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Sample records for quantum dynamical studies

  1. Theoretical studies of quantum dynamics

    NASA Astrophysics Data System (ADS)

    Sim, Eunji

    1997-12-01

    Quantum mechanical methods have been developed for the study of dynamical processes in polyatomic systems and condensed matter. First, we developed an exact scheme for wavefunction propagation with a few degrees of freedom based on time-dependent discrete variable representations (TD-DVR) of the evolution operator. The TD-DVR evolves under appropriate reference Hamiltonians and leads to an efficient scheme for studying intramolecular or collision dynamics, allowing significant reduction of grid size and large time steps while requiring numerical effort that scales almost linearly with the total number of grid points. The method is readily applicable to systems described by time-dependent Hamiltonians. The filtered propagator functional (FPF) method, based on Feynman's path integral formulation of time-dependent quantum mechanics, has been introduced to propagate the reduced density matrix of a one-dimensional quantum mechanical system coupled to a harmonic dissipative environment. An adiabatic reference is employed to obtain accurate propagators and the harmonic bath is replaced by an influence functional which is discretized by optimal discrete variable representations. A functional of statistically important path segments selected by a Monte Carlo procedure is propagated forward in time via multiplication with a propagator functional which included finite-length nonlocal interaction arising from the dissipative bath. High efficiency and dramatic reduction of the required storage are achieved with the aid of sorting and filtering criteria, allowing iterative evaluation of the path integral over long time periods even for processes involving long-memory kernels characteristic of low-frequency solvents. Using the FPF method, we have carried out accurate path integral simulations of the primary charge separation in bacterial photosynthesis. The process is modeled in terms of three coupled electronic states corresponding to the photoexcited special pair, the reduced accessory bacteriochlorophyll and the reduced bacteriopheophytin of the L branch which interact with a dissipative medium of protein and solvent degrees of freedom. We found that a free energy of the reduced bacteriochlorophyll state about 400 cm-1 lower than that of the excited special pair, which is associated with a two-step electron transfer mechanism, yields state populations in agreement with experimental results on wild-type and modified reaction centers including the observed temperature dependence. The results are found to be rather stable with respect to reasonable changes of the medium spectral density and the specifics of the nonequilibrium configuration of the photoexcited donor state.

  2. The study of classical dynamical systems using quantum theory

    NASA Astrophysics Data System (ADS)

    Bogdanov, Yu. I.; Bogdanova, N. A.

    2014-12-01

    We have developed a method for complementing an arbitrary classical dynamical system to a quantum system using the Lorenz and Rössler systems as examples. The Schrödinger equation for the corresponding quantum statistical ensemble is described in terms of the Hamilton-Jacobi formalism. We consider both the original dynamical system in the coordinate space and the conjugate dynamical system corresponding to the momentum space. Such simultaneous consideration of mutually complementary coordinate and momentum frameworks provides a deeper understanding of the nature of chaotic behavior in dynamical systems. We have shown that the new formalism provides a significant simplification of the Lyapunov exponents calculations. From the point of view of quantum optics, the Lorenz and Rössler systems correspond to three modes of a quantized electromagnetic field in a medium with cubic nonlinearity. From the computational point of view, the new formalism provides a basis for the analysis of complex dynamical systems using quantum computers.

  3. 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.

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

    SciTech Connect

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

    1990-12-01

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

  5. Nuclear magnetometry studies of spin dynamics in quantum Hall systems

    NASA Astrophysics Data System (ADS)

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

    2014-12-01

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

  6. Finite Quantum Dynamics

    NASA Astrophysics Data System (ADS)

    Finkelstein, David Ritz; Shiri-Garakani, Mohsen

    2011-06-01

    We decontract the quantum harmonic oscillator dynamics to obtain a covariant finite quantum dynamics in quantum time. The usual central ("superselection") time results from a condensation of events. Dynamics results from an entanglement of the oscillator quantum variables with the quantum time variable. Unitarity necessarily fails, slightly for middle times but grossly near the beginning and end of time. Time and energy interconvert during space-time meltdown, at a rate governed by a regulant like the Planck power.

