Quantum dynamical simulations of local field enhancement in metal nanoparticles.

    PubMed

    Negre, Christian F A; Perassi, Eduardo M; Coronado, Eduardo A; Sánchez, Cristián G

    2013-03-27

    Field enhancements (Γ) around small Ag nanoparticles (NPs) are calculated using a quantum dynamical simulation formalism and the results are compared with electrodynamic simulations using the discrete dipole approximation (DDA) in order to address the important issue of the intrinsic atomistic structure of NPs. Quite remarkably, in both quantum and classical approaches the highest values of Γ are located in the same regions around single NPs. However, by introducing a complete atomistic description of the metallic NPs in optical simulations, a different pattern of the Γ distribution is obtained. Knowing the correct pattern of the Γ distribution around NPs is crucial for understanding the spectroscopic features of molecules inside hot spots. The enhancement produced by surface plasmon coupling is studied by using both approaches in NP dimers for different inter-particle distances. The results show that the trend of the variation of Γ versus inter-particle distance is different for classical and quantum simulations. This difference is explained in terms of a charge transfer mechanism that cannot be obtained with classical electrodynamics. Finally, time dependent distribution of the enhancement factor is simulated by introducing a time dependent field perturbation into the Hamiltonian, allowing an assessment of the localized surface plasmon resonance quantum dynamics.

  10. 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.

  11. 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.

  12. 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].

  13. 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.

  14. Geometric reduction of dynamical nonlocality in nanoscale quantum circuits.

    PubMed

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

    2016-01-06

    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.

  15. Geometric reduction of dynamical nonlocality in nanoscale quantum circuits

    PubMed Central

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

    2016-01-01

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

  16. Geometric reduction of dynamical nonlocality in nanoscale quantum circuits

    NASA Astrophysics Data System (ADS)

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

    2016-01-01

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

  17. Quantum simulation of dynamical maps with trapped ions

    NASA Astrophysics Data System (ADS)

    Schindler, P.; Müller, M.; Nigg, D.; Barreiro, J. T.; Martinez, E. A.; Hennrich, M.; Monz, T.; Diehl, S.; Zoller, P.; Blatt, R.

    2013-06-01

    Dynamical maps describe general transformations of the state of a physical system--their iteration interpreted as generating a discrete time evolution. Prime examples include classical nonlinear systems undergoing transitions to chaos. Quantum mechanical counterparts show intriguing phenomena such as dynamical localization on the single-particle level. Here we extend the concept of dynamical maps to a many-particle context, where the time evolution involves both coherent and dissipative elements: we experimentally explore the stroboscopic dynamics of a complex many-body spin model with a universal trapped ion quantum simulator. We generate long-range phase coherence of spin by an iteration of purely dissipative quantum maps and demonstrate the characteristics of competition between combined coherent and dissipative non-equilibrium evolution--the hallmark of a previously unobserved dynamical phase transition. We assess the influence of experimental errors in the quantum simulation and tackle this problem by developing an efficient error detection and reduction toolbox based on quantum feedback.

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

    PubMed

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

    2014-10-10

    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.

  19. 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

  20. Quantum molecular dynamics simulations of dense matter

    SciTech Connect

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

    1997-12-31

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

  1. Protecting conditional quantum gates by robust dynamical decoupling.

    PubMed

    Piltz, Ch; Scharfenberger, B; Khromova, A; Varón, A F; Wunderlich, Ch

    2013-05-17

    Dephasing--phase randomization of a quantum superposition state--is a major obstacle for the realization of high fidelity quantum logic operations. Here, we implement a two-qubit controlled-NOT gate using dynamical decoupling (DD), despite the gate time being more than 1 order of magnitude longer than the intrinsic coherence time of the system. For realizing this universal conditional quantum gate, we have devised a concatenated DD sequence that ensures robustness against imperfections of DD pulses that otherwise may destroy quantum information or interfere with gate dynamics. We compare its performance with three other types of DD sequences. These experiments are carried out using a well-controlled prototype quantum system--trapped atomic ions coupled by an effective spin-spin interaction. The scheme for protecting conditional quantum gates demonstrated here is applicable to other physical systems, such as nitrogen vacancy centers, solid state nuclear magnetic resonance, and circuit quantum electrodynamics.

  2. 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.

  3. 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.

  4. 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.

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

    NASA Astrophysics Data System (ADS)

    Fu, Bina; Zhang, Dong H.

    2015-02-01

    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.

  6. Seven-degree-of-freedom, quantum scattering dynamics study of the H{sub 2}D{sup +}+H{sub 2} reaction

    SciTech Connect

    Wang Dunyou; Xie Zhen; Bowman, Joel M.

    2010-02-28

    A quantum scattering dynamics, time-dependent wavepacket propagation method is applied to study the reaction of H{sub 2}D{sup +}+H{sub 2}{yields}H{sub 3}{sup +}+HD on the Xie-Braams-Bowman potential energy surface. The reduced-dimensional, seven-degree-of-freedom approach is employed in this calculation by fixing one Jacobi and one torsion angle related to H{sub 2}D{sup +} at the lowest saddle point geometry of D{sub 2d} on the potential energy surface. Initial state selected reaction probabilities are presented for various initial rovibrational states. The ground state reaction probability shows no threshold for this reaction, in other words, this reaction can occur without an activation barrier. The vibrational excitation shows that the stretching motion of H{sup +}-HD only has a small effect on the reaction probability; the vibrational excitation of HD in H{sub 2}D{sup +} hinders the reactivity. By contrast, rotational excitation of H{sup +}-HD greatly enhances the reactivity with the reaction probability increased double or triple at high rotational states compared to the ground state. Reactive resonances, seen in all the initial state selected reaction probabilities, are also found in the integral cross section for the ground state of H{sub 2}D{sup +} and H{sub 2}. The thermal rate coefficient is also calculated and is found to be in semiquantitative agreement with experiment; however, quantum scattering approaches including more degrees of freedom, especially including all the angles, are necessary to study this reaction in the future.

  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.

  8. 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.

  9. Quantum dynamics of light-driven chiral molecular motors.

    PubMed

    Yamaki, Masahiro; Nakayama, Shin-ichiro; Hoki, Kunihito; Kono, Hirohiko; Fujimura, Yuichi

    2009-03-21

    The results of theoretical studies on quantum dynamics of light-driven molecular motors with internal rotation are presented. Characteristic features of chiral motors driven by a non-helical, linearly polarized electric field of light are explained on the basis of symmetry argument. The rotational potential of the chiral motor is characterized by a ratchet form. The asymmetric potential determines the directional motion: the rotational direction is toward the gentle slope of the asymmetric potential. This direction is called the intuitive direction. To confirm the unidirectional rotational motion, results of quantum dynamical calculations of randomly-oriented molecular motors are presented. A theoretical design of the smallest light-driven molecular machine is presented. The smallest chiral molecular machine has an optically driven engine and a running propeller on its body. The mechanisms of transmission of driving forces from the engine to the propeller are elucidated by using a quantum dynamical treatment. The results provide a principle for control of optically-driven molecular bevel gears. Temperature effects are discussed using the density operator formalism. An effective method for ultrafast control of rotational motions in any desired direction is presented with the help of a quantum control theory. In this method, visible or UV light pulses are applied to drive the motor via an electronic excited state. A method for driving a large molecular motor consisting of an aromatic hydrocarbon is presented. The molecular motor is operated by interactions between the induced dipole of the molecular motor and the electric field of light pulses. PMID:19290336

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

    NASA Astrophysics Data System (ADS)

    Voityuk, Alexander A.

    2008-03-01

    The electron hole transfer (HT) properties of DNA are substantially affected by thermal fluctuations of the π 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 15ns MD trajectories for several DNA oligomers, we calculate the average coupling squares ⟨V2⟩ 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 1ps 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, ˜0.07eV, 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 0.5eV 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.

  11. 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.

  12. 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 ...

  13. 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.

  14. 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

  15. Comparisons of classical and quantum dynamics for initially localized states

    SciTech Connect

    Davis, M.J.; Heller, E.J.

    1984-05-15

    We compare the dynamics of quantum wave packets with the dynamics of classical trajectory ensembles. The wave packets are Gaussian with expectation values of position and momenta which centers them in phase space. The classical trajectory ensembles are generated directly from the quantum wave packets via the Wigner transform. Quantum and classical dynamics are then compared using several quantum measures and the analogous classical ones derived from the Wigner equivalent formalism. Comparisons are made for several model potentials and it is found that there is generally excellent classical--quantum correspondence except for certain specific cases of tunneling and interference. In general, this correspondence is also very good in regions of phase space where there is classical chaos.

  16. 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.

  17. Quantum and classical dynamics in adiabatic computation

    NASA Astrophysics Data System (ADS)

    Crowley, P. J. D.; Äńurić, T.; Vinci, W.; Warburton, P. A.; Green, A. G.

    2014-10-01

    Adiabatic transport provides a powerful way to manipulate quantum states. By preparing a system in a readily initialized state and then slowly changing its Hamiltonian, one may achieve quantum states that would otherwise be inaccessible. Moreover, a judicious choice of final Hamiltonian whose ground state encodes the solution to a problem allows adiabatic transport to be used for universal quantum computation. However, the dephasing effects of the environment limit the quantum correlations that an open system can support and degrade the power of such adiabatic computation. We quantify this effect by allowing the system to evolve over a restricted set of quantum states, providing a link between physically inspired classical optimization algorithms and quantum adiabatic optimization. This perspective allows us to develop benchmarks to bound the quantum correlations harnessed by an adiabatic computation. We apply these to the D-Wave Vesuvius machine with revealing—though inconclusive—results.

  18. Dynamic quantum tunneling in mesoscopic driven Duffing oscillators.

    PubMed

    Guo, Lingzhen; Zheng, Zhigang; Li, Xin-Qi; Yan, Yijing

    2011-07-01

    We investigate the dynamic quantum tunneling between two attractors of a mesoscopic driven Duffing oscillator. We find that, in addition to inducing a remarkable quantum shift of the bifurcation point, the mesoscopic nature also results in a perfect linear scaling behavior for the tunneling rate with the driving distance to the shifted bifurcation point. PMID:21867149

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

    PubMed

    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.

  20. Quantum fluid dynamics approach for electronic structure calculation: application to the study of ground-state properties of rare gas atoms

    NASA Astrophysics Data System (ADS)

    Roy, Amlan K.; Chu, Shih-I.

    2002-05-01

    We explore the usefulness of a quantum fluid dynamics (QFD) approach for quantitative electronic structure calculations of many-electron systems. By combining QFD and density functional theory, a single time-dependent nonlinear QFD equation can be derived. The equation is further transformed into a diffusion-type form by an imaginary-time evolution method, whose asymptotic solution reaches a global minimum and the many-body ground-state wavefunction. The time-dependent generalized pseudospectral method is extended to solve the diffusion equation in spherical coordinates, allowing optimal and nonuniform spatial discretization and accurate and efficient solution of the diffusion function in space and time. The procedure is applied to the study of electronic energies, densities and other ground-state properties of noble gas atoms (He, Ne, Ar, Kr, Xe). The results are in good agreement with other best available values. The method offers a conceptually appealing and computationally practical procedure for the treatment of many-electron systems beyond the Hartree-Fock level.

  1. 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.

  2. A mixed quantum-classical Liouville study of the population dynamics in a model photo-induced condensed phase electron transfer reaction

    SciTech Connect

    Rekik, Najeh; Freedman, Holly; Hanna, Gabriel; Hsieh, Chang-Yu

    2013-04-14

    We apply two approximate solutions of the quantum-classical Liouville equation (QCLE) in the mapping representation to the simulation of the laser-induced response of a quantum subsystem coupled to a classical environment. These solutions, known as the Poisson Bracket Mapping Equation (PBME) and the Forward-Backward (FB) trajectory solutions, involve simple algorithms in which the dynamics of both the quantum and classical degrees of freedom are described in terms of continuous variables, as opposed to standard surface-hopping solutions in which the classical degrees of freedom hop between potential energy surfaces dictated by the discrete adiabatic state of the quantum subsystem. The validity of these QCLE-based solutions is tested on a non-trivial electron transfer model involving more than two quantum states, a time-dependent Hamiltonian, strong subsystem-bath coupling, and an initial energy shift between the donor and acceptor states that depends on the strength of the subsystem-bath coupling. In particular, we calculate the time-dependent population of the photoexcited donor state in response to an ultrafast, on-resonance pump pulse in a three-state model of an electron transfer complex that is coupled asymmetrically to a bath of harmonic oscillators through the optically dark acceptor state. Within this approach, the three-state electron transfer complex is treated quantum mechanically, while the bath oscillators are treated classically. When compared to the more accurate QCLE-based surface-hopping solution and to the numerically exact quantum results, we find that the PBME solution is not capable of qualitatively capturing the population dynamics, whereas the FB solution is. However, when the subsystem-bath coupling is decreased (which also decreases the initial energy shift between the donor and acceptor states) or the initial shift is removed altogether, both the PBME and FB results agree better with the QCLE-based surface-hopping results. These findings

  3. 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.

  4. 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

  5. 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

  6. 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.

  7. Three studies in quantum criticality

    NASA Astrophysics Data System (ADS)

    Ramazashvili, Revaz

    This thesis has been unified by the general topic of quantum criticality, an area of active current research which draws inspiration from the ongoing experiments on a host of T = 0 transitions of various nature, such as magnetic transitions, metal-insulator and superconductor-insulator transitions, Quantum Hall plateau-to-plateau transitions, and many others. In addition to the experimental motivation, the field is being driven by the internal demands of the theory, as many fundamental questions regarding e.g. the nature of the order parameter or the effects of disorder still remain to be answered. Chapter 1, the Introduction, briefly covers the key theoretical concepts and describes relevant materials. In Chapter 2 of the thesis, it is shown that, for a superconductor with a gap which is odd with respect to reflection in the Fermi surface, it is possible to suppress the transition temperature to zero without violating either the time reversal or the translational invariance. This feature is a qualitative hallmark of such superconductors, distinguishing them from isotropic BCS superconductors as well as from superconductors with anisotropic pairing. The pair propagator is calculated dose to this quantum critical point along with several observable quantities. It is argued that experimental studies of a superconducting quantum critical point in clean materials may provide a diagnostic tool for unusual mechanisms of superconductivity. Chapter 3 of the thesis concentrates on an s-wave superconductor near a quantum critical point driven by pairbreaking disorder. The disorder average of the pair propagator is calculated diagrammatically, and the low-temperature thermodynamic and transport properties are evaluated. It is argued that, in the absence of the effects of glassiness, this description should hold equally well for a strong-coupling superconductor at a quantum critical point. Chapter 4 presents a phenomenological theory of the quantum critical point observed in

  8. 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.

  9. Non-equilibrium quantum phase transition via entanglement decoherence dynamics

    NASA Astrophysics Data System (ADS)

    Lin, Yu-Chen; Yang, Pei-Yun; Zhang, Wei-Min

    2016-10-01

    We investigate the decoherence dynamics of continuous variable entanglement as the system-environment coupling strength varies from the weak-coupling to the strong-coupling regimes. Due to the existence of localized modes in the strong-coupling regime, the system cannot approach equilibrium with its environment, which induces a nonequilibrium quantum phase transition. We analytically solve the entanglement decoherence dynamics for an arbitrary spectral density. The nonequilibrium quantum phase transition is demonstrated as the system-environment coupling strength varies for all the Ohmic-type spectral densities. The 3-D entanglement quantum phase diagram is obtained.

  10. Non-equilibrium quantum phase transition via entanglement decoherence dynamics

    PubMed Central

    Lin, Yu-Chen; Yang, Pei-Yun; Zhang, Wei-Min

    2016-01-01

    We investigate the decoherence dynamics of continuous variable entanglement as the system-environment coupling strength varies from the weak-coupling to the strong-coupling regimes. Due to the existence of localized modes in the strong-coupling regime, the system cannot approach equilibrium with its environment, which induces a nonequilibrium quantum phase transition. We analytically solve the entanglement decoherence dynamics for an arbitrary spectral density. The nonequilibrium quantum phase transition is demonstrated as the system-environment coupling strength varies for all the Ohmic-type spectral densities. The 3-D entanglement quantum phase diagram is obtained. PMID:27713556

  11. 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.

  12. Fisher-Shannon product and quantum revivals in wavepacket dynamics

    NASA Astrophysics Data System (ADS)

    García, T.; de los Santos, F.; Romera, E.

    2014-01-01

    We show the usefulness of the Fisher-Shannon information product in the study of the sequence of collapses and revivals that take place along the time evolution of quantum wavepackets. This fact is illustrated in two models, a quantum bouncer and a graphene quantum ring.

  13. 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.

  14. 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.

  15. Dynamical Lamb effect versus dissipation in superconducting quantum circuits

    NASA Astrophysics Data System (ADS)

    Zhukov, A. A.; Shapiro, D. S.; Pogosov, W. V.; Lozovik, Yu. E.