  7. Quantum molecular dynamics study of warm dense iron.

    PubMed

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

    2014-02-01

    The equation of state, the self-diffusion coefficient and viscosity of fluid iron in the warm dense regime at densities from 12.5 to 25.0 g/cm(3), and temperatures from 0.5 to 15.0 eV have been calculated via quantum molecular dynamics simulations. The principal Hugoniot is in good agreement with nuclear explosive experiments up to ? 50 Mbar but predicts lower pressures compared with high intensity laser results. The self-diffusion coefficient and viscosity have been simulated and have been compared with the one-component plasma model. The Stokes-Einstein relationship, defined by connections between the viscosity and the self-diffusion coefficient, has been determined and has been found to be fairly well described by classical predictions. PMID:25353580

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

    SciTech Connect

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

    1995-11-16

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

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

    SciTech Connect

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

    2005-07-15

    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.

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

    NASA Astrophysics Data System (ADS)

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

    2013-07-01

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

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

    SciTech Connect

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

    2013-07-07

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

  12. Time-Resolved Studies of Gain Dynamics in Quantum Cascade Laser

    NASA Astrophysics Data System (ADS)

    Choi, Hyunyong; Wu, Zong-Kwei; Norris, Theodore B.; Gresch, Tobias; Giovannini, Marcella; Faist, Jérôme; Diehl, Laurent; Capasso, Federico

    2007-04-01

    Time-resolved mid-infrared pump-probe measurements in an operating quantum cascade laser below and above threshold reveal gain recovery dynamics to be driven by transport through the quantum cascade structure with two components: relaxation within a stage on a sub-picosecond scale and transport between stages on a picosecond scale. The fast recovery corresponds to resonant tunneling from the injector ground state into the upper lasing state, and is found to be incoherent due to strong dephasing via intraband electron-electron scattering. The slower component corresponds to miniband superlattice transport. Both components have been studied as a function of bias and temperature.

  13. Dynamic quantum secret sharing

    NASA Astrophysics Data System (ADS)

    Hsu, Jung-Lun; Chong, Song-Kong; Hwang, Tzonelih; Tsai, Chia-Wei

    2013-01-01

    Based on the entanglement swapping of EPR pairs, a dynamic quantum secret sharing (QSS) scheme is proposed. The scheme has the following dynamic properties. Without modifying the secret shares of old agents, (1) an agent can join or leave the QSS; (2) two QSSs ( m parties in the first QSS and n parties in the second QSS) can be integrated into an ( m + n)-party QSS. Compared with the existing QSS schemes, the proposed dynamic QSS is more flexible in practical applications.

  14. 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).

  15. Response of solid Ne upon photoexcitation of a NO impurity: a quantum dynamics study.

    PubMed

    Uranga-Piña, Ll; Meier, C; Rubayo-Soneira, J

    2011-10-28

    The ultrafast geometrical rearrangement dynamics of NO doped cryogenic Ne matrices after femtosecond laser pulse excitation is studied using a quantum dynamical approach based on a multi-dimensional shell model, with the shell radii being the dynamical variables. The Ne-NO interaction being only weakly anisotropic allows the model to account for the main dynamical features of the rare gas solid. Employing quantum wave packet propagation within the time dependent Hartree approximation, both, the static deformation of the solid due to the impurity and the dynamical response after femtosecond excitation, are analysed. The photoinduced dynamics of the surrounding rare gas atoms is found to be a complex high-dimensional process. The approach allows to consider realistic time-dependent femtosecond pulses and the effect of the pulse duration is clearly shown. Finally, using the pulse parameters of previous experiments, pump-probe signals are calculated and found to be in good agreement with experimental results, allowing for a clear analysis of the ultrafast mechanism of the energy transfer into the solid. PMID:22047249

  16. 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.

  17. Quantum dynamics in the highly discrete, commensurate Frenkel Kontorova model: a path-integral molecular dynamics study.

    PubMed

    Krajewski, Florian R; Müser, Martin H

    2005-03-22

    The commensurate Frenkel Kontorova (FK) model is studied using path-integral molecular dynamics (PIMD). We focus on the highly discrete case, in which the embedding potential has a much greater maximum curvature than the harmonic potential connecting two particles in the FK chain. When efficient sampling methods are used, the dynamical interpretation of adiabatic PIMD appears to represent quite accurately the true time correlation functions of this highly correlated many-body system. We have found that the discrete, quantum FK model shows different behavior than its continuum version. The spectral density does not show the characteristic omega-2Theta(omega-omegac) cusp of the continuum solution in the pinned phase (m>m(c)). We also identify a dynamical quantum hysteresis in addition to the regular classical hysteresis when an external force is applied to the FK chain. In the unpinned phase (m

  18. Quantum dynamics in the highly discrete, commensurate Frenkel Kontorova model: A path-integral molecular dynamics study

    NASA Astrophysics Data System (ADS)

    Krajewski, Florian R.; Müser, Martin H.

    2005-03-01

    The commensurate Frenkel Kontorova (FK) model is studied using path-integral molecular dynamics (PIMD). We focus on the highly discrete case, in which the embedding potential has a much greater maximum curvature than the harmonic potential connecting two particles in the FK chain. When efficient sampling methods are used, the dynamical interpretation of adiabatic PIMD appears to represent quite accurately the true time correlation functions of this highly correlated many-body system. We have found that the discrete, quantum FK model shows different behavior than its continuum version. The spectral density does not show the characteristic ?-2?(?-?c) cusp of the continuum solution in the pinned phase (m>mc). We also identify a dynamical quantum hysteresis in addition to the regular classical hysteresis when an external force is applied to the FK chain. In the unpinned phase (m?mc), we find a linear response damping coefficient which is finite and only weakly dependent on temperature T at small values of T.

  19. 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.

  20. 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.

  1. Quantum Dynamics in Biological Systems

    NASA Astrophysics Data System (ADS)

    Shim, Sangwoo

    In the first part of this dissertation, recent efforts to understand quantum mechanical effects in biological systems are discussed. Especially, long-lived quantum coherences observed during the electronic energy transfer process in the Fenna-Matthews-Olson complex at physiological condition are studied extensively using theories of open quantum systems. In addition to the usual master equation based approaches, the effect of the protein structure is investigated in atomistic detail through the combined application of quantum chemistry and molecular dynamics simulations. To evaluate the thermalized reduced density matrix, a path-integral Monte Carlo method with a novel importance sampling approach is developed for excitons coupled to an arbitrary phonon bath at a finite temperature. In the second part of the thesis, simulations of molecular systems and applications to vibrational spectra are discussed. First, the quantum dynamics of a molecule is simulated by combining semiclassical initial value representation and density funcitonal theory with analytic derivatives. A computationally-tractable approximation to the sum-of-states formalism of Raman spectra is subsequently discussed.

  2. The hydration properties of Gd(III) and Tb(III): An ab initio quantum mechanical molecular dynamics study

    NASA Astrophysics Data System (ADS)

    Canaval, Lorenz R.; Passler, Peter P.; Rode, Bernd M.

    2015-04-01

    The quantum mechanical charge-field molecular dynamics (QMCF-MD) simulation method was employed to study the hydration properties of gadolinium(III) and terbium(III). Slight differences of the solvation shells' structural and dynamical properties were discovered. While the Lnsbnd O radial distribution functions are in excellent agreement with recent experiments, average coordination numbers of 8.5 (Gd) and 8.4 (Tb) were found. Vivid ligand exchange dynamics along with rapid intrashell rearrangements were observed, underlined by mean residence times in the picosecond range, which is characteristic for trivalent lanthanoides according to quantum mechanical simulations. Vibrational analysis yielded ion-water force constants below 100 N m-1.

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

    NASA Astrophysics Data System (ADS)

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

    2014-04-01

    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.

  4. 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.