    2016-06-01

    Superconducting circuits provide a new platform for study of nonstationary cavity QED phenomena. An example of such a phenomenon is the dynamical Lamb effect, which is the parametric excitation of an atom due to nonadiabatic modulation of its Lamb shift. This effect was initially introduced for a natural atom in a varying cavity, while we suggest its realization in a superconducting qubit-cavity system with dynamically tunable coupling. In the present paper, we study the interplay between the dynamical Lamb effect and the energy dissipation, which is unavoidable in realistic systems. We find that despite naive expectations, this interplay can lead to unexpected dynamical regimes. One of the most striking results is that photon generation from vacuum can be strongly enhanced due to qubit relaxation, which opens another channel for such a process. We also show that dissipation in the cavity can increase the qubit excited-state population. Our results can be used for experimental observation and investigation of the dynamical Lamb effect and accompanying quantum effects.

  16. 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.

  17. Nonlinear dynamics and quantum entanglement in optomechanical systems.

    PubMed

    Wang, Guanglei; Huang, Liang; Lai, Ying-Cheng; Grebogi, Celso

    2014-03-21

    To search for and exploit quantum manifestations of classical nonlinear dynamics is one of the most fundamental problems in physics. Using optomechanical systems as a paradigm, we address this problem from the perspective of quantum entanglement. We uncover strong fingerprints in the quantum entanglement of two common types of classical nonlinear dynamical behaviors: periodic oscillations and quasiperiodic motion. There is a transition from the former to the latter as an experimentally adjustable parameter is changed through a critical value. Accompanying this process, except for a small region about the critical value, the degree of quantum entanglement shows a trend of continuous increase. The time evolution of the entanglement measure, e.g., logarithmic negativity, exhibits a strong dependence on the nature of classical nonlinear dynamics, constituting its signature.

  18. Experimental Trapped-ion Quantum Simulation of the Kibble-Zurek dynamics in momentum space.

    PubMed

    Cui, Jin-Ming; Huang, Yun-Feng; Wang, Zhao; Cao, Dong-Yang; Wang, Jian; Lv, Wei-Min; Luo, Le; Del Campo, Adolfo; Han, Yong-Jian; Li, Chuan-Feng; Guo, Guang-Can

    2016-01-01

    The Kibble-Zurek mechanism is the paradigm to account for the nonadiabatic dynamics of a system across a continuous phase transition. Its study in the quantum regime is hindered by the requisite of ground state cooling. We report the experimental quantum simulation of critical dynamics in the transverse-field Ising model by a set of Landau-Zener crossings in pseudo-momentum space, that can be probed with high accuracy using a single trapped ion. We test the Kibble-Zurek mechanism in the quantum regime in the momentum space and find the measured scaling of excitations is in accordance with the theoretical prediction. PMID:27633087

  19. Experimental Trapped-ion Quantum Simulation of the Kibble-Zurek dynamics in momentum space

    NASA Astrophysics Data System (ADS)

    Cui, Jin-Ming; Huang, Yun-Feng; Wang, Zhao; Cao, Dong-Yang; Wang, Jian; Lv, Wei-Min; Luo, Le; Del Campo, Adolfo; Han, Yong-Jian; Li, Chuan-Feng; Guo, Guang-Can

    2016-09-01

    The Kibble-Zurek mechanism is the paradigm to account for the nonadiabatic dynamics of a system across a continuous phase transition. Its study in the quantum regime is hindered by the requisite of ground state cooling. We report the experimental quantum simulation of critical dynamics in the transverse-field Ising model by a set of Landau-Zener crossings in pseudo-momentum space, that can be probed with high accuracy using a single trapped ion. We test the Kibble-Zurek mechanism in the quantum regime in the momentum space and find the measured scaling of excitations is in accordance with the theoretical prediction.

  20. Experimental Trapped-ion Quantum Simulation of the Kibble-Zurek dynamics in momentum space

    PubMed Central

    Cui, Jin-Ming; Huang, Yun-Feng; Wang, Zhao; Cao, Dong-Yang; Wang, Jian; Lv, Wei-Min; Luo, Le; del Campo, Adolfo; Han, Yong-Jian; Li, Chuan-Feng; Guo, Guang-Can

    2016-01-01

    The Kibble-Zurek mechanism is the paradigm to account for the nonadiabatic dynamics of a system across a continuous phase transition. Its study in the quantum regime is hindered by the requisite of ground state cooling. We report the experimental quantum simulation of critical dynamics in the transverse-field Ising model by a set of Landau-Zener crossings in pseudo-momentum space, that can be probed with high accuracy using a single trapped ion. We test the Kibble-Zurek mechanism in the quantum regime in the momentum space and find the measured scaling of excitations is in accordance with the theoretical prediction. PMID:27633087

  1. Computational studies of quantum spin systems

    NASA Astrophysics Data System (ADS)

    Wang, Ling

    Quantum spin models are important for studying the magnetic behavior of strongly correlated electronic insulators. Specifically, the 2D S = 1/2 Heisenberg model closely captures the antiferromagnetic state of CuO2 layers of the high-Tc superconductor parent compounds at half band filling. Introducing competing interactions or disorder can drive quantum phase transitions to other new states. I use the stochastic series expansion (SSE) quantum Monte Carlo (QMC) method and finite-size scaling to study the quantum critical points of two Heisenberg bilayers, each with intra- and inter-plane couplings J and J⊥. Tuning the inter- to intra-layer coupling constant ratio g = J⊥ /J drives a quantum phase transition between the Neel ordered state and a quantum disordered state. I discuss the ground-state finite-size scaling properties of three different quantities and extract the critical value of the coupling ratio gc. The results improve gc by more than an order of magnitude over the previous best estimates. Upon doping with static non-magnetic impurities, (e.g., substituting Cu with Zn), the cuprate layer is driven through a percolation phase transition. While the static properties are described by 2D classical percolation, the dynamical properties are quantum mechanical. I use exact diagonalization to calculate the lowest excitation gap Delta and use SSE to study an upper bound for Delta obtained from sum rules. Scaling the gap distribution with the cluster length L, a dynamic exponent z ≈ 2Df is obtained, where Df is the fractal dimensionality of the percolating cluster. I present several arguments showing that the low-energy excitations are due to weakly coupled effective moments formed owing to local imbalance in sublattice occupation. Many interesting quantum spin models lead to negative signs in the importance weight used in QMC sampling, and thus this method cannot be used. Matrix product states (MPSs) and tensor product states (TPSs) have recently been

  2. 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.

  3. 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

    tomography, which is a necessary 'primitive' for inferring the target quantum state and thereby diagnosing the control performance. Next, the impact of realistic control and system imperfections in continuous-time Markovian feedback strategies for rapid state preparation is analyzed by Combes and Wiseman. A prominent role is played in the special issue by optimal control (OC) approaches, reflecting their central importance for quantum control and QIP. The OC contributions have been divided into two separate sections, depending on whether the target dynamics is modeled as Hamiltonian (section 3) or dissipative (section 4), respectively. The contribution by Beltrani et al deals with `control landscapes', which provide a foundation for analyzing the performance of numerical OC algorithms and their robustness against control errors. Specifically, this paper characterizes geometric properties of the control landscape, relevant to the optimal control of state-to-state transitions. Application of OC theory to the problem of population transfer and coherence enhancement in Λ-systems is studied by Kumar et al, whereas Goerz et al report on the OC-design of a high-fidelity controlled phase-gate in atomic qubits. The robustness of an OC solution is specifically addressed by Negretti et al, along with an approach for identifying easily implementable while still 'close-to-optimal' control pulses. Powerful relaxation-optimized OC schemes (based on so-called opengrape algorithms) for generating unitary target gates in the presence of known dissipation parameters are discussed by Schulte-Herbrüggen et al. Next, Lapert et al report on the problem of time-optimal control of spin-1/2 systems undergoing Bloch relaxation dynamics, highlighting the crucial role played by singular extremals in the control synthesis. Alternative approaches for optimized control of qubits exposed to various decoherence processes are developed by Esher et al and Xue et al, based on a perturbative 'bath

  4. 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

  5. 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.

  6. 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.

  7. 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.

  8. 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.

  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. Reply to the comment on "Quantum trajectory tests of radical-pair quantum dynamics in CIDNP measurements of photosynthetic reaction centers" by G. Jeschke

    NASA Astrophysics Data System (ADS)

    Kominis, I. K.

    2016-03-01

    We recently unraveled a major inconsistency in the traditional description of radical-pair quantum dynamics by studying single-molecule quantum trajectories and comparing their prediction with Haberkorn's master equation. A comment by Jeschke claimed that the inconsistency arises because we did not properly include quantum state projections in the traditional approach. We here show that Jeschke stipulates quantum trajectories involving unphysical quantum states with negative populations. Moreover, the author's Monte Carlo simulation and its agreement with Haberkorn's master equation is a demonstration of an algebraic tautology, establishing the consistency of an unphysical master equation with circularly defined unphysical trajectories.

  11. 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.

  12. Quantum informational model of 3+1 dimensional gravitational dynamics

    NASA Astrophysics Data System (ADS)

    Yepez, Jeffrey

    2010-04-01

    Quantum information theory is undergoing rapid development and recently there has been much progress in mapping out its relationship to low dimensional gravity, primarily through Chern-Simons topological quantum field theory and conformal field theory, with the prime application being topological quantum computation. Less attention has been paid to the relationship of quantum information theory to the long established and well tested theory of gravitational dynamics of 3+1 dimensional spacetime. Here we discuss this question in the weak field approximation of the 4-space metric tensor. The proposed approach considers a quantum algorithmic scheme suitable for simulating physical curved space dynamics that is traditionally described by the well known Einstein-Hilbert action. The quantum algorithmic approach builds upon Einstein's veirbein representation of gravity, which Einstein originally developed back in 1928 in his search for a unified field theory and, moreover, which is presently widely accepted as the preferred theoretical approach for representing dynamical relativistic Dirac fields in curved space. Although the proposed quantum algorithmic scheme is regular-lattice based it nevertheless recovers both the Einstein equation of motion as an effective field theory and invariance of the gravitational gauge field (i.e., the spin connection) with respect to Lorentz transformations as the local symmetry group in the low energy limit.

  13. 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

  14. Quantum-like model of unconscious-conscious dynamics.

    PubMed

    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.

  15. Ab initio centroid molecular dynamics: a fully quantum method for condensed-phase dynamics simulations

    NASA Astrophysics Data System (ADS)

    Pavese, Marc; Berard, Daniel R.; Voth, Gregory A.

    1999-01-01

    A fully quantum molecular dynamics method is presented which combines ab initio Car-Parrinello molecular dynamics with centroid molecular dynamics. The first technique allows the forces on the atoms to be obtained from ab initio electronic structure. The second technique, given the forces on the atoms, allows one to calculate an approximate quantum time evolution for the nuclei. The combination of the two, therefore, represents the first feasible approach to simulating the fully quantum dynamics of a many-body system. An application to excess proton translocation along a model water wire will be presented.

  16. 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.

  17. 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

  18. Electron Spin Dynamics in Semiconductor Quantum Dots

    SciTech Connect

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

    2011-07-15

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

  19. Mode specificity in the H + H2O → H2 + OH reaction: A full-dimensional quantum dynamics study

    NASA Astrophysics Data System (ADS)

    Fu, Bina; Zhang, Dong H.

    2013-05-01

    The initial state-selected time-dependent wave packet approach to an atom-triatom reaction is employed to study the H + H2O → H2 + OH reaction without the centrifugal sudden approximation. The total reaction probabilities and integral cross sections, which are the exact coupled-channel results, are calculated for the H2O reactant initially in the ground and several vibrationally excited states, including bending excited states, first and second stretching excited states, and simultaneous excitations of both bending and stretching modes. The reactivity enhancements from different initial states of the H2O reagent are presented and discussed in detail. The thermal rate constant for the title reaction and the contributions to this coefficient from individual vibrational states of H2O are also obtained and compared with the previous theoretical and experimental data.

  20. Quantum dynamics of a dipolar Fermi gas in free expansion

    NASA Astrophysics Data System (ADS)

    Nishimura, T.; Maruyama, T.

    2010-05-01

    We presented our theoretical study on quantum dynamics of a polarized dipolar Fermi gas in free expansion. The dipole-dipolar interparticle interaction induces axisymmetrical deformation of the expanding gas not only in the spatial space but also in the momentum space, so that, in order to obtain proper results in the time-of-flight method for the dipolar Fermi gas, it is necessary to deal with time-evolution of the deformation. To solve the free expansion problem, we develop the Hartree-Fock and Landau-Vlasov approaches and a new time-evolution ansatz for the quantum dynamics. In conclusion, we obtain exact predictions for the minimal quadrupole deformation of the high-temperature Maxwell-Boltzmann and zero-temperature Thomas-Fermi gases in the week-interaction and small-deformation regime, and also reveal a scaling law associated with the Liouville’s theorem in the long-time behaviors of the MB and TF gases.

  1. 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.

  2. Timescales in Quantum Open Systems: Dynamics of Time Correlation Functions and Stochastic Quantum Trajectory Methods in Non-Markovian Systems

    NASA Astrophysics Data System (ADS)

    Alonso, Daniel; de Vega, Inés

    The dynamics of a system in interaction with another system, the later considered as a reservoir, is studied in many different domains in physics. This approach is useful not only to address fundamental questions like quantum decoherence decoherence and the measurement problem [1] but also to deal with practical and theoretical problems appearing in the emerging fields of nanotechnology nanotechnology [2, 3] and quantum computing quantum computing as well as in systems of ultracold atoms [7]. In many of these cases, the basic approximation is the Markov assumption in which there is a clear separation of the typical timescales associated with the system and the reservoir or environment. This separation of timescales, together with other assumptions like the weak coupling between the system and the reservoir, has been central in the development of several fields, in particular in quantum optics [8, 9]. However, in

  3. Quantum dynamical field theory for nonequilibrium phase transitions in driven open systems

    NASA Astrophysics Data System (ADS)

    Marino, Jamir; Diehl, Sebastian

    2016-08-01

    We develop a quantum dynamical field theory for studying phase transitions in driven open systems coupled to Markovian noise, where nonlinear noise effects and fluctuations beyond semiclassical approximations influence the critical behavior. We systematically compare the diagrammatics, the properties of the renormalization group flow, and the structure of the fixed points of the quantum dynamical field theory and of its semiclassical counterpart, which is employed to characterize dynamical criticality in three-dimensional driven-dissipative condensates. As an application, we perform the Keldysh functional renormalization of a one-dimensional driven open Bose gas, where a tailored diffusion Markov noise realizes an analog of quantum criticality for driven-dissipative condensation. We find that the associated nonequilibrium quantum phase transition does not map into the critical behavior of its three-dimensional classical driven counterpart.

  4. Linear Optics Simulation of Quantum Non-Markovian Dynamics

    PubMed Central

    Chiuri, Andrea; Greganti, Chiara; Mazzola, Laura; Paternostro, Mauro; Mataloni, Paolo

    2012-01-01

    The simulation of open quantum dynamics has recently allowed the direct investigation of the features of system-environment interaction and of their consequences on the evolution of a quantum system. Such interaction threatens the quantum properties of the system, spoiling them and causing the phenomenon of decoherence. Sometimes however a coherent exchange of information takes place between system and environment, memory effects arise and the dynamics of the system becomes non-Markovian. Here we report the experimental realisation of a non-Markovian process where system and environment are coupled through a simulated transverse Ising model. By engineering the evolution in a photonic quantum simulator, we demonstrate the role played by system-environment correlations in the emergence of memory effects. PMID:23236588

  5. Fermi-surface collapse and dynamical scaling near a quantum-critical point.

    PubMed

    Friedemann, Sven; Oeschler, Niels; Wirth, Steffen; Krellner, Cornelius; Geibel, Christoph; Steglich, Frank; Paschen, Silke; Kirchner, Stefan; Si, Qimiao

    2010-08-17

    Quantum criticality arises when a macroscopic phase of matter undergoes a continuous transformation at zero temperature. While the collective fluctuations at quantum-critical points are being increasingly recognized as playing an important role in a wide range of quantum materials, the nature of the underlying quantum-critical excitations remains poorly understood. Here we report in-depth measurements of the Hall effect in the heavy-fermion metal YbRh(2)Si(2), a prototypical system for quantum criticality. We isolate a rapid crossover of the isothermal Hall coefficient clearly connected to the quantum-critical point from a smooth background contribution; the latter exists away from the quantum-critical point and is detectable through our studies only over a wide range of magnetic field. Importantly, the width of the critical crossover is proportional to temperature, which violates the predictions of conventional theory and is instead consistent with an energy over temperature, E/T, scaling of the quantum-critical single-electron fluctuation spectrum. Our results provide evidence that the quantum-dynamical scaling and a critical Kondo breakdown simultaneously operate in the same material. Correspondingly, we infer that macroscopic scale-invariant fluctuations emerge from the microscopic many-body excitations associated with a collapsing Fermi-surface. This insight is expected to be relevant to the unconventional finite-temperature behavior in a broad range of strongly correlated quantum systems.