  5. Lindblad dynamics of a quantum spherical spin

    NASA Astrophysics Data System (ADS)

    Wald, Sascha; Henkel, Malte

    2016-03-01

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

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

    PubMed

    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(??(?)) state, in agreement with previous studies. Excitation at 217.0 nm prepares the previously neglected B1(?3py) Rydberg state, followed by prompt internal conversion to the A2(??(?)) state. In contrast with the photoinduced dynamics of pyrrole, the lifetime of the wavepacket in the A2(??(?)) 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(??(?)) state, facilitating wavepacket motion around the potential barrier in the N-CH3 dissociation coordinate. PMID:26747808

  7. 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(???) state, in agreement with previous studies. Excitation at 217.0 nm prepares the previously neglected B1(?3py) Rydberg state, followed by prompt internal conversion to the A2(???) state. In contrast with the photoinduced dynamics of pyrrole, the lifetime of the wavepacket in the A2(???) 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(???) state, facilitating wavepacket motion around the potential barrier in the N-CH3 dissociation coordinate.

  8. Zeno dynamics in quantum open systems.

    PubMed

    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

  9. Zeno dynamics in quantum open systems

    NASA Astrophysics Data System (ADS)

    Zhang, Yu-Ran; Fan, Heng

    2015-06-01

    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.

  10. 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

  11. 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.

  12. Quantum dynamics in the partial Wigner picture

    NASA Astrophysics Data System (ADS)

    Beck, Geoffrey M.; Sergi, Alessandro

    2013-10-01

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

  13. 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.

  14. 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.

  15. Ultrafast optical studies of coherent spin dynamics in magnetic quantum structures

    NASA Astrophysics Data System (ADS)

    Crooker, Scott A.

    Using femtosecond lasers and ultrafast optical techniques, we have investigated the time-evolution of the spins of electrons, holes, and excitons which are optically injected into magnetic semiconductor quantum wells. Here, the spins of the mobile electronic carriers can directly couple to the spins of the local magnetic moments (Mn2+) present in the quantum structure, leading to new channels for spin relaxation, decoherence, and angular momentum transfer. Timescales, strengths, and physical manifestations of these dynamic spin-spin interactions are measured in real-time with femtosecond resolution using a method of ultrafast Faraday rotation. Model systems in which to study the interaction of electronic spins with embedded local moments are realized in a new class of 'digital' magnetic heterostructures: II-VI ZnSe/ZnCdSe single quantum wells containing discrete mono- and submonolayer planes of MnSe. Strong coupling between excitons and local moments is observed, resulting in large effective exciton g-factors (g ~ 500) and enhanced Faraday rotation. The fractional planes of magnetic material can be considered nearly ideal 2-D spin distributions, and the statistics of Mn spin clustering in the 2D planes is studied through photoluminescence Zeeman shifts in high magnetic fields (30T). In longitudinal applied magnetic fields (Faraday geometry), the monotonic exciton spin relaxation is rapid (<5ps) and found to depend solely on the magnitude of the exciton Zeeman splitting, regardless of the particular digital magnetic environment. No longlived spin-dependent imprint on the magnetic sublattice is measured. By contrast, in transverse magnetic fields the electron spins are found to precess at THz frequencies, enabling measurement of the electron spin decoherence time separate from the spin relaxation of the holes. Furthermore, the data indicate that the embedded Mn2+ sublattice undergoes an ultrafast coherent rotation about the transient exchange field of the spin polarized holes. The perturbed Mn2+ spin ensemble subsequently undergoes a measurable free-induction decay, permitting all-optical time-domain electron paramagnetic resonance studies of fractional-monolayer magnetic planes.

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

    PubMed

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

    2014-10-23

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

  17. 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.

  18. 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.

  19. 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.

  20. Dynamical quantum depletion in polariton condensates

    NASA Astrophysics Data System (ADS)

    Koghee, Selma; Wouters, Michiel

    2015-11-01

    We present a theoretical study of the quantum depletion of microcavity polaritons that are excited with a resonant laser pulse. The dynamics of the quantum fluctuations are interpreted in the context of quantum quenches in general and in terms of the dynamical Casimir effect in particular. We compute the time evolution of the first- and second-order correlation functions of the polariton condensate. Our theoretical modeling is based on the truncated Wigner approximation for interacting Bose gases. For homogeneous systems, analytical results are obtained in the linearized Bogoliubov approximation. Inhomogeneous systems are studied numerically by Monte Carlo simulations.