  6. Dynamical scalability and control of totally connected spin networks across quantum phase transitions

    NASA Astrophysics Data System (ADS)

    Acevedo, Óscar L.; Quiroga, Luis; Rodríguez, Ferney J.; Johnson, Neil F.

    2014-03-01

    Dynamical quantum phase crossings of spin networks have recently received increased attention thanks to their relation to adiabatic quantum computing, and their feasible realizations using ultra-cold atomic and molecular systems with a highly tunable degree of connectivity. Dynamical scaling of spatially distributed systems like Ising models have been widely studied, and successfully related to well-known theories like the Kibble-Zurek mechanism. The case of totally connected networks such as the Dicke Model and Lipkin-Meshkov-Glick Model, however, is known to exhibit a breakdown of these frameworks. Our analysis overcomes the lack of spatial correlation structure by developing a general approach which (i) is valid regardless the connectivity of the system, (ii) goes beyond critical exponents, and (iii) provides a time-resolved picture of dynamical scaling. By treating these models as a method for macroscopic quantum control of their subsystems, we have found microscopic signatures of the dynamical scaling as well as instances of dynamical enhancement of distinctive quantum properties such as entanglement and coherence. Our results yield novel prescriptions for the fields of quantum simulations and quantum control, and deepen our fundamental understanding of phase transitions.

  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).

  8. Gravity-sensitive quantum dynamics in cold atoms.

    PubMed

    Ma, Z-Y; d'Arcy, M B; Gardiner, S A

    2004-10-15

    We subject a falling cloud of cold cesium atoms to periodic kicks from a sinusoidal potential created by a vertical standing wave of laser light. By controllably accelerating the potential, we show quantum accelerator mode dynamics to be highly sensitive to the effective gravitational acceleration when close to specific, resonant values. This quantum sensitivity to a control parameter is reminiscent of that associated with classical chaos and promises techniques for precision measurement.

  9. Correlated Single Quantum Dot Blinking and Interfacial Electron Transfer Dynamics.

    PubMed

    Jin, Shengye; Hsiang, Jung-Cheng; Zhu, Haiming; Song, Nianhui; Dickson, Robert M; Lian, Tianquan

    2010-08-31

    The electron transfer (ET) dynamics from core/multi-shell (CdSe/CdS(3ML)ZnCdS(2ML)ZnS(2ML)) quantum dots (QDs) to adsorbed Fluorescein (F27) molecules have been studied by single particle spectroscopy to probe the relationship between single QD interfacial electron transfer and blinking dynamics. Electron transfer from the QD to F27 and the subsequent recombination were directly observed by ensemble-averaged transient absorption spectroscopy. Single QD-F27 complexes show correlated fluctuation of fluorescence intensity and lifetime, similar to those observed in free QDs. With increasing ET rate (controlled by F27-to-QD ratio), the lifetime of on states decreases and relative contribution of off states increases. It was shown that ET is active for QDs in on states, the excited state lifetime of which reflects the ET rate, whereas in the off state QD excitons decay by Auger relaxation and ET is not a competitive quenching pathway. Thus, the blinking dynamics of single QDs modulate their interfacial ET activity. Furthermore, interfacial ET provides an additional pathway for generating off states, leading to correlated single QD interfacial ET and blinking dynamics in QD-acceptor complexes. Because blinking is a general phenomenon of single QDs, it appears that the correlated interfacial ET and blinking and the resulting intermittent ET activity are general phenomena for single QDs.

  10. 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.

  11. 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.

  12. 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

  13. 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

  14. Quantum dissipation and neural net dynamics.

    PubMed

    Pessa, E; Vitiello, G

    1999-05-01

    Inspired by the dissipative quantum model of brain, we model the states of neural nets in terms of collective modes by the help of the formalism of Quantum Field Theory. We exhibit an explicit neural net model which allows to memorize a sequence of several informations without reciprocal destructive interference, namely we solve the overprinting problem in such a way last registered information does not destroy the ones previously registered. Moreover, the net is able to recall not only the last registered information in the sequence, but also anyone of those previously registered.

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

    SciTech Connect

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

    2014-04-21

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

  17. 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.

  18. 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

  19. State-resolved dynamics study of the H + HS reaction on the 3A' and 3A″ states with time-dependent quantum wave packet method

    NASA Astrophysics Data System (ADS)

    Wu, Hui; Duan, Zhi-Xin; Yin, Shu-Hui; Zhao, Guang-Jiu

    2016-09-01

    The quantum dynamics calculations of the H + HS (v = 0, j = 0) reaction on the 3A' and 3A″ potential energy surfaces (PESs) are performed using the reactant coordinate based time-dependent wave packet method. State-averaged and state-resolved results for both channels of the title reaction are presented in the 0.02-1.0 eV collision energy range and compared with those carried out with quasi-classical trajectory (QCT) method. Total integral cross sections (ICSs) for both channels are in excellent agreement with previous quantum mechanical (QM)-Coriolis coupling results while poorly agree with the QCT ICSs of the exchange channel, particularly near the threshold energy region. The product rotational distributions show that for the abstraction channel, the agreement between our QM and the QCT results improves with increasing collision energy. For the exchange channel, our calculations predict colder rotational distributions as compared to those obtained by QCT calculations. Although the QM total differential cross sections (DCSs) are in qualitatively good agreement with the QCT results, the two sets of the state-to-state DCSs with several peaks exhibit great divergences. The origin of the divergences are traced by analyzing the QM DCS for the H + HS (v = 0, j = 0) → H2 (v' = 0, j' = 0) + S reaction on the 3A″ PES at Ec = 1.0 eV. It is discovered that several groups of J partial waves are involved in the reaction and the shape of the DCS is greatly altered by quantum interferences between them.

  20. 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.

  1. 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.

  2. 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.

  3. 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.

  4. The structure of the hydrated electron. Part 2. A mixed quantum/classical molecular dynamics embedded cluster density functional theory: single-excitation configuration interaction study.

    PubMed

    Shkrob, Ilya A; Glover, William J; Larsen, Ross E; Schwartz, Benjamin J

    2007-06-21

    Adiabatic mixed quantum/classical (MQC) molecular dynamics (MD) simulations were used to generate snapshots of the hydrated electron in liquid water at 300 K. Water cluster anions that include two complete solvation shells centered on the hydrated electron were extracted from the MQC MD simulations and embedded in a roughly 18 Ax18 Ax18 A matrix of fractional point charges designed to represent the rest of the solvent. Density functional theory (DFT) with the Becke-Lee-Yang-Parr functional and single-excitation configuration interaction (CIS) methods were then applied to these embedded clusters. The salient feature of these hybrid DFT(CIS)/MQC MD calculations is significant transfer (approximately 18%) of the excess electron's charge density into the 2p orbitals of oxygen atoms in OH groups forming the solvation cavity. We used the results of these calculations to examine the structure of the singly occupied and the lower unoccupied molecular orbitals, the density of states, the absorption spectra in the visible and ultraviolet, the hyperfine coupling (hfcc) tensors, and the infrared (IR) and Raman spectra of these embedded water cluster anions. The calculated hfcc tensors were used to compute electron paramagnetic resonance (EPR) and electron spin echo envelope modulation (ESEEM) spectra for the hydrated electron that compared favorably to the experimental spectra of trapped electrons in alkaline ice. The calculated vibrational spectra of the hydrated electron are consistent with the red-shifted bending and stretching frequencies observed in resonance Raman experiments. In addition to reproducing the visible/near IR absorption spectrum, the hybrid DFT model also accounts for the hydrated electron's 190-nm absorption band in the ultraviolet. Thus, our study suggests that to explain several important experimentally observed properties of the hydrated electron, many-electron effects must be accounted for: one-electron models that do not allow for mixing of the excess

  5. Quantum-like dynamics of decision-making

    NASA Astrophysics Data System (ADS)

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

    2012-03-01

    In cognitive psychology, some experiments for games were reported, and they demonstrated that real players did not use the “rational strategy” provided by classical game theory and based on the notion of the Nasch equilibrium. This psychological phenomenon was called the disjunction effect. Recently, we proposed a model of decision making which can explain this effect (“irrationality” of players) Asano et al. (2010, 2011) [23,24]. Our model is based on the mathematical formalism of quantum mechanics, because psychological fluctuations inducing the irrationality are formally represented as quantum fluctuations Asano et al. (2011) [55]. In this paper, we reconsider the process of quantum-like decision-making more closely and redefine it as a well-defined quantum dynamics by using the concept of lifting channel, which is an important concept in quantum information theory. We also present numerical simulation for this quantum-like mental dynamics. It is non-Markovian by its nature. Stabilization to the steady state solution (determining subjective probabilities for decision making) is based on the collective effect of mental fluctuations collected in the working memory of a decision maker.

  6. Classical and quantum dynamics of the Faraday lines of force

    SciTech Connect

    Frittelli, S.; Koshti, S.; Newman, E.T.; Rovelli, C. )

    1994-06-15

    We study the vacuum Maxwell theory by expressing the electric field in terms of its Faraday lines of force. This representation allows us to capture the two physical degrees of freedom of the electric field by means of two scalar fields. The corresponding classical canonical theory is constructed in terms of four scalar fields, is fully gauge invariant, has an attractive kinematics, but a rather complicated dynamics. The corresponding quantum theory can be constructed in a well-defined functional representation, which we refer to as the Euler representation. This representation turns out to be related to the loop representation. The resulting quantization scheme is, perhaps, of relevance for non-Abelian theories and for gravity.

  7. 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.

  8. 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.

  9. Eulerian and Newtonian dynamics of quantum particles

    NASA Astrophysics Data System (ADS)

    Rashkovskiy, S. A.

    2013-06-01

    We derive the classical equations of hydrodynamics (the Euler and continuity equations), from which the Schrödinger equation follows as a limit case. It is shown that the statistical ensemble corresponding to a quantum system and described by the Schrödinger equation can be considered an inviscid gas that obeys the ideal gas law with a quickly oscillating sign-alternating temperature. This statistical ensemble performs the complex movements consisting of smooth average movement and fast oscillations. It is shown that the average movements of the statistical ensemble are described by the Schrödinger equation. A model of quantum motion within the limits of classical mechanics that corresponds to the hydrodynamic system considered is suggested.

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

    NASA Astrophysics Data System (ADS)

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

    2016-08-01

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

  11. Linking shape dynamics and loop quantum gravity

    NASA Astrophysics Data System (ADS)

    Smolin, Lee

    2014-08-01

    Shape dynamics is a reformulation of general relativity, locally equivalent to Einstein's theory, in which the refoliation invariance of the older theory is traded for local scale invariance. Shape dynamics is here derived in a formulation related to the Ashtekar variables by beginning with a modification of the Plebanski action. The constraints of shape dynamics and their algebra are reproduced in terms of these new variables.

  12. 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

  13. 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.

  14. Exploring the control landscape for nonlinear quantum dynamics

    NASA Astrophysics Data System (ADS)

    Yan, Julia; Hocker, David; Long, Ruixing; Ho, Tak-San; Rabitz, Herschel

    2014-06-01

    Manipulation of a quantum system can be viewed in the framework of a control landscape defined as the physical objective as a functional of the control. Control landscape analyses have thus far considered linear quantum dynamics. This paper extends the analysis of control landscape topology to nonlinear quantum dynamics with the objective of steering a finite-level quantum system from an initial state to a final target state. The analysis rests on the assumptions that (i) the final state is reachable from the initial state, (ii) the differential mapping from the control to the state is surjective, and (iii) the control resources are unconstrained. Under these assumptions, landscape critical points (i.e., where the slope vanishes) for nonlinear quantum dynamics only appear as the global maximum and minimum; thus, the landscape is free of traps. Moreover, the landscape Hessian (i.e., the second derivative with respect to the control) at the global maximum has finite rank, indicating the presence of a large level set of optimal controls that preserve the value of the maximum. Extensive numerical simulations on finite-level models of the Gross-Pitaevskii equation confirm the trap-free nature of the landscape as well as the Hessian rank analysis, using either an applied electric field or a tunable condensate two-body interaction strength as the control. In addition, the control mechanisms arising in the numerical simulations are qualitatively assessed. These results are a generalization of previous findings for the linear Schrödinger equation, and show promise for successful control in a wide range of nonlinear quantum dynamics applications.

  15. 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.…

  16. 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.

  17. Theoretical method for analyzing quantum dynamics of correlated photons

    SciTech Connect

    Koshino, Kazuki; Nakatani, Masatoshi

    2009-05-15

    We present a theoretical method for the efficient analysis of quantum nonlinear dynamics of correlated photons. Since correlated photons can be regarded as a superposition of uncorrelated photons, semiclassical analysis can be applied to this problem. The proposed method is demonstrated for a V-type three-level atom as a nonlinear optical system.

  18. Theory of dynamic nuclear polarization and feedback in quantum dots

    NASA Astrophysics Data System (ADS)

    Economou, Sophia E.; Barnes, Edwin

    2014-04-01

    An electron confined in a quantum dot interacts with its local nuclear spin environment through the hyperfine contact interaction. This interaction combined with external control and relaxation or measurement of the electron spin allows for the generation of dynamic nuclear polarization. The quantum nature of the nuclear bath, along with the interplay of coherent external fields and incoherent dynamics in these systems renders a wealth of intriguing phenomena seen in recent experiments such as electron Zeeman frequency focusing, hysteresis, and line dragging. We develop in detail a fully quantum, self-consistent theory that can be applied to such experiments and that moreover has predictive power. Our theory uses the operator sum representation formalism in order to incorporate the incoherent dynamics caused by the additional, Markovian bath, which in self-assembled dots is the vacuum field responsible for electron-hole optical recombination. The beauty of this formalism is that it reduces the complexity of the problem by encoding the joint dynamics of the external coherent and incoherent driving in an effective dynamical map that only acts on the electron spin subspace. This, together with the separation of time scales in the problem, allows for a tractable and analytically solvable formalism. The key role of entanglement between the electron spin and the nuclear spins in the formation of dynamic nuclear polarization naturally follows from our solution. We demonstrate the theory in detail for an optical pulsed experiment and present an in-depth discussion and physical explanation of our results.

  19. A quantum reaction dynamics study of the translational, vibrational, and rotational motion effects on the HD +H{sub 3}{sup +} reaction

    SciTech Connect

    Meng Fanbin; Wang Tingting; Wang, Dunyou

    2011-09-21

    Time-dependent, quantum reaction dynamics wavepacket approach is employed to investigate the impacts of the translational, vibrational, and rotational motion on the HD+H{sub 3}{sup +}{yields} H{sub 2}D{sup +}+ H{sub 2} reaction using the Xie-Braams-Bowman potential energy surface [Z. Xie, B. J. Braams, and J. M. Bowman, J. Chem. Phys. 122, 224307 (2005)]. We treat this five atom reaction with a seven-degree-of-freedom model by fixing one Jacobi and one torsion angle related to H{sub 3}{sup +} at the lowest saddle point geometry of the potential energy surface. The initial state selected reaction probabilities show that the rotational excitations of H{sup +}-H{sub 2} greatly enhance the reactivity with the reaction probabilities increased double at high rotational states compared to the ground state. However, the vibrational excitations of H{sub 3}{sup +} hinder the reactivity. The ground state reaction probability shows no reaction threshold for this exoergic reaction, and as the translational energy increases, the reaction probability decreases. Furthermore, reactive resonances and zero point energy play very important roles on the reaction dynamics. The obtained integral cross section has the character of an exoergic reaction without a threshold: it decreases with the translational energy increasing. The calculated thermal rate constants using this seven-degree-of-freedom model are in agreement with a later experiment measurement.

  20. New Dynamical Scaling Universality for Quantum Networks Across Adiabatic Quantum Phase Transitions

    NASA Astrophysics Data System (ADS)

    Acevedo, Oscar L.; Rodriguez, Ferney J.; Quiroga, Luis; Johnson, Neil F.; Rey, Ana M.

    2014-05-01

    We reveal universal dynamical scaling behavior across adiabatic quantum phase transitions in networks ranging from traditional spatial systems (Ising model) to fully connected ones (Dicke and Lipkin-Meshkov-Glick models). Our findings, which lie beyond traditional critical exponent analysis and adiabatic perturbation approximations, are applicable even where excitations have not yet stabilized and, hence, provide a time-resolved understanding of quantum phase transitions encompassing a wide range of adiabatic regimes. We show explicitly that even though two systems may traditionally belong to the same universality class, they can have very different adiabatic evolutions. This implies that more stringent conditions need to be imposed than at present, both for quantum simulations where one system is used to simulate the other and for adiabatic quantum computing schemes.

  1. New Dynamical Scaling Universality for Quantum Networks Across Adiabatic Quantum Phase Transitions

    NASA Astrophysics Data System (ADS)

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

    2014-01-01

    We reveal universal dynamical scaling behavior across adiabatic quantum phase transitions in networks ranging from traditional spatial systems (Ising model) to fully connected ones (Dicke and Lipkin-Meshkov-Glick models). Our findings, which lie beyond traditional critical exponent analysis and adiabatic perturbation approximations, are applicable even where excitations have not yet stabilized and, hence, provide a time-resolved understanding of quantum phase transitions encompassing a wide range of adiabatic regimes. We show explicitly that even though two systems may traditionally belong to the same universality class, they can have very different adiabatic evolutions. This implies that more stringent conditions need to be imposed than at present, both for quantum simulations where one system is used to simulate the other and for adiabatic quantum computing schemes.