  1. Potential energy surface and quantum dynamics study of rovibrational states for HO(3) (X (2)A'').

    PubMed

    Braams, Bastiaan J; Yu, Hua-Gen

    2008-06-01

    An analytic potential energy surface has been constructed by fitting to about 28 thousand energy points for the electronic ground-state (X (2)A'') of HO(3). The energy points are calculated using a hybrid density functional HCTH and a large basis set aug-cc-pVTZ, i.e., a HCTH/aug-cc-pVTZ density functional theory (DFT) method. The DFT calculations show that the trans-HO(3) isomer is the global minimum with a potential well depth of 9.94 kcal mol(-1) with respect to the OH + O(2) asymptote. The equilibrium geometry of the cis-HO(3) conformer is located 1.08 kcal mol(-1) above that of the trans-HO(3) one with an isomerization barrier of 2.41 kcal mol(-1) from trans- to cis-HO(3). By using this surface, a rigorous quantum dynamics (QD) study has been carried out for computing the rovibrational energy levels of HO(3). The calculated results determine a dissociation energy of 6.15 kcal mol(-1), which is in excellent agreement with the experimental value of Lester et al. [J. Phys. Chem. A, 2007, 111, 4727.]. PMID:18688380

  2. Quantum molecular dynamics study on the structures and dc conductivity of warm dense silane.

    PubMed

    Sun, Huayang; Kang, Dongdong; Dai, Jiayu; Zeng, Jiaolong; Yuan, Jianmin

    2014-02-01

    The ionic and electronic structures of warm dense silane at the densities of 1.795, 2.260, 3.382, and 3.844 g/cm(3) have been studied with temperatures from 1000 K to 3 eV using quantum molecular dynamics simulations. At all densities, the structures are melted above 1000 K. The matter states are characterized as polymeric from 1000 to 4000 K and become dense plasma states with further increasing temperature to 1 eV. At two lower densities of 1.795 and 2.260 g/cm(3), silane first dissociates and then becomes the polymeric state via a chain state from the initial crystalline structure. At higher densities, however, no dissociation stage was found. These findings can help us understand how the warm dense matter forms. A rise is found for the direct current electric conductivity at T ? 1000 K, indicating the nonmetal-to-metal transition. The conductivity decreases slightly with the increase of temperature, which is due to the more disordered structures at higher temperatures. PMID:25353443

  3. 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

  4. Quantum regression theorem and non-Markovianity of quantum dynamics

    NASA Astrophysics Data System (ADS)

    Guarnieri, Giacomo; Smirne, Andrea; Vacchini, Bassano

    2014-08-01

    We explore the connection between two recently introduced notions of non-Markovian quantum dynamics and the validity of the so-called quantum regression theorem. While non-Markovianity of a quantum dynamics has been defined looking at the behavior in time of the statistical operator, which determines the evolution of mean values, the quantum regression theorem makes statements about the behavior of system correlation functions of order two and higher. The comparison relies on an estimate of the validity of the quantum regression hypothesis, which can be obtained exactly evaluating two-point correlation functions. To this aim we consider a qubit undergoing dephasing due to interaction with a bosonic bath, comparing the exact evaluation of the non-Markovianity measures with the violation of the quantum regression theorem for a class of spectral densities. We further study a photonic dephasing model, recently exploited for the experimental measurement of non-Markovianity. It appears that while a non-Markovian dynamics according to either definition brings with itself violation of the regression hypothesis, even Markovian dynamics can lead to a failure of the regression relation.

  5. The molecular dissociation of formaldehyde at medium photoexcitation energies: A quantum chemistry and direct quantum dynamics study

    SciTech Connect

    Araujo, Marta; Magalhaes, Alexandre L.; Lasorne, Benjamin; Worth, Graham A.; Bearpark, Michael J.; Robb, Michael A.