  2. Quantum dynamics of a Bose superfluid vortex.

    PubMed

    Thompson, L; Stamp, P C E

    2012-05-01

    We derive a fully quantum-mechanical equation of motion for a vortex in a 2-dimensional Bose superfluid in the temperature regime where the normal fluid density ρ(n)(T) is small. The coupling between the vortex "zero mode" and the quasiparticles has no term linear in the quasiparticle variables--the lowest-order coupling is quadratic. We find that as a function of the dimensionless frequency Ω=ℏΩ/k(B)T, the standard Hall-Vinen-Iordanskii equations are valid when Ω≪1 (the "classical regime"), but elsewhere, the equations of motion become highly retarded, with significant experimental implications when Ω≳1.

  3. Material Phase Causality or a Dynamics-Statistical Interpretation of Quantum Mechanics

    SciTech Connect

    Koprinkov, I. G.

    2010-11-25

    The internal phase dynamics of a quantum system interacting with an electromagnetic field is revealed in details. Theoretical and experimental evidences of a causal relation of the phase of the wave function to the dynamics of the quantum system are presented sistematically for the first time. A dynamics-statistical interpretation of the quantum mechanics is introduced.

  4. A mixed quantum-classical molecular dynamics study of anti-tetrol and syn-tetrol dissolved in liquid chloroform II: infrared emission spectra, vibrational excited-state lifetimes, and nonequilibrium hydrogen-bond dynamics.

    PubMed

    Kwac, Kijeong; Geva, Eitan

    2013-11-21

    The effect of vibrational excitation and relaxation of the hydroxyl stretch on the hydrogen-bond structure and dynamics of stereoselectively synthesized syn-tetrol and anti-tetrol dissolved in deuterated chloroform are investigated via a mixed quantum-classical molecular dynamics simulation. Emphasis is placed on the changes in hydrogen-bond structure upon photoexcitation and the nonequilibrium hydrogen-bond dynamics that follows the subsequent relaxation from the excited to the ground vibrational state. The propensity to form hydrogen bonds is shown to increase upon photoexcitation of the hydroxyl stretch, thereby leading to a sizable red-shift of the infrared emission spectra relative to the corresponding absorption spectra. The vibrational excited state lifetimes are calculated within the framework of Fermi's golden rule and the harmonic-Schofield quantum correction factor, and found to be sensitive reporters of the underlying hydrogen-bond structure. The energy released during the relaxation from the excited to the ground state is shown to break hydrogen bonds involving the relaxing hydroxyl. The spectral signature of this nonequilibrium relaxation process is analyzed in detail.

  5. Shortcuts to adiabaticity in quantum many-body systems: a quantum dynamical microscope

    NASA Astrophysics Data System (ADS)

    Del Campo, Adolfo

    2014-03-01

    The evolution of a quantum system induced by a shortcut to adiabaticity mimics the adiabatic dynamics without the requirement of slow driving. Engineering it involves diagonalizing the instantaneous Hamiltonian of the system and results in the need of auxiliary non-local interactions for matter-waves. Here experimentally realizable driving protocols are found for a large class of single-particle, many-body, and non-linear systems without demanding the spectral properties as an input. The method is applied to the expansion of a trapped ultracold gas which spatially scales up the size of the cloud while conserving the quantum correlations of the initial many-body state. This shortcut to adiabatic expansions acts as a quantum dynamical microscope.

  6. 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.

  7. Dynamic many-body and nonequilibrium effects in a quantum dot microcavity laser

    NASA Astrophysics Data System (ADS)

    Lingnau, Benjamin; Lüdge, Kathy; Schöll, Eckehard; Chow, Weng W.

    2010-04-01

    An interesting aspect of semiconductor quantum dot lasers is their potential for fast dynamical response. Since carrier relaxation is slowed down for discrete energy levels, it is generally agreed that nonequilibrium effects will have strong influence on dynamical behavior in quantum dot lasers. In this paper, we show that, furthermore, many-body effects should be taken into account. The reason is that the interplay of bandgap renormalization, population-hole burning and inhomogeneous broadening is crucial for understanding quantum dot laser dynamics. For example, when operating with a microcavity, the interplay gives rise to modifications of relaxation oscillation behavior that is beyond what can be described by the usual 2-variable rate equation treatment. The theory used in the simulations is based on a semiclassical approach, where the laser field and active medium are described by the Maxwell-semiconductor-Bloch equations. Many-body Coulomb effects are described in the screened Hartree-Fock approximation. Carrier-carrier and carrier-phonon collisions are treated within the effective relaxation rate approximation, with the effective rates estimated from a quantum mechanical approach. Current injection and carrier capture, details of the electronic structure, as well as influences of spectral-hole burning and state-filling in an inhomogeneously broadened quantum dot distribution are taken into account. This theory provides a microscopically consistent description of a quantum dot laser and allows one to perform parametric studies on time scales ranging from subpicosecond to nanoseconds.

  8. 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

  9. 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.

  10. Interacting bosons in a disordered lattice: Dynamical characterization of the quantum phase diagram

    NASA Astrophysics Data System (ADS)

    Buonsante, Pierfrancesco; Pezzè, Luca; Smerzi, Augusto

    2015-03-01

    We study the quantum dynamics of interacting bosons in a three-dimensional disordered lattice. We show that the superfluid current induced by an adiabatic acceleration of the disordered lattice undergoes a dynamical instability signaling the onset of the Bose-glass phase. The dynamical superfluid-Bose-glass phase diagram is found in very good agreement with static superfluid fraction calculation. A different boundary is obtained when the disorder is suddenly quenched in a moving periodic lattice. In this case we do not observe a dynamical instability but rather a depletion of the superfluid density. Our analysis is based on a dynamical Gutzwiller approach which we show to reproduce the quantum Monte Carlo static phase diagram in the strong interaction limit.

  11. 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.

  12. 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.

  13. 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.

  14. Lévy flights and nonlocal quantum dynamics

    SciTech Connect

    Garbaczewski, Piotr; Stephanovich, Vladimir

    2013-07-15

    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.

  15. 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.

  16. 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.

  17. Quantum effects in the dynamics of deeply supercooled water

    DOE PAGES

    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.

  18. Unsolvability of the Halting Problem in Quantum Dynamics

    NASA Astrophysics Data System (ADS)

    Song, Daegene

    2008-07-01

    It is shown that the halting problem cannot be solved consistently in both the Schrödinger and Heisenberg pictures of quantum dynamics. The existence of the halting machine, which is assumed from quantum theory, leads into a contradiction when we consider the case when the observer’s reference frame is the system that is to be evolved in both pictures. We then show that in order to include the evolution of observer’s reference frame in a physically sensible way, the Heisenberg picture with time going backwards yields a correct description.

  19. Prethermalization and universal dynamics in near-integrable quantum systems

    NASA Astrophysics Data System (ADS)

    Langen, Tim; Gasenzer, Thomas; Schmiedmayer, Jörg

    2016-06-01

    We review the recent progress in the understanding of the relaxation of isolated near-integrable quantum many-body systems. Focusing on prethermalization and universal dynamics following a quench, we describe the experiments with ultracold atomic gases that illustrate these phenomena and summarize the essential theoretical concepts employed to interpret them. Our discussion highlights the key topics that link the different approaches to this interdisciplinary field, including the generalized Gibbs ensemble, non-thermal fixed points, critical slowing and universal scaling. Finally, we point to new experimental challenges demonstrating these fundamental features of many-body quantum systems out of equilibrium.

  20. Direct characterization of quantum dynamics with noisy ancilla

    SciTech Connect

    Dumitrescu, Eugene F.; Humble, Travis S.

    2015-11-23

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

  1. Direct characterization of quantum dynamics with noisy ancilla

    DOE PAGES

    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

  2. Dynamic symmetries and quantum nonadiabatic transitions

    DOE PAGES

    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

  3. 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.

  4. Dynamics of quantum tomography in an open system

    NASA Astrophysics Data System (ADS)

    Uchiyama, Chikako

    2015-06-01

    In this study, we provide a way to describe the dynamics of quantum tomography in an open system with a generalized master equation, considering a case where the relevant system under tomographic measurement is influenced by the environment. We apply this to spin tomography because such situations typically occur in μSR (muon spin rotation/relaxation/resonance) experiments where microscopic features of the material are investigated by injecting muons as probes. As a typical example to describe the interaction between muons and a sample material, we use a spin-boson model where the relevant spin interacts with a bosonic environment. We describe the dynamics of a spin tomogram using a time-convolutionless type of generalized master equation that enables us to describe short time scales and/or low-temperature regions. Through numerical evaluation for the case of Ohmic spectral density with an exponential cutoff, a clear interdependency is found between the time evolution of elements of the density operator and a spin tomogram. The formulation in this paper may provide important fundamental information for the analysis of results from, for example, μSR experiments on short time scales and/or in low-temperature regions using spin tomography.

  5. Strong Coulomb Coupling in Relativistic Quantum Constraint Dynamics

    NASA Astrophysics Data System (ADS)

    Bawin, M.; Cugnon, J.; Sazdjian, H.

    We study, in the framework of relativistic quantum constraint dynamics, the bound state problem of two oppositely charged spin 1/2 particles, with masses m1 and m2, in mutual electromagnetic interaction. We search for the critical value of the coupling constant α for which the bound state energy reaches the lower continuum, thus indicating the instability of the heavier particle or of the strongly coupled QED vacuum in the equal mass case. Two different choices of the electromagnetic potential are considered, corresponding to different extensions of the substitution rule into the nonperturbative region of α: (i) the Todorov potential, already introduced in the quasipotential approach and used by Crater and Van Alstine in Constraint Dynamics; (ii) a second potential (potential II), characterized by a regular behavior at short distances. For the Todorov potential we find that for m2>m1 there is always a critical value αc of α, depending on m2/m1, for which instability occurs. In the equal mass case, instability is reached at αc=1/2 with a vanishing value of the cutoff radius, generally needed for this potential at short distances. For potential II, on the other hand, we find that instability occurs only for m2>2.16 m1.

  6. Intensity correlations and dynamical processes in cavity quantum electrodynamics

    NASA Astrophysics Data System (ADS)

    Mielke, Stephen Lawrence

    1998-10-01

    Dynamical processes in a cavity quantum electrodynamical system are studied with two-level atoms in an optical cavity. The initial condition for the dynamics is either an internal or external step. The internal step is caused by the escape of a photon from the system, and the external step by a change in the driving intensity. After either step there is an oscillatory exchange of energy as the system reaches steady state. The frequency of oscillation decreases with increasing input intensity. The experimental results are compared quantitatively to theoretical calculations and to transmission spectroscopy measurements. After the external step, the output intensity oscillates to a value many times larger than the steady state. Response to the internal step is measured by photon correlations. Antibunched light with sub-Poissonian statistics is observed. Antibunched light with super-Poissonian statistics, as well as bunched light with larger correlations for non-zero times are also observed. All three effects are nonclassical. The latter two have not previously been observed, and violate the Schwarz inequality.

  7. Dynamical quantum correlations of Ising models on an arbitrary lattice and their resilience to decoherence

    NASA Astrophysics Data System (ADS)

    Foss-Feig, M.; Hazzard, K. R. A.; Bollinger, J. J.; Rey, A. M.; Clark, C. W.

    2013-11-01

    Ising models, and the physical systems described by them, play a central role in generating entangled states for use in quantum metrology and quantum information. In particular, ultracold atomic gases, trapped ion systems, and Rydberg atoms realize long-ranged Ising models, which even in the absence of a transverse field can give rise to highly non-classical dynamics and long-range quantum correlations. In the first part of this paper, we present a detailed theoretical framework for studying the dynamics of such systems driven (at time t = 0) into arbitrary unentangled non-equilibrium states, thus greatly extending and unifying the work of Foss-Feig et al (2013 Phys. Rev. A 87 042101). Specifically, we derive exact expressions for closed-time-path ordered correlation functions, and use these to study experimentally relevant observables, e.g. Bloch vector and spin-squeezing dynamics. In the second part, these correlation functions are then used to derive closed-form expressions for the dynamics of arbitrary spin-spin correlation functions in the presence of both T1 (spontaneous spin relaxation/excitation) and T2 (dephasing) type decoherence processes. Even though the decoherence is local, our solution reveals that the competition between Ising dynamics and T1 decoherence gives rise to an emergent non-local dephasing effect, thereby drastically amplifying the degradation of quantum correlations. In addition to identifying the mechanism of this deleterious effect, our solution points toward a scheme to eliminate it via measurement-based coherent feedback.

  8. Nonperturbative quantum dynamics of a new inflation model

    SciTech Connect

    Boyanovsky, D.; Cormier, D.; Holman, R.; Kumar, S.P.; de Vega, H.J.

    1998-02-01

    We consider an O(N) model coupled self-consistently to gravity in the semiclassical approximation, where the field is subject to {open_quotes}new inflation{close_quotes} type initial conditions. We study the dynamics self-consistently and non-perturbatively with non-equilibrium field theory methods in the large N limit. We find that spinodal instabilities drive the growth of non-perturbatively large quantum fluctuations which shut off the inflationary growth of the scale factor. We find that a very specific combination of these large fluctuations plus the inflaton zero mode assemble into a new effective field. This new field behaves classically and it is the object which actually rolls down. We show how this reinterpretation saves the standard picture of how metric perturbations are generated during inflation and that the spinodal growth of fluctuations dominates the time dependence of the Bardeen variable for superhorizon modes during inflation. We compute the amplitude and index for the spectrum of scalar density and tensor perturbations and argue that in all models of this type the spinodal instabilities are responsible for a {open_quotes}red{close_quotes} spectrum of primordial scalar density perturbations. A criterion for the validity of these models is provided and contact with the reconstruction program is established validating some of the results within a non-perturbative framework. The decoherence aspects and the quantum to classical transition through inflation are studied in detail by following the full evolution of the density matrix and relating the classicality of cosmological perturbations to that of long-wavelength matter fluctuations. {copyright} {ital 1998} {ital The American Physical Society}

  9. 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.

  10. 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.

  11. 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.

  12. 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

  13. A full-dimensional quantum dynamical study of H2+H2 collisions: coupled-states versus close-coupling formulation.

    PubMed

    Bohr, Alex; Paolini, Stephen; Forrey, Robert C; Balakrishnan, N; Stancil, P C

    2014-02-14

    Collision-induced energy transfer involving H2 molecules plays an important role in many areas of physics. Kinetic models often require a complete set of state-to-state rate coefficients for H2+H2 collisions in order to interpret results from spectroscopic observations or to make quantitative predictions. Recent progress in full-dimensional quantum dynamics using the numerically exact close-coupling (CC) formulation has provided good agreement with existing experimental data for low-lying states of H2 and increased the number of state-to-state cross sections that may be reliably determined over a broad range of energies. Nevertheless, there exist many possible initial states (e.g., states with high rotational excitation) that still remain elusive from a computational standpoint even at relatively low collision energies. In these cases, the coupled-states (CS) approximation offers an alternative full-dimensional formulation. We assess the accuracy of the CS approximation for H2+H2 collisions by comparison with benchmark results obtained using the CC formulation. The results are used to provide insight into the orientation effects of the various internal energy transfer mechanisms. A statistical CS approximation is also investigated and cross sections are reported for transitions which would otherwise be impractical to compute.

  14. Fate of methanol molecule sandwiched between hydrogen-terminated diamond-like carbon films by tribochemical reactions: tight-binding quantum chemical molecular dynamics study.

    PubMed

    Hayashi, Kentaro; Sato, Seiichiro; Bai, Shandan; Higuchi, Yuji; Ozawa, Nobuki; Shimazaki, Tomomi; Adachi, Koshi; Martin, Jean-Michel; Kubo, Momoji

    2012-01-01

    Recently, much attention has been given to diamond-like carbon (DLC) as a solid-state lubricant, because it exhibits high resistance to wear, low friction and low abrasion. Experimentally it is reported that gas environments are very important for improving the tribological characteristics of DLC films. Recently one of the authors in the present paper, J.-M. Martin, experimentally observed that the low friction of DLC films is realized under alcohol environments. In the present paper, we aim to clarify the low-friction mechanism of the DLC films under methanol environments by using our tight-binding quantum chemical molecular dynamics method. We constructed the simulation model in which one methanol molecule is sandwiched between two hydrogen-terminated DLC films. Then, we performed sliding simulations of the DLC films. We observed the chemical reaction of the methanol molecule under sliding conditions. The methanol molecule decomposed and then OH-termination of the DLC was realized and the CH3 species was incorporated into the DLC film. We already reported that the OH-terminated DLC film is very effective to achieve good low-friction properties under high pressure conditions, compared to H-terminated DLC films. Here, we suggest that methanol environments are very effective to realize the OH-termination of DLC films which leads to the good low-friction properties. PMID:23285626

  15. 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.

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

    SciTech Connect

    Oliveira, P.A.; Sanz, L.

    2015-05-15

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

  17. 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.

  18. 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

  19. 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.

  20. 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.

  1. Classical and quantum dynamics of a model for atomic-molecular Bose-Einstein condensates

    SciTech Connect

    Santos, G.; Tonel, A.; Foerster, A.; Links, J.

    2006-02-15

    We study a model for a two-mode atomic-molecular Bose-Einstein condensate. Starting with a classical analysis we determine the phase space fixed points of the system. It is found that bifurcations of the fixed points naturally separate the coupling parameter space into four regions. The different regions give rise to qualitatively different dynamics. We then show that this classification holds true for the quantum dynamics.

  2. Dynamical suppression of telegraph and 1/f noise due to quantum bistable fluctuators

    SciTech Connect

    Falci, G.; D'Arrigo, A.; Mastellone, A.; Paladino, E.

    2004-10-01

    We study dynamical decoupling of a qubit from non-Gaussian quantum noise due to discrete sources, as bistable fluctuators and 1/f noise. We obtain analytic and numerical results for generic operating points. For very large pulse frequency, where dynamic decoupling compensates decoherence, we found universal behavior. At intermediate frequencies noise can be compensated or enhanced, depending on the nature of the fluctuators and on the operating point. Our technique can be applied to a larger class of non-Gaussian environments.

  3. 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

  4. Coupled-Channels Approach for Dissipative Quantum Dynamics in Near-Barrier Collisions

    SciTech Connect

    Diaz-Torres, A.; Hinde, D. J.; Dasgupta, M.; Milburn, G. J.; Tostevin, J. A.

    2009-03-04

    A novel quantum dynamical model based on the dissipative quantum dynamics of open quantum systems is presented. It allows the treatment of both deep-inelastic processes and quantum tunneling (fusion) within a fully quantum mechanical coupled-channels approach. Model calculations show the transition from pure state (coherent) to mixed state (decoherent and dissipative) dynamics during a near-barrier nuclear collision. Energy dissipation, due to irreversible decay of giant-dipole excitations of the interacting nuclei, results in hindrance of quantum tunneling.

  5. Quantum dynamics of a single dislocation

    NASA Astrophysics Data System (ADS)

    de Gennes, Pierre-Gilles

    We discuss the zero temperature motions of an edge dislocation in a quantum solid (e.g., He4). If the dislocation has one kink (equal in length to its Burgers vector b) the kink has a creation energy U and can move along the line with a certain transfer integral t. When t and U are of comparable magnitude, two opposite kinks can form an extended bound state, with a size l. The overall shape of the dislocation in the ground state is then associated with a random walk of persistence length l (along the line) and hop sizes b. We also discuss the motions of kinks under an applied shear stress σ: the glide velocity is proportional to exp(-σ*/σ), where σ* is a characteristic stress, controlled by tunneling processes. Mouvements quantiques d'une dislocation. On analyse le mouvement à température nulle d'une dislocation coin dans un solide quantique (He4). La dislocation peut avoir un cran (d'énergie U) dans son plan de glissement. Le cran peut avancer ou reculer le long de la dislocation par effet tunnel, avec une certaine intégrale de transfert t. Deux crans de signe opposé peuvent former un état lié. En présence d'une contrainte extérieure σ, la ligne doit avancer avec une vitesse ~exp(-σ*/σ) où σ* est une contrainte seuil, contrôlée par l'effet tunnel.

  6. Quantized Hamilton dynamics describes quantum discrete breathers in a simple way

    SciTech Connect

    Igumenshchev, Kirill; Prezhdo, Oleg

    2011-08-15

    We study the localization of energy in a nonlinear coupled system, exhibiting so-called breather modes, using quantized Hamilton dynamics (QHD). Already at the lowest order, which is only twice as complex as classical mechanics, this simple semiclassical method incorporates quantum-mechanical effects. The transition between the localized and delocalized regimes is instantaneous in classical mechanics, while it is gradual due to tunneling in both quantum mechanics and QHD. In contrast to classical mechanics, which predicts an abrupt appearance of breathers, quantum mechanics and QHD show an alternation of localized and delocalized behavior in the transient region. QHD includes zero-point energy that is reflected in a shifted energy asymptote for the localized states, providing another improvement on the classical perspective. By detailed analysis of the distribution and transfer of energy within classical mechanics, QHD, and quantum dynamics, we conclude that QHD is an efficient approach that accounts for moderate quantum effects and can be used to identify quantum breathers in large nonlinear systems.

  7. 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.

  8. Quantum quench dynamics in analytically solvable one-dimensional models

    NASA Astrophysics Data System (ADS)

    Iucci, Anibal; Cazalilla, Miguel A.; Giamarchi, Thierry

    2008-03-01

    In connection with experiments in cold atomic systems, we consider the non-equilibrium dynamics of some analytically solvable one-dimensional systems which undergo a quantum quench. In this quench one or several of the parameters of the Hamiltonian of an interacting quantum system are changed over a very short time scale. In particular, we concentrate on the Luttinger model and the sine-Gordon model in the Luther-Emery point. For the latter, we show that the order parameter and the two-point correlation function relax in the long time limit to the values determined by a generalized Gibbs ensemble first discussed by J. T. Jaynes [Phys. Rev. 106, 620 (1957); 108, 171 (1957)], and recently conjectured by M. Rigol et.al. [Phys. Rev. Lett. 98, 050405 (2007)] to apply to the non-equilibrium dynamics of integrable systems.

  9. Dynamics, synchronization, and quantum phase transitions of two dissipative spins

    SciTech Connect

    Orth, Peter P.; Le Hur, Karyn; Roosen, David; Hofstetter, Walter

    2010-10-01

    We analyze the static and dynamic properties of two Ising-coupled quantum spins embedded in a common bosonic bath as an archetype of dissipative quantum mechanics. First, we elucidate the ground-state phase diagram for an Ohmic and a sub-Ohmic bath using a combination of bosonic numerical renormalization group (NRG), analytical techniques, and intuitive arguments. Second, by employing the time-dependent NRG we investigate the system's rich dynamical behavior arising from the complex interplay between spin-spin and spin-bath interactions. Interestingly, spin oscillations can synchronize due to the proximity of the common non-Markovian bath and the system displays highly entangled steady states for certain nonequilibrium initial preparations. We complement our nonperturbative numerical results by exact analytical solutions when available and provide quantitative limits on the applicability of the perturbative Bloch-Redfield approach at weak coupling.

  10. 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.

  11. 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.

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

    NASA Astrophysics Data System (ADS)

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

    2010-12-01

    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-3 from the quantum atom, where Q denotes the distance between the two walls, whereas it acquires an additional force proportional to Q-2 from the BEC due to the atom-atom interaction in the BEC. These forces can be understood as the matter-wave pressure.

  13. Nonadiabatic Dynamics in Atomistic Environments: Harnessing Quantum-Classical Theory with Generalized Quantum Master Equations.

    PubMed

    Pfalzgraff, William C; Kelly, Aaron; Markland, Thomas E

    2015-12-01

    The development of methods that can efficiently and accurately treat nonadiabatic dynamics in quantum systems coupled to arbitrary atomistic environments remains a significant challenge in problems ranging from exciton transport in photovoltaic materials to electron and proton transfer in catalysis. Here we show that our recently introduced MF-GQME approach, which combines Ehrenfest mean field theory with the generalized quantum master equation framework, is able to yield quantitative accuracy over a wide range of charge-transfer regimes in fully atomistic environments. This is accompanied by computational speed-ups of up to 3 orders of magnitude over a direct application of Ehrenfest theory. This development offers the opportunity to efficiently investigate the atomistic details of nonadiabatic quantum relaxation processes in regimes where obtaining accurate results has previously been elusive.

  14. 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.

  15. Boltzmann-conserving classical dynamics in quantum time-correlation functions: "Matsubara dynamics"

    NASA Astrophysics Data System (ADS)

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

    2015-04-01

    We show that a single change in the derivation of the linearized semiclassical-initial value representation (LSC-IVR or "classical Wigner approximation") results in a classical dynamics which conserves the quantum Boltzmann distribution. We rederive the (standard) LSC-IVR approach by writing the (exact) quantum time-correlation function in terms of the normal modes of a free ring-polymer (i.e., a discrete imaginary-time Feynman path), taking the limit that the number of polymer beads N → ∞, such that the lowest normal-mode frequencies take their "Matsubara" values. The change we propose is to truncate the quantum Liouvillian, not explicitly in powers of ħ2 at ħ0 (which gives back the standard LSC-IVR approximation), but in the normal-mode derivatives corresponding to the lowest Matsubara frequencies. The resulting "Matsubara" dynamics is inherently classical (since all terms O ( ħ 2 ) disappear from the Matsubara Liouvillian in the limit N → ∞) and conserves the quantum Boltzmann distribution because the Matsubara Hamiltonian is symmetric with respect to imaginary-time translation. Numerical tests show that the Matsubara approximation to the quantum time-correlation function converges with respect to the number of modes and gives better agreement than LSC-IVR with the exact quantum result. Matsubara dynamics is too computationally expensive to be applied to complex systems, but its further approximation may lead to practical methods.

  16. Boltzmann-conserving classical dynamics in quantum time-correlation functions: "Matsubara dynamics".

    PubMed

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

    2015-04-01

    We show that a single change in the derivation of the linearized semiclassical-initial value representation (LSC-IVR or "classical Wigner approximation") results in a classical dynamics which conserves the quantum Boltzmann distribution. We rederive the (standard) LSC-IVR approach by writing the (exact) quantum time-correlation function in terms of the normal modes of a free ring-polymer (i.e., a discrete imaginary-time Feynman path), taking the limit that the number of polymer beads N → ∞, such that the lowest normal-mode frequencies take their "Matsubara" values. The change we propose is to truncate the quantum Liouvillian, not explicitly in powers of ħ(2) at ħ(0) (which gives back the standard LSC-IVR approximation), but in the normal-mode derivatives corresponding to the lowest Matsubara frequencies. The resulting "Matsubara" dynamics is inherently classical (since all terms O(ħ(2)) disappear from the Matsubara Liouvillian in the limit N → ∞) and conserves the quantum Boltzmann distribution because the Matsubara Hamiltonian is symmetric with respect to imaginary-time translation. Numerical tests show that the Matsubara approximation to the quantum time-correlation function converges with respect to the number of modes and gives better agreement than LSC-IVR with the exact quantum result. Matsubara dynamics is too computationally expensive to be applied to complex systems, but its further approximation may lead to practical methods. PMID:25854224

  17. 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.

  18. Correlation effects in quantum spin-Hall insulators: a quantum Monte Carlo study.

    PubMed

    Hohenadler, M; Lang, T C; Assaad, F F

    2011-03-11

    We consider the Kane-Mele model supplemented by a Hubbard U term. The phase diagram is mapped out using projective auxiliary field quantum Monte Carlo simulations. The quantum spin liquid of the Hubbard model is robust against weak spin-orbit interaction, and is not adiabatically connected to the spin-Hall insulating state. Beyond a critical value of U>U(c) both states are unstable toward magnetic ordering. In the quantum spin-Hall state we study the spin, charge, and single-particle dynamics of the helical Luttinger liquid by retaining the Hubbard interaction only on a ribbon edge. The Hubbard interaction greatly suppresses charge currents along the edge and promotes edge magnetism but leaves the single-particle signatures of the helical liquid intact.

  19. Dynamical quantum phase transitions in random spin chains

    NASA Astrophysics Data System (ADS)

    Vosk, Ronen; Altman, Ehud

    2014-03-01

    Quantum systems can exhibit a great deal of universality at low temperature due to the structure of ground states and the critical points separating distinct states. On the other hand, quantum time evolution of the same systems involves all energies and it is therefore thought to be much harder, if at all possible, to have sharp transitions in the dynamics. In this paper we show that phase transitions characterized by universal singularities do occur in the time evolution of random spin chains. The sharpness of the transitions and integrity of the phases owes to many-body localization, which prevents thermalization in these systems. Using a renormalization group approach, we solve the time evolution of random Ising spin chains with generic interactions starting from initial states of arbitrary energy. As a function of the Hamiltonian parameters, the system is tuned through a dynamical transition, similar to the ground state critical point, at which the local spin correlations establish true long range temporal order. As in ground state quantum phase transitions, the dynamical transition has unique signatures in the entanglemenent properties of the system.

  20. 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.

  1. 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.

  2. 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.

  3. 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.

  4. 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.

  5. 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.

  6. 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.

  7. Dynamics of quantum turbulence of different spectra.

    PubMed

    Walmsley, Paul; Zmeev, Dmitry; Pakpour, Fatemeh; Golov, Andrei

    2014-03-25

    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 (4)He 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.

  8. 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

  9. Quantum Dynamics of Ultracold Bose Polarons.

    PubMed

    Shchadilova, Yulia E; Schmidt, Richard; Grusdt, Fabian; Demler, Eugene

    2016-09-01

    We analyze the dynamics of Bose polarons in the vicinity of a Feshbach resonance between the impurity and host atoms. We compute the radio-frequency absorption spectra for the case when the initial state of the impurity is noninteracting and the final state is strongly interacting with the host atoms. We compare results of different theoretical approaches including a single excitation expansion, a self-consistent T-matrix method, and a time-dependent coherent state approach. Our analysis reveals sharp spectral features arising from metastable states with several Bogoliubov excitations bound to the impurity atom. This surprising result of the interplay of many-body and few-body Efimov type bound state physics can only be obtained by going beyond the commonly used Fröhlich model and including quasiparticle scattering processes. Close to the resonance we find that strong fluctuations lead to a broad, incoherent absorption spectrum where no quasiparticle peak can be assigned. PMID:27661684

  10. Quantum Dynamics of Ultracold Bose Polarons

    NASA Astrophysics Data System (ADS)

    Shchadilova, Yulia E.; Schmidt, Richard; Grusdt, Fabian; Demler, Eugene

    2016-09-01

    We analyze the dynamics of Bose polarons in the vicinity of a Feshbach resonance between the impurity and host atoms. We compute the radio-frequency absorption spectra for the case when the initial state of the impurity is noninteracting and the final state is strongly interacting with the host atoms. We compare results of different theoretical approaches including a single excitation expansion, a self-consistent T -matrix method, and a time-dependent coherent state approach. Our analysis reveals sharp spectral features arising from metastable states with several Bogoliubov excitations bound to the impurity atom. This surprising result of the interplay of many-body and few-body Efimov type bound state physics can only be obtained by going beyond the commonly used Fröhlich model and including quasiparticle scattering processes. Close to the resonance we find that strong fluctuations lead to a broad, incoherent absorption spectrum where no quasiparticle peak can be assigned.

  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. 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.

  13. Mixed quantum-classical dynamics for charge transport in organics.

    PubMed

    Wang, Linjun; Prezhdo, Oleg V; Beljonne, David

    2015-05-21

    Charge transport plays a crucial role in the working principle of most opto-electronic and energy devices. This is especially true for organic materials where the first theoretical models date back to the 1950s and have continuously evolved ever since. Most of these descriptions rely on perturbation theory to treat small interactions in the Hamiltonian. In particular, applying a perturbative treatment to the electron-phonon and electron-electron coupling results in the band and hopping models, respectively, the signature of which is conveyed by a characteristic temperature dependence of mobility. This perspective describes recent progress of studying charge transport in organics using mixed quantum-classical dynamics techniques, including mean field and surface hopping theories. The studies go beyond the perturbation treatments and represent the processes explicitly in the time-domain, as they occur in real life. The challenges, advantages, and disadvantages of both approaches are systematically discussed. Special focus is dedicated to the temperature dependence of mobility, the role of local and nonlocal electron-phonon couplings, as well as the interplay between electronic and electron-phonon interactions.

  14. Dynamics of charge carrier recombination and capture in laser nanostructures with InGaAsSb/AlGaAsSb quantum wells

    SciTech Connect

    Vinnichenko, Maxim Ya.; Vorobjev, Leonid E.; Firsov, Dmitry A.; Mashko, Marina O.; Sofronov, Anton N.; Shterengas, Leon; Belenky, Gregory

    2013-12-04

    Time dynamics of photoluminescence intensity was studied in InGaAsSb/AlGaAsSb quantum wells with different compositions of the barrier solid solution and with different width of the quantum wells. The time of charge carrier capture in quantum wells, the energy relaxation times, lifetime related to resonant Auger recombination were estimated.

  15. A molecular dynamics and quantum mechanics/molecular mechanics study of the catalytic reductase mechanism of methionine sulfoxide reductase A: formation and reduction of a sulfenic acid.

    PubMed

    Dokainish, Hisham M; Gauld, James W

    2013-03-12

    The catalytic mechanism of MsrA in Mycobacterium tuberculosis, in which S-methionine sulfoxide (Met-O) is reduced to methionine (Met), has been investigated using docking, molecular dynamics (MD) simulations, and ONIOM (quantum mechanics/molecular mechanics) methods. In addition, the roles of specific active site residues, including an aspartyl (Asp87) near the recycling cysteine, tyrosyls (Tyr44 and Tyr92), and glutamyl (Glu52), have been examined, as well as the general effects of the protein and active site on the nature and properties of mechanistic intermediates. The mechanism is initiated by the transfer of a proton from the catalytic cysteine's thiol (Cys13SH) via a bridging water to the R group carboxylate of Glu52. The now anionic sulfur of Cys13 nucleophilically attacks the substrate's sulfur with concomitant transfer of a proton from Glu52 to the sulfoxide oxygen, generating a sulfurane. The active site enhances the proton affinity of the sulfurane oxygen, which can readily accept a proton from the phenolic hydroxyls of Tyr44 or Tyr92 to give a sulfonium cation. Subsequently, Asp87 and the recycling cysteine (Cys154) can facilitate nucleophilic attack of a solvent water at the Cys13S center of the sulfonium to give a sulfenic acid (Cys13SOH) and Met. For the subsequent reduction of Cys13SOH with intramolecular disulfide bond formation, Asp87 can help facilitate nucleophilic attack of Cys154S at the sulfur of Cys13SOH by deprotonating its thiol. This reduction is found likely to occur readily upon suitable positioning of the active site hydrogen bond network and the sulfur centers of both Cys13 and Cys154. The calculated rate-limiting barrier is in good agreement with experiment.

  16. 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.

  17. Current-driven spin dynamics of artificially constructed quantum magnets.

    PubMed

    Khajetoorians, Alexander Ako; Baxevanis, Benjamin; Hübner, Christoph; Schlenk, Tobias; Krause, Stefan; Wehling, Tim Oliver; Lounis, Samir; Lichtenstein, Alexander; Pfannkuche, Daniela; Wiebe, Jens; Wiesendanger, Roland

    2013-01-01

    The future of nanoscale spin-based technologies hinges on a fundamental understanding and dynamic control of atomic-scale magnets. The role of the substrate conduction electrons on the dynamics of supported atomic magnets is still a question of interest lacking experimental insight. We characterized the temperature-dependent dynamical response of artificially constructed magnets, composed of a few exchange-coupled atomic spins adsorbed on a metallic substrate, to spin-polarized currents driven and read out by a magnetic scanning tunneling microscope tip. The dynamics, reflected by two-state spin noise, is quantified by a model that considers the interplay between quantum tunneling and sequential spin transitions driven by electron spin-flip processes and accounts for an observed spin-transfer torque effect.

  18. Structure and dynamics of the uranyl tricarbonate complex in aqueous solution: insights from quantum mechanical charge field molecular dynamics.

    PubMed

    Tirler, Andreas O; Hofer, Thomas S

    2014-11-13

    This investigation presents the characterization of structural and dynamical properties of uranyl tricarbonate in aqueous solution employing an extended hybrid quantum mechanical/molecular mechanical (QM/MM) approach. It is shown that the inclusion of explicit solvent molecules in the quantum chemical treatment is essential to mimic the complex interaction occurring in an aqueous environment. Thus, in contrast to gas phase cluster calculations on a quantum chemical level proposing a 6-fold coordination of the three carbonates, the QMCF MD simulation proposes a 5-fold coordination. An extensive comparison of the simulation results to structural and dynamical data available in the literature was found to be in excellent agreement. Furthermore, this work is the first theoretical study on a quantum chemical level of theory able to observe the conversion of carbonate (CO₃²⁻) to bicarbonate (HCO₃⁻) in the equatorial coordination sphere of the uranyl ion. From a comparison of the free energy ΔG values for the unprotonated educt [UO₂(CO₃)₃]⁴⁻ and the protonated [UO₂(CO₃)₂(HCO₃)]³⁻, it could be concluded that the reaction equilibrium is strongly shifted toward the product state confirming the benignity for the observed protonation reaction. Structural properties and the three-dimensional arrangement of carbonate ligands were analyzed via pair-, three-body, and angular distributions, the dynamical properties were evaluated by hydrogen-bond correlation functions and vibrational power spectra.

  19. 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.

  20. Quantum Dynamics of a d-wave Josephson Junction

    NASA Astrophysics Data System (ADS)

    Bauch, Thilo

    2007-03-01

    Thilo Bauch ^1, Floriana Lombardi ^1, Tobias Lindstr"om ^2, Francesco Tafuri ^3, Giacomo Rotoli ^4, Per Delsing ^1, Tord Claeson ^1 1 Quantum Device Physics Laboratory, Department of Microtechnology and Nanoscience, MC2, Chalmers University of Technology, S-412 96 G"oteborg, Sweden. 2 National Physical Laboratory, Queens Road, Teddington, Middlesex TW11 0LW, UK. 3 Istituto Nazionale per la Fisica della Materia-Dipartimento Ingegneria dell'Informazione, Seconda Universita di Napoli, Aversa (CE), Italy. 4 Dipartimento di Ingegneria Meccanica, Energetica e Gestionale, Universita of L'Aquila, Localita Monteluco, L'Aquila, Italy. We present direct observation of macroscopic quantum properties in an all high critical temperature superconductor d-wave Josephson junction. Although dissipation caused by low energy excitations is expected to strongly suppress quantum effects we demonstrate macroscopic quantum tunneling [1] and energy level quantization [2] in our d-wave Josephson junction. The results clearly indicate that the role of dissipation mechanisms in high temperature superconductors has to be revised, and may also have consequences for a new class of solid state ``quiet'' quantum bit with superior coherence time. We show that the dynamics of the YBCO grain boundary Josephson junctions fabricated on a STO substrate are strongly affected by their environment. As a first approximation we model the environment by the stray capacitance and stray inductance of the junction electrodes. The total system consisting of the junction and stray elements has two degrees of freedom resulting in two characteristic resonance frequencies. Both frequencies have to be considered to describe the quantum mechanical behavior of the Josephson circuit. [1] T. Bauch et al, Phys. Rev. Lett. 94, 087003 (2005). [2] T. Bauch et al, Science 311, 57 (2006).

  1. 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.

  2. 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.

  3. 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

  4. 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.

  5. Out-of-equilibrium evolution of kinetically constrained many-body quantum systems under purely dissipative dynamics.

    PubMed

    Olmos, Beatriz; Lesanovsky, Igor; Garrahan, Juan P

    2014-10-01

    We explore the relaxation dynamics of quantum many-body systems that undergo purely dissipative dynamics through non-classical jump operators that can establish quantum coherence. Our goal is to shed light on the differences in the relaxation dynamics that arise in comparison to systems evolving via classical rate equations. In particular, we focus on a scenario where both quantum and classical dissipative evolution lead to a stationary state with the same values of diagonal or "classical" observables. As a basis for illustrating our ideas we use spin systems whose dynamics becomes correlated and complex due to dynamical constraints, inspired by kinetically constrained models (KCMs) of classical glasses. We show that in the quantum case the relaxation can be orders of magnitude slower than the classical one due to the presence of quantum coherences. Aspects of these idealized quantum KCMs become manifest in a strongly interacting Rydberg gas under electromagnetically induced transparency (EIT) conditions in an appropriate limit. Beyond revealing a link between this Rydberg gas and the rather abstract dissipative KCMs of quantum glassy systems, our study sheds light on the limitations of the use of classical rate equations for capturing the non-equilibrium behavior of this many-body system. PMID:25375478

  6. Dynamic EKG Study

    NASA Technical Reports Server (NTRS)

    Fleck, R. L.

    1970-01-01

    The use of the dynamic EKG study as a part of periodic health examination is considered to be a valuable complement to other forms of stress testing with its ability to detect abnormal heart responses to stress stimuli. It is believed that statistical correlations of dynamic EKG findings with physical examination results contribute greatly to the understanding of cardiac abnormalities.

  7. 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

  8. Simulation of Chemical Isomerization Reaction Dynamics on a NMR Quantum Simulator

    NASA Astrophysics Data System (ADS)

    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.

  9. 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.

  10. Femtosecond quantum control of molecular dynamics in the condensed phase.

    PubMed

    Nuernberger, Patrick; Vogt, Gerhard; Brixner, Tobias; Gerber, Gustav

    2007-05-28

    We review the progress in controlling quantum dynamical processes in the condensed phase with femtosecond laser pulses. Due to its high particle density the condensed phase has both high relevance and appeal for chemical synthesis. Thus, in recent years different methods have been developed to manipulate the dynamics of condensed-phase systems by changing one or multiple laser pulse parameters. Single-parameter control is often achieved by variation of the excitation pulse's wavelength, its linear chirp or its temporal subpulse separation in case of pulse sequences. Multiparameter control schemes are more flexible and provide a much larger parameter space for an optimal solution. This is realized in adaptive femtosecond quantum control, in which the optimal solution is iteratively obtained through the combination of an experimental feedback signal and an automated learning algorithm. Several experiments are presented that illustrate the different control concepts and highlight their broad applicability. These fascinating achievements show the continuous progress on the way towards the control of complex quantum reactions in the condensed phase.

  11. 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.

  12. A seven-degree-of-freedom, time-dependent quantum dynamics study on the energy efficiency in surmounting the central energy barrier of the OH + CH3 → O + CH4 reaction.

    PubMed

    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 + CH3. The calculation shows the OH vibration excitations greatly enhance the reactivity, whereas the vibrational excitations of CH3 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 + CH4 and reverse OH + CH3 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. 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.

  14. 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.

  15. 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.

  16. Localization and glassy dynamics of many-body quantum systems.

    PubMed

    Carleo, Giuseppe; Becca, Federico; Schiró, Marco; Fabrizio, Michele

    2012-01-01

    When classical systems fail to explore their entire configurational space, intriguing macroscopic phenomena like aging and glass formation may emerge. Also closed quanto-mechanical systems may stop wandering freely around the whole Hilbert space, even if they are initially prepared into a macroscopically large combination of eigenstates. Here, we report numerical evidences that the dynamics of strongly interacting lattice bosons driven sufficiently far from equilibrium can be trapped into extremely long-lived inhomogeneous metastable states. The slowing down of incoherent density excitations above a threshold energy, much reminiscent of a dynamical arrest on the verge of a glass transition, is identified as the key feature of this phenomenon. We argue that the resulting long-lived inhomogeneities are responsible for the lack of thermalization observed in large systems. Such a rich phenomenology could be experimentally uncovered upon probing the out-of-equilibrium dynamics of conveniently prepared quantum states of trapped cold atoms which we hereby suggest.

  17. 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

  18. 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.

  19. 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.

  20. Quantum dynamics as an analog of conditional probability

    SciTech Connect

    Leifer, M. S.

    2006-10-15

    Quantum theory can be regarded as a noncommutative generalization of classical probability. From this point of view, one expects quantum dynamics to be analogous to classical conditional probabilities. In this paper, a variant of the well-known isomorphism between completely positive maps and bipartite density operators is derived, which makes this connection much more explicit. This isomorphism is given an operational interpretation in terms of statistical correlations between ensemble preparation procedures and outcomes of measurements. Finally, the isomorphism is applied to elucidate the connection between no-cloning and no-broadcasting theorems and the monogamy of entanglement, and a simplified proof of the no-broadcasting theorem is obtained as a by-product.

  1. Exciton-electron dynamics studied by microwave photoconductivity and photoluminescence in undoped GaAs/Al0.3Ga0.7As quantum wells

    NASA Astrophysics Data System (ADS)

    Kozhevnikov, M.; Ashkinadze, B. M.; Cohen, E.; Ron, Arza; Shtrikman, Hadas

    1999-12-01

    We report on a comparative study of the photoinduced microwave absorption (PMA) (contactless photoconductivity) at 35.6 GHz and the photoluminescence (PL) in undoped GaAs/AlxGa1-xAs quantum wells (QW's) having various well widths (50-200 Å). While the PL and its excitation (PLE) spectra probe the excitonic transitions, the PMA intensity and its excitation (PMAE) spectra provide information on unbound electron-hole generation processes. The PMAE spectra show strong (e1:hh1)1S and (e1:1h1)1S excitonic bands. Since these are bound electron-hole transitions that are observed to give rise to free carrier microwave absorption, exciton dissociation processes are involved. A model is presented that explains these bands in terms of Auger-like exciton dissociation at low temperatures and thermal exciton dissociation at high temperatures. We also discuss the effect of carrier and exciton localization in the spatially fluctuating QW potential.

  2. QCD (Quantum Chromo-Dynamics) with dynamical fermions on the connection machine

    SciTech Connect

    Baillie, C.F.; Brickner, R.G.; Gupta, R.; Johnsson, L. . Concurrent Computation Project; Los Alamos National Lab., NM; Thinking Machines Corp., Cambridge, MA )

    1989-01-01

    We have implemented Quantum Chromo-Dynamics (QCD) on the massively parallel Connection Machine in *Lisp. The code uses dynamical Wilson fermions and the Hybrid Monte Carlo Algorithm (HMCA) to update the lattice. We describe our program and give performance measurements for it. With no tuning or optimization, the code runs at approximately 500 to 1000 MFLOPS on a 64-K Connection Machine, model CM-2, depending on the VP ratio.

  3. Quantum gases. Observation of many-body dynamics in long-range tunneling after a quantum quench.

    PubMed

    Meinert, Florian; Mark, Manfred J; Kirilov, Emil; Lauber, Katharina; Weinmann, Philipp; Gröbner, Michael; Daley, Andrew J; Nägerl, Hanns-Christoph

    2014-06-13

    Quantum tunneling is at the heart of many low-temperature phenomena. In strongly correlated lattice systems, tunneling is responsible for inducing effective interactions, and long-range tunneling substantially alters many-body properties in and out of equilibrium. We observe resonantly enhanced long-range quantum tunneling in one-dimensional Mott-insulating Hubbard chains that are suddenly quenched into a tilted configuration. Higher-order tunneling processes over up to five lattice sites are observed as resonances in the number of doubly occupied sites when the tilt per site is tuned to integer fractions of the Mott gap. This forms a basis for a controlled study of many-body dynamics driven by higher-order tunneling and demonstrates that when some degrees of freedom are frozen out, phenomena that are driven by small-amplitude tunneling terms can still be observed. PMID:24926015

  4. Fast Quantum Molecular Dynamics Simulations of Simple Organic Liquids under Shock Compression

    NASA Astrophysics Data System (ADS)

    Cawkwell, Marc; Niklasson, Anders; Manner, Virginia; McGrane, Shawn; Dattelbaum, Dana

    2013-06-01

    The responses of liquid formic acid, acrylonitrile, and nitromethane to shock compression have been studied using quantum-based molecular dynamics simulations with the self-consistent tight-binding code LATTE. Microcanonical Born-Oppenheimer trajectories with precise energy conservation were computed without relying on an iterative self-consistent field optimization of the electronic degrees of freedom at each time step via the Fast Quantum Mechanical Molecular Dynamics formalism. The input shock pressures required to initiate chemistry in our simulations agree very well with recent laser- and flyer-plate-driven shock compression experiments. On-the-fly analysis of the electronic structure of the liquids over hundreds of picoseconds after dynamic compression revealed that their reactivity is strongly correlated with the temperature and pressure dependence of their HOMO-LUMO gap.

  5. Quantum-fluid-dynamics approach for strong-field processes: Application to the study of multiphoton ionization and high-order harmonic generation of He and Ne atoms in intense laser fields

    NASA Astrophysics Data System (ADS)

    Roy, Amlan K.; Chu, Shih-I.

    2002-04-01

    We explore the feasibility of extending the quantum-fluid dynamics (QFD) approach for quantitative investigation of nonlinear optical processes of many-electron quantum systems in intense laser fields. Through the amalgamation of the QFD and density-functional theory (DFT), a single time-dependent hydrodynamical equation of motion can be derived. This equation has the form of a generalized nonlinear Schrödinger equation (GNLSE) but includes the many-body effects through a local time-dependent exchange-correlation potential. The time-dependent generalized pseudospectral method is extended to the solution of the GNLSE in spherical coordinates, allowing nonuniform spatial discretization and efficient, accurate solution of the hydrodynamical density and wave function in space and time. The procedure is applied to the study of multiphoton ionization (MPI) and high-order harmonic generation (HHG) of He and Ne atoms in intense laser fields. Excellent agreement with other recent self-interaction-free time-dependent DFT calculations is obtained for He, while for Ne, good agreement is achieved. Four different exchange-correlation energy functionals are used in the study with an aim to explore the roles of exchange and correlation on MPI/HHG processes in details. The method offers a conceptually appealing and computationally practical approach for nonperturbative treatment of strong-field processes of many-electron systems beyond the time-dependent Hartree-Fock level.

  6. 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.

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

    NASA Astrophysics Data System (ADS)

    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.

  8. 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

  9. Dynamics of a quantum two-state system in a linearly driven quantum bath

    NASA Astrophysics Data System (ADS)

    Reichert, J.; Nalbach, P.; Thorwart, M.

    2016-09-01

    When an open quantum system is driven by an external time-dependent force, the coupling of the driving to the central system is usually included, whereas the impact of the driving field on the bath is neglected. We investigate the effect of a quantum bath of linearly driven harmonic oscillators on the relaxation dynamics of a quantum two-level system which is not directly driven. In particular, we calculate the frequency-dependent response of the system when the bath is subject to Dirac and Gaussian driving pulses. We show that a time-retarded effective force on the system is induced by the driven bath which depends on the full history of the perturbation and the spectral characteristics of the underlying bath. In particular, when a structured Ohmic bath with a pronounced Lorentzian peak is considered, the dynamical response of the system to a driven bath is qualitatively different than that of the undriven bath. Specifically, additional resonances appear which can be directly associated with a Jaynes-Cummings-like effective energy spectrum.

  10. Multiple-quantum dynamics in NMR: A directed walk through Liouville space

    NASA Astrophysics Data System (ADS)

    Munowitz, Michael; Pines, Alexander; Mehring, Michael

    1987-03-01

    An approach to spin dynamics in systems with many degrees of freedom, based on a recognition of the constraints common to all large systems, is developed and used to study the excitation of multiple-quantum coherence under a nonsecular dipolar Hamiltonian. The exact equation of motion is replaced by a set of coupled rate equations whose exponential solutions reflect the severe damping expected when many closely spaced frequency components are superposed. In this model the evolution of multiple-quantum coherence under any bilinear Hamiltonian is treated as a succession of discrete hops in Liouville space, with each hop taking the system from a K-spin/n-quantum mode to a K'-spin/n'-quantum mode. In particular, for a pure double-quantum Hamiltonian the selection rules are ΔK=±1 and Δn=±2. The rate for each move depends on the number of Liouville states at the origin and destination, and on the total number of spins present. All rates are scaled uniformly by a factor dependent on the properties of the material, such as the dipolar linewidth, but otherwise the behavior predicted is universal for all sufficiently complicated systems. Results derived by this generic approach are compared to existing multiple-quantum data obtained from solids and liquid crystals.

  11. 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

  12. 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

  13. 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

  14. 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

  15. 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.

  16. 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.

  17. Comparison of classical and quantum dynamics for collinear cluster scattering.

    PubMed

    Bäck, Andreas; Marković, Nikola

    2005-04-01

    The collinear dynamics of a cluster of four particles colliding with a fixed particle representing a surface is investigated using a four-dimensional wave packet approach. The properties of the system are chosen to resemble a water cluster interacting with graphite, but a deeper surface-particle potential is also considered causing significant dissociation of the cluster. Having four different product arrangement channels the system is quantum mechanically demanding but still manageable. The dynamical richness makes it a suitable benchmark system for evaluation of classical and quantum/classical schemes. The average energy transferred to the cluster and the three dissociation probabilities are presented as function of the initial state of the cluster. In addition to wave packet data, results obtained using quasiclassical as well as Wigner sampled classical trajectories are presented. The main conclusion is that classical mechanics can describe the dynamics of the system in a very satisfactory way. Including zero-point energy in the classical simulations is particularly important for a good description of dissociation but less important for energy transfer.

  18. 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.

  19. 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.

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

    PubMed

    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.

  1. 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.

  2. 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.

  3. 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.

  4. Competing quantum effects in the dynamics of a flexible water model.

    PubMed

    Habershon, Scott; Markland, Thomas E; Manolopoulos, David E

    2009-07-14

    Numerous studies have identified large quantum mechanical effects in the dynamics of liquid water. In this paper, we suggest that these effects may have been overestimated due to the use of rigid water models and flexible models in which the intramolecular interactions were described using simple harmonic functions. To demonstrate this, we introduce a new simple point charge model for liquid water, q-TIP4P/F, in which the O-H stretches are described by Morse-type functions. We have parametrized this model to give the correct liquid structure, diffusion coefficient, and infrared absorption frequencies in quantum (path integral-based) simulations. The model also reproduces the experimental temperature variation of the liquid density and affords reasonable agreement with the experimental melting temperature of hexagonal ice at atmospheric pressure. By comparing classical and quantum simulations of the liquid, we find that quantum mechanical fluctuations increase the rates of translational diffusion and orientational relaxation in our model by a factor of around 1.15. This effect is much smaller than that observed in all previous simulations of empirical water models, which have found a quantum effect of at least 1.4 regardless of the quantum simulation method or the water model employed. The small quantum effect in our model is a result of two competing phenomena. Intermolecular zero point energy and tunneling effects destabilize the hydrogen-bonding network, leading to a less viscous liquid with a larger diffusion coefficient. However, this is offset by intramolecular zero point motion, which changes the average water monomer geometry resulting in a larger dipole moment, stronger intermolecular interactions, and a slower diffusion. We end by suggesting, on the basis of simulations of other potential energy models, that the small quantum effect we find in the diffusion coefficient is associated with the ability of our model to produce a single broad O-H stretching

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

    NASA Astrophysics Data System (ADS)

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

    2013-01-01

    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 Schrödinger 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.

  6. 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.

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

    PubMed

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

    2015-03-01

    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.

  8. Atomic physics and quantum optics using superconducting circuits: from the Dynamical Casimir effect to Majorana fermions

    NASA Astrophysics Data System (ADS)

    Nori, Franco

    2012-02-01

    This talk will present an overview of some of our recent results on atomic physics and quantum optics using superconducting circuits. Particular emphasis will be given to photons interacting with qubits, interferometry, the Dynamical Casimir effect, and also studying Majorana fermions using superconducting circuits.[4pt] References available online at our web site:[0pt] J.Q. You, Z.D. Wang, W. Zhang, F. Nori, Manipulating and probing Majorana fermions using superconducting circuits, (2011). Arxiv. J.R. Johansson, G. Johansson, C.M. Wilson, F. Nori, Dynamical Casimir effect in a superconducting coplanar waveguide, Phys. Rev. Lett. 103, 147003 (2009). [0pt] J.R. Johansson, G. Johansson, C.M. Wilson, F. Nori, Dynamical Casimir effect in superconducting microwave circuits, Phys. Rev. A 82, 052509 (2010). [0pt] C.M. Wilson, G. Johansson, A. Pourkabirian, J.R. Johansson, T. Duty, F. Nori, P. Delsing, Observation of the Dynamical Casimir Effect in a superconducting circuit. Nature, in press (Nov. 2011). P.D. Nation, J.R. Johansson, M.P. Blencowe, F. Nori, Stimulating uncertainty: Amplifying the quantum vacuum with superconducting circuits, Rev. Mod. Phys., in press (2011). [0pt] J.Q. You, F. Nori, Atomic physics and quantum optics using superconducting circuits, Nature 474, 589 (2011). [0pt] S.N. Shevchenko, S. Ashhab, F. Nori, Landau-Zener-Stuckelberg interferometry, Phys. Reports 492, 1 (2010). [0pt] I. Buluta, S. Ashhab, F. Nori. Natural and artificial atoms for quantum computation, Reports on Progress in Physics 74, 104401 (2011). [0pt] I.Buluta, F. Nori, Quantum Simulators, Science 326, 108 (2009). [0pt] L.F. Wei, K. Maruyama, X.B. Wang, J.Q. You, F. Nori, Testing quantum contextuality with macroscopic superconducting circuits, Phys. Rev. B 81, 174513 (2010). [0pt] J.Q. You, X.-F. Shi, X. Hu, F. Nori, Quantum emulation of a spin system with topologically protected ground states using superconducting quantum circuit, Phys. Rev. A 81, 063823 (2010).

  9. 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"/>

  10. 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.

  11. 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.

  12. Potential barrier mimicking frequent location measurements in quantum Zeno dynamics

    NASA Astrophysics Data System (ADS)

    Porras, Miguel A.; Gonzalo, Isabel; Luis, Alfredo

    2016-04-01

    We show that quantum Zeno dynamics can be mimicked by the isolated evolution of an unobserved system in an effective potential. Monitoring frequently whether a particle remains in a region of space leads to the same wave-packet dynamics as placing the region on top of a potential barrier and letting the particle evolve on its own, without external couplings. We focus on very frequent but not continuous observation so that the particle abandons the initial region with some finite probability. The height of the barrier relative to the surroundings for a high frequency ν of the observations being mimicked is found numerically to be h ν /2 , where h is Planck's constant.

  13. 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.

  14. 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.

  15. 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.

  16. QUANTUM SIMULATION. Localization-delocalization transition in the dynamics of dipolar-coupled nuclear spins.

    PubMed

    Álvarez, Gonzalo A; Suter, Dieter; Kaiser, Robin

    2015-08-21

    Nonequilibrium dynamics of many-body systems are important in many scientific fields. Here, we report the experimental observation of a phase transition of the quantum coherent dynamics of a three-dimensional many-spin system with dipolar interactions. Using nuclear magnetic resonance (NMR) on a solid-state system of spins at room-temperature, we quench the interaction Hamiltonian to drive the evolution of the system. Depending on the quench strength, we then observe either localized or extended dynamics of the system coherence. We extract the critical exponents for the localized cluster size of correlated spins and diffusion coefficient around the phase transition separating the localized from the delocalized dynamical regime. These results show that NMR techniques are well suited to studying the nonequilibrium dynamics of complex many-body systems. PMID:26293957

  17. 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.

  18. 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.

  19. 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.

  20. 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.

  1. Hessian facilitated analysis of optimally controlled quantum dynamics of systems with coupled primary and secondary states.

    PubMed

    Shu, Chuan-Cun; Edwalds, Melanie; Shabani, Alireza; Ho, Tak-San; Rabitz, Herschel

    2015-07-28

    The efficacy of optimal control of quantum dynamics depends on the topology and associated local structure of the underlying control landscape defined as the objective as a function of the control field. A commonly studied control objective involves maximization of the transition probability for steering the quantum system from one state to another state. This paper invokes landscape Hessian analysis performed at an optimal solution to gain insight into the controlled dynamics, where the Hessian is the second-order functional derivative of the control objective with respect to the control field. Specifically, we consider a quantum system composed of coupled primary and secondary subspaces of energy levels with the initial and target states lying in the primary subspace. The primary and secondary subspaces may arise in various scenarios, for example, respectively, as sub-manifolds of ground and excited electronic states of a poly-atomic molecule, with each possessing a set of rotational-vibrational levels. The control field may engage the system through electric dipole transitions that occur either (I) only in the primary subspace, (II) between the two subspaces, or (III) only in the secondary subspace. Important insights about the resultant dynamics in each case are revealed in the structural patterns of the corresponding Hessian. The Fourier spectrum of the Hessian is shown to often be complementary to mechanistic insights provided by the optimal control field and population dynamics.

  2. 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.

  3. Mean-field quantum dynamics for a mixture of Bose-Einstein condensates

    NASA Astrophysics Data System (ADS)

    Michelangeli, Alessandro; Olgiati, Alessandro

    2016-09-01

    We study the effective time evolution of a large quantum system consisting of a mixture of different species of identical bosons in interaction. If the system is initially prepared so as to exhibit condensation in each component, we prove that condensation persists at later times and we show quantitatively that the many-body Schrödinger dynamics is effectively described by a system of coupled cubic non-linear Schrödinger equations, one for each component.

  4. Studies in Quantum Field Theory

    NASA Astrophysics Data System (ADS)

    Bastianelli, Fiorenzo

    We analyze several topics in quantum field theory, mainly motivated by their role in the formulation of string theories. The common theme in what follows is the implementation of symmetries, such as local supersymmetry or BRST symmetry, through an action principle and the analysis of anomalies, the latter describing the breakdown of these symmetries at the quantum level. In the first part of this dissertation, we analyze "chiral bosons", i.e. massless scalar fields in a two -dimensional spacetime propagating in only one of the two light-cone directions. We present a general method for constructing couplings for chiral bosons and give details for the coupling to supergravity. The notion of a two dimensional chiral boson is generalized in d = 4k + 2 spacetime dimensions to that of a self-dual antisymmetric tensor field. We derive the coupling to gravity and compute the gravitational anomalies using the Feynman rules obtained from the action. We find agreement with the important work of Alvarez-Gaume and Witten, who conjectured the relevant Feynman rules. Our result therefore completes and justifies the Alvarez-Gaume-Witten findings. For the case of d = 2 we also show how to use the method of Fujikawa for computing anomalies from the non-invariance of the path integral measure. We obtain the full effective action by integrating the anomaly equation. In the second part we focus on a method for computing the consistent anomalies in the Fujikawa scheme. In a first application, we derive the consistent regulators for the various fields of the quantum action of the spinning string in superspace. These regulators produce the anomalies which satisfy the Wess-Zumino consistency conditions. In a second application, we analyze the anomalous structure of the Green-Schwarz formulation of the heterotic string. We find anomalies which generically do not cancel on an arbitrary world-sheet manifold. This raises questions concerning the possible validity of such a formulation of

  5. 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.

  6. 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.

  7. 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

  8. 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.

  9. 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.

  10. 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

  11. Exciton dynamics in GaAs/(Al,Ga)As core-shell nanowires with shell quantum dots

    NASA Astrophysics Data System (ADS)

    Corfdir, Pierre; Küpers, Hanno; Lewis, Ryan B.; Flissikowski, Timur; Grahn, Holger T.; Geelhaar, Lutz; Brandt, Oliver

    2016-10-01

    We study the dynamics of excitons in GaAs/(Al,Ga)As core-shell nanowires by continuous-wave and time-resolved photoluminescence and photoluminescence excitation spectroscopy. Strong Al segregation in the shell of the nanowires leads to the formation of Ga-rich inclusions acting as quantum dots. At 10 K, intense light emission associated with these shell quantum dots is observed. The average radiative lifetime of excitons confined in the shell quantum dots is 1.7 ns. We show that excitons may tunnel toward adjacent shell quantum dots and nonradiative point defects. We investigate the changes in the dynamics of charge carriers in the shell with increasing temperature, with particular emphasis on the transfer of carriers from the shell to the core of the nanowires. We finally discuss the implications of carrier localization in the (Al,Ga)As shell for fundamental studies and optoelectronic applications based on core-shell III-As nanowires.

  12. Ultrafast electronic dynamics in unipolar n-doped indium gallium arsenide/gallium arsenide self-assembled quantum dots

    NASA Astrophysics Data System (ADS)

    Wu, Zong-Kwei J.

    2006-12-01

    Photodetectors based on intraband infrared absorption in the quantum dots have demonstrated improved performance over its quantum well counterpart by lower dark current, relative temperature insensitivity, and its ability for normal incidence operation. Various scattering processes, including phonon emission/absorption and carrier-carrier scattering, are critical in understanding device operation on the fundamental level. In previous studies, our group has investigated carrier dynamics in both low- and high-density regime. Ultrafast electron-hole scattering and the predicted phonon bottleneck effect in intrinsic quantum dots have been observed. Further examination on electron dynamics in unipolar structures is presented in this thesis. We used n-doped quantum dot in mid-infrared photodetector device structure to study the electron dynamics in unipolar structure. Differential transmission spectroscopy with mid-infrared intraband pump and optical interband probe was implemented to measure the electron dynamics directly without creating extra electron-hole pair, Electron relaxation after excitation was measured under various density and temperature conditions. Rapid capture into quantum dot within ˜ 10 ps was observed due to Auger-type electron-electron scattering. Intradot relaxation from the quantum dot excited state to the ground state was also observed on the time scale of 100 ps. With highly doped electron density in the structure, the inter-sublevel relaxation is dominated by Auger-type electron-electron scattering and the phonon bottleneck effect is circumvented. Nanosecond-scale recovery in larger-sized quantum dots was observed, not intrinsic to electron dynamics but due to band-bending and built-in voltage drift. An ensemble Monte Carlo simulation was also established to model the dynamics in quantum dots and in goad agreement with the experimental results. We presented a comprehensive picture of electron dynamics in the unipolar quantum dot structure

  13. 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

  14. 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

  15. 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.

  16. 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.

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

    SciTech Connect

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

    2015-01-19

    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.

  18. 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.)

  19. 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.

  20. 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.

  1. 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

  2. Six-dimensional and seven-dimensional quantum dynamics study of the OH + CH4 → H2O + CH3 reaction

    NASA Astrophysics Data System (ADS)

    Song, Hongwei; Lee, Soo-Ying; Yang, Minghui; Lu, Yunpeng

    2013-10-01

    The reaction dynamics of hydroxyl radical with methane has been investigated using time-dependent wave packet approach within reduced six- and seven-dimensional models. Initial state-selected total reaction probabilities and integral cross sections for the hydrogen abstraction reaction have been computed on the empirical potential energy surface developed by Espinosa-García et al. [J. Chem. Phys. 112, 5731 (2000)]. Excitations of the CH stretching mode and/or the CH3 umbrella mode enhance the reaction. They are, however, both less efficient than translational energy in promoting the reaction, at least at low collision energies. Also, we studied the accuracy of two approximations: centrifugal sudden (CS) and J-shifting (JS), in the calculations of the integral cross sections by a comparison to coupled-channel (CC) calculations. The integral cross sections obtained indicated that the CS approximation works well over the whole energy range studied, and the JS approximation gives accurate cross sections at low collision energies, while noticeably overestimates them at relatively high collision energies. In addition, the OH radical acts as a good spectator as it has a negligible effect on the reaction.

  3. 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.

  4. 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

  5. Quantum versus classical dynamics in a driven barrier: The role of kinematic effects.

    PubMed

    Papachristou, P K; Katifori, E; Diakonos, F K; Constantoudis, V; Mavrommatis, E

    2012-09-01

    We study the dynamics of the classical and quantum mechanical scattering of a wave packet from an oscillating barrier. Our main focus is on the dependence of the transmission coefficient on the initial energy of the wave packet for a wide range of oscillation frequencies. The behavior of the quantum transmission coefficient is affected by tunneling phenomena, resonances, and kinematic effects emanating from the time dependence of the potential. We show that when kinematic effects dominate (mainly in intermediate frequencies), classical mechanics provides very good approximation of quantum results. In that frequency region, the classical and quantum transmission coefficients are in optimal agreement. Moreover, the transmission threshold (i.e., the energy above which the transmission coefficient becomes larger than a specific small threshold value) is found to exhibit a minimum. We also consider the form of the transmitted wave packet and we find that for low values of the frequency the incoming classical and quantum wave packet can be split into a train of well-separated coherent pulses, a phenomenon that admits purely classical kinematic interpretation.

  6. Simulating quantum interference in spontaneous decay near plasmonic nanostructures: Population dynamics

    SciTech Connect

    Evangelou, Sofia; Yannopapas, Vassilios; Paspalakis, Emmanuel

    2011-05-15

    It has been recently shown that the placement of a three-level V-type quantum emitter in the proximity of metallic nanostructures can create dynamics similar to that of quantum interference in spontaneous emission. Here we continue this work and present results on the population dynamics of a three-level V-type quantum emitter for various initial conditions in the presence of a two-dimensional array of metal-coated dielectric nanospheres.

  7. 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.

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

    NASA Astrophysics Data System (ADS)

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

    2016-06-01

    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.

  9. 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

  10. 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.

  11. 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.

  12. Automatic generation of active coordinates for quantum dynamics calculations: Application to the dynamics of benzene photochemistry

    SciTech Connect

    Lasorne, Benjamin; Sicilia, Fabrizio; Bearpark, Michael J.; Robb, Michael A.; Worth, Graham A.; Blancafort, Lluis

    2008-03-28

    A new practical method to generate a subspace of active coordinates for quantum dynamics calculations is presented. These reduced coordinates are obtained as the normal modes of an analytical quadratic representation of the energy difference between excited and ground states within the complete active space self-consistent field method. At the Franck-Condon point, the largest negative eigenvalues of this Hessian correspond to the photoactive modes: those that reduce the energy difference and lead to the conical intersection; eigenvalues close to 0 correspond to bath modes, while modes with large positive eigenvalues are photoinactive vibrations, which increase the energy difference. The efficacy of quantum dynamics run in the subspace of the photoactive modes is illustrated with the photochemistry of benzene, where theoretical simulations are designed to assist optimal control experiments.

  13. Multi-triplet bound states and finite-temperature dynamics in highly frustrated quantum spin ladders

    NASA Astrophysics Data System (ADS)

    Honecker, Andreas; Mila, Frédéric; Normand, B.

    2016-09-01

    Low-dimensional quantum magnets at finite temperatures present a complex interplay of quantum and thermal fluctuation effects in a restricted phase space. While some information about dynamical response functions is available from theoretical studies of the one-triplet dispersion in unfrustrated chains and ladders, little is known about the finite-temperature dynamics of frustrated systems. Experimentally, inelastic neutron scattering studies of the highly frustrated two-dimensional material SrCu2(BO3)2 show an almost complete destruction of the one-triplet excitation band at a temperature only 1/3 of its gap energy, accompanied by strong scattering intensities for apparent multi-triplet excitations. We investigate these questions in the frustrated spin ladder and present numerical results from exact diagonalization for the dynamical structure factor as a function of temperature. We find anomalously rapid transfer of spectral weight out of the one-triplet band and into both broad and sharp spectral features at a wide range of energies, including below the zero-temperature gap of this excitation. These features are multi-triplet bound states, which develop particularly strongly near the quantum phase transition, fall to particularly low energies there, and persist all the way to infinite temperature. Our results offer valuable insight into the physics of finite-temperature spectral functions in SrCu2(BO3)2 and many other highly frustrated spin systems.

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

    NASA Astrophysics Data System (ADS)

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

    2015-07-01

    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.

  15. 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.

  16. 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

  17. Theory of quantum gravity beyond Einstein and space-time dynamics with quantum inflation

    NASA Astrophysics Data System (ADS)

    Wu, Yue-Liang

    2015-10-01

    large. We show a mechanism for quantum inflation caused by the quantum loop contributions. The Gravifield behaves as a Goldstone-like field that transmutes the local spinnic gauge symmetry into the global Lorentz symmetry, which makes the spinnic gauge field becomes a hidden gauge field. As a consequence, the bosonic gravitational interactions can be described by the Goldstone-like Gravimetric field and space-time gauge field. The Einstein theory of general relativity is expected to be an effective low energy theory. Two types of gravity equation are resulted, one is the extension to Einstein’s equation of general relativity, and the other is a new type of gravitational equation that characterizes the spinnon dynamics.

  18. 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...

  19. 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].

  20. Quantum dynamics of a crossed cavity EIT system

    NASA Astrophysics Data System (ADS)

    Jordaan, Bertus; Nguyen, Phuong; Cheung, Carl; Ianzano, Chris; Kupchak, Connor; Figueroa, Eden

    2015-05-01

    While much experimental progress has been made towards achieving quantum devices operating with single qubits, the development of light-matter nodes in which deterministic two-qubit gates can be realized still remains an elusive goal. This is due to the difficulty to create strong photon-photon interactions. A possible solution to this challenge is the experimental implementation of multiple cavity modes strongly coupled to the same atomic ensemble. In this work we investigate the combined effects of cavity quantum electrodynamics (CQED) and electromagnetically induced transparency (EIT) in a doubly coupled light-matter system. We have simulated EIT-based N- and M-type atomic schemes in which few-photon level probe and signal fields are both strongly coupled to an atomic ensemble. The dynamics of the system is obtained numerically by solving the Lindblad master equation for the atom-cavities density operator. We will also show our experimental progress towards the implementation of this system using a rubidium ensemble simultaneously coupled to two optical cavities. US-Navy Office of Naval Research, N00141410801. National Science Foundation, PHY-1404398.

  1. Quantum constraint dynamics for two spinless particles under vector interaction

    NASA Astrophysics Data System (ADS)

    Crater, Horace W.; van Alstine, Peter

    1984-12-01

    Using Dirac's constraint mechanics we derive two-body Klein-Gordon equations for two spinless particles under mutual vector interaction. We construct generalized mass-shell constraints which incorporate the gauge structure of this interaction for the constituent particles. The resultant direct-interaction formalism does more than just dress static potentials with relativistic two-body kinematics. It includes dynamical recoil effects in the potential characteristic of those that appear in field theories. We demonstrate this classically by showing its canonical equivalence in the slow-motion, weak-potential domain (the semirelativistic approximation) to the Darwin Hamiltonian. We also show this quantum mechanically by demonstrating its equivalence (for weak potentials) to Todorov's homogeneous quasipotential equation (which in turn leads to the standard Breit results for perturbative QED). Not only is our one-body Schrödinger-type equation local and covariant, but also it leads to forms of interaction that make nonperturbative quantum-mechanical sense at short distances. Thus this constraint approach is ideally suited for use in phenomenological applications where a perturbative treatment may be inadequate (with no need for extra smoothing parameters or finite particle size).

  2. Vibrational Dynamics of Biological Molecules: Multi-quantum Contributions

    PubMed Central

    Leu, Bogdan M.; Timothy Sage, J.; Zgierski, Marek Z.; Wyllie, Graeme R. A.; Ellison, Mary K.; Robert Scheidt, W.; Sturhahn, Wolfgang; Ercan Alp, E.; Durbin, Stephen M.

    2006-01-01

    High-resolution X-ray measurements near a nuclear resonance reveal the complete vibrational spectrum of the probe nucleus. Because of this, nuclear resonance vibrational spectroscopy (NRVS) is a uniquely quantitative probe of the vibrational dynamics of reactive iron sites in proteins and other complex molecules. Our measurements of vibrational fundamentals have revealed both frequencies and amplitudes of 57Fe vibrations in proteins and model compounds. Information on the direction of Fe motion has also been obtained from measurements on oriented single crystals, and provides an essential test of normal mode predictions. Here, we report the observation of weaker two-quantum vibrational excitations (overtones and combinations) for compounds that mimic the active site of heme proteins. The predicted intensities depend strongly on the direction of Fe motion. We compare the observed features with predictions based on the observed fundamentals, using information on the direction of Fe motion obtained either from DFT predictions or from single crystal measurements. Two-quantum excitations may become a useful tool to identify the directions of the Fe oscillations when single crystals are not available. PMID:16894397

  3. Dynamical recurrence and the quantum control of coupled oscillators.

    PubMed

    Genoni, Marco G; Serafini, Alessio; Kim, M S; Burgarth, Daniel

    2012-04-13

    Controllability--the possibility of performing any target dynamics by applying a set of available operations--is a fundamental requirement for the practical use of any physical system. For finite-dimensional systems, such as spin systems, precise criteria to establish controllability, such as the so-called rank criterion, are well known. However, most physical systems require a description in terms of an infinite-dimensional Hilbert space whose controllability properties are poorly understood. Here, we investigate infinite-dimensional bosonic quantum systems--encompassing quantum light, ensembles of bosonic atoms, motional degrees of freedom of ions, and nanomechanical oscillators--governed by quadratic Hamiltonians (such that their evolution is analogous to coupled harmonic oscillators). After having highlighted the intimate connection between controllability and recurrence in the Hilbert space, we prove that, for coupled oscillators, a simple extra condition has to be fulfilled to extend the rank criterion to infinite-dimensional quadratic systems. Further, we present a useful application of our finding, by proving indirect controllability of a chain of harmonic oscillators.

  4. 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.

  5. 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.

  6. 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.

  7. Quantum walks and wavepacket dynamics on a lattice with twisted photons.

    PubMed

    Cardano, Filippo; Massa, Francesco; Qassim, Hammam; Karimi, Ebrahim; Slussarenko, Sergei; Paparo, Domenico; de Lisio, Corrado; Sciarrino, Fabio; Santamato, Enrico; Boyd, Robert W; Marrucci, Lorenzo

    2015-03-01

    The "quantum walk" has emerged recently as a paradigmatic process for the dynamic simulation of complex quantum systems, entanglement production and quantum computation. Hitherto, photonic implementations of quantum walks have mainly been based on multipath interferometric schemes in real space. We report the experimental realization of a discrete quantum walk taking place in the orbital angular momentum space of light, both for a single photon and for two simultaneous photons. In contrast to previous implementations, the whole process develops in a single light beam, with no need of interferometers; it requires optical resources scaling linearly with the number of steps; and it allows flexible control of input and output superposition states. Exploiting the latter property, we explored the system band structure in momentum space and the associated spin-orbit topological features by simulating the quantum dynamics of Gaussian wavepackets. Our demonstration introduces a novel versatile photonic platform for quantum simulations. PMID:26601157

  8. 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

  9. 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.

  10. 1D Josephson quantum interference grids: diffraction patterns and dynamics

    NASA Astrophysics Data System (ADS)

    Lucci, M.; Badoni, D.; Corato, V.; Merlo, V.; Ottaviani, I.; Salina, G.; Cirillo, M.; Ustinov, A. V.; Winkler, D.

    2016-02-01

    We investigate the magnetic response of transmission lines with embedded Josephson junctions and thus generating a 1D underdamped array. The measured multi-junction interference patterns are compared with the theoretical predictions for Josephson supercurrent modulations when an external magnetic field couples both to the inter-junction loops and to the junctions themselves. The results provide a striking example of the analogy between Josephson phase modulation and 1D optical diffraction grid. The Fiske resonances in the current-voltage characteristics with voltage spacing {Φ0}≤ft(\\frac{{\\bar{c}}}{2L}\\right) , where L is the total physical length of the array, {Φ0} the magnetic flux quantum and \\bar{c} the speed of light in the transmission line, demonstrate that the discrete line supports stable dynamic patterns generated by the ac Josephson effect interacting with the cavity modes of the line.

  11. 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.

  12. Classical and quantum particle dynamics in univariate background fields

    NASA Astrophysics Data System (ADS)

    Heinzl, T.; Ilderton, A.; King, B.

    2016-09-01

    We investigate deviations from the plane wave model in the interaction of charged particles with strong electromagnetic fields. A general result is that integrability of the dynamics is lost when going from lightlike to timelike or spacelike field dependence. For a special scenario in the classical regime we show how the radiation spectrum in the spacelike (undulator) case becomes well-approximated by the plane wave model in the high-energy limit, despite the two systems being Lorentz inequivalent. In the quantum problem, there is no analogue of the WKB-exact Volkov solution. Nevertheless, WKB and uniform-WKB approaches give good approximations in all cases considered. Other approaches that reduce the underlying differential equations from second to first order are found to miss the correct physics for situations corresponding to barrier transmission and wide-angle scattering.

  13. 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.

  14. Dynamical signatures of molecular symmetries in nonequilibrium quantum transport

    PubMed Central

    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

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

    PubMed

    Thingna, Juzar; Manzano, Daniel; Cao, Jianshu

    2016-06-17

    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.

  16. Exact Quantum Dynamics Calculations Using Phase Space Wavelets

    NASA Astrophysics Data System (ADS)

    Halverson, Thomas; Poirier, Bill

    2013-06-01

    In a series of earlier papers, the authors introduced the first exact quantum dynamics method that defeats the exponential scaling of CPU effort with system dimensionality. The method used a ``weylet'' basis set (orthogonalized Weyl-Heisenberg wavelets), combined with a phase space truncation scheme first proposed by M. Davis and E. Heller. Here, we use a related, but much simpler, wavelet basis consisting of momentum-symmetrized phase space Gaussians. Despite being non-orthogonal, symmetrized Gaussians exhibit collective locality, allowing for effective phase space truncation and the defeat of exponential scaling. A ``universal'' and remarkably simple code has been written, which is dimensionally independent, and which also exploits massively parallel algorithms. The codes have been used to calculate the vibrational spectra of several molecules of varying dimensionality.

  17. Quantum fluctuations and dynamic clustering of fluctuating Cooper pairs.

    SciTech Connect

    Glatz, A.; Varlamov, A. A.; Vinokur, V. M.

    2011-05-01

    We derive the complete expression for the fluctuation conductivity in two-dimensional superconductors as a function of the temperature and the magnetic field in the whole fluctuation region above the upper critical field H{sub c2}(T). Focusing on the vicinity of the quantum phase transition near zero temperature, we propose that as the magnetic field approaches the line near H{sub c2}(0) from above, a peculiar dynamic state consisting of clusters of coherently rotating fluctuation Cooper pairs forms and estimate the characteristic size and lifetime of such clusters. We find the zero-temperature magnetic-field dependence of the transverse magnetoconductivity above H{sub c2}(0) in layered superconductors.

  18. 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.

  19. Quantum Theory as a Critical Regime of Language Dynamics

    NASA Astrophysics Data System (ADS)

    Grinbaum, Alexei

    2015-10-01

    Some mathematical theories in physics justify their explanatory superiority over earlier formalisms by the clarity of their postulates. In particular, axiomatic reconstructions drive home the importance of the composition rule and the continuity assumption as two pillars of quantum theory. Our approach sits on these pillars and combines new mathematics with a testable prediction. If the observer is defined by a limit on string complexity, information dynamics leads to an emergent continuous model in the critical regime. Restricting it to a family of binary codes describing `bipartite systems,' we find strong evidence of an upper bound on bipartite correlations equal to 2.82537. This is measurably different from the Tsirelson bound. The Hilbert space formalism emerges from this mathematical investigation as an effective description of a fundamental discrete theory in the critical regime.

  20. Dynamics of quantum correlation between separated nitrogen-vacancy centers embedded in plasmonic waveguide.

    PubMed

    Yang, Wan-li; An, Jun-Hong; Zhang, Cheng-jie; Chen, Chang-yong; Oh, C H

    2015-01-01

    We investigate the dynamics of quantum correlation between two separated nitrogen vacancy centers (NVCs) placed near a one-dimensional plasmonic waveguide. As a common medium of the radiation field of NVCs propagating, the plasmonic waveguide can dynamically induce quantum correlation between the two NVCs. It is interesting to find that such dynamically induced quantum correlation can be preserved in the long-time steady state by locally applying individual driving on the two NVCs. In particular, we also show that a large degree of quantum correlation can be established by this scheme even when the distance between the NVCs is much larger than their operating wavelength. This feature may open new perspectives for devising active decoherence-immune solid-state optical devices and long-distance NVC-based quantum networks in the context of plasmonic quantum electrodynamics. PMID:26493045