    2009-10-14

    The mechanisms of radiationless decay involved in the photodissociation of formaldehyde into H{sub 2} and CO have been investigated using complete active space self-consistent field (CASSCF) calculations and direct dynamics variational multiconfiguration Gaussian (DD-vMCG) quantum dynamics in the S{sub 1}, T{sub 1}, and S{sub 0} states. A commonly accepted scheme involves Fermi Golden Rule internal conversion from S{sub 1} followed by dissociation of vibrationally hot H{sub 2}CO in S{sub 0}. We recently proposed a novel mechanism [M. Araujo et al., J. Phys. Chem. A 112, 7489 (2008)] whereby internal conversion and dissociation take place in concert through a seam of conical intersection between S{sub 1} and S{sub 0} after the system has passed through an S{sub 1} transition barrier. The relevance of this mechanism depends on the efficiency of tunneling in S{sub 1}. At lower energy, an alternative scheme to internal conversion involves intersystem crossing via T{sub 1} to regenerate the reactant before the S{sub 0} barrier to dissociation. We propose here a previously unidentified mechanism leading directly to H{sub 2} and CO products via T{sub 1}. This channel opens at medium energies, near or above the T{sub 1} barrier to dissociation and still lower than the S{sub 1} barrier, thus making T{sub 1} a possible shortcut to molecular dissociation.

  6. Quantifying spatial correlations of general quantum dynamics

    NASA Astrophysics Data System (ADS)

    Rivas, Ángel; Müller, Markus

    2015-06-01

    Understanding the role of correlations in quantum systems is both a fundamental challenge as well as of high practical relevance for the control of multi-particle quantum systems. Whereas a lot of research has been devoted to study the various types of correlations that can be present in the states of quantum systems, in this work we introduce a general and rigorous method to quantify the amount of correlations in the dynamics of quantum systems. Using a resource-theoretical approach, we introduce a suitable quantifier and characterize the properties of correlated dynamics. Furthermore, we benchmark our method by applying it to the paradigmatic case of two atoms weakly coupled to the electromagnetic radiation field, and illustrate its potential use to detect and assess spatial noise correlations in quantum computing architectures.

  7. 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

  8. Femtosecond Spin Dynamics in Magnetic Quantum Structures

    NASA Astrophysics Data System (ADS)

    Samarth, Nitin

    1996-03-01

    Although ultrafast spectroscopy has become a powerful tool for investigating dynamical electronic processes in semiconductor quantum structures, it is only recently that parallel developments in femtosecond magneto-optics and epitaxial materials engineering have led to detailed studies of electronic spin dynamics in quantum structures. An overview is provided of femtosecond-resolved magneto-optical experiments aimed at understanding exciton spin scattering and coherence in magnetic quantum structures created by systematically incorporating local moments into semiconductor quantum wells. Femtosecond upconversion spectroscopy as well time-resolved Faraday rotation provide a direct view of spin-flip scattering between Zeeman-split exciton states, showing how the spin-flip scattering rate varies with quantum confinement and local moment distribution. (S. A. Crooker et al.), Phys. Rev. Lett. 75, 505 (1995). Femtosecond Faraday rotation also allows the observation of quantum beats between coherently excited populations of spin-split excitons.footnote J. J. Baumberg et al.,Phys. Rev. Lett. 72, 717 (1994). The latter experiments are discussed within the context of a recent theory that attributes such quantum beats to the existence of exciton-exciton correlations.(Th. Ostreich, K. Schonhammer and L. J. Sham, Phys. Rev. Lett. 75), 2554 (1995). Finally, we present a discussion of ongoing experiments in which strongly enhanced quantum beats with unusually long coherence times are observed during time-resolved Voigt effect experiments.(S. A. Crooker, D. D. Awschalom, F. Flack and N. Samarth [to be published].)

  9. Comment on "Dynamic quantum secret sharing"

    NASA Astrophysics Data System (ADS)

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

    2013-10-01

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

  10. Time-resolved photoluminescence study of carrier relaxation dynamics in InAs/GaAs quantum dots

    NASA Astrophysics Data System (ADS)

    Yang, Weidong; Lee, Hao; Lowe-Webb, Roger R.; Sercel, Peter C.

    1997-03-01

    We report time-resolved photoluminescence studies of carrier relaxation dynamics in nanometer-scale self-organized InAs/GaAs quantum dots grown by molecular beam epitaxy [1]. While theoretical studies have suggested the possible existence of a phonon-bottleneck in quantum dot samples, we observe nanosecond luminescence decays with sub-nanosecond luminescence rise-times, using the technique of time-correlated single photon counting. These results suggests rapid carrier relaxation from excited states into the ground state recombination channel. Systematic time-resolved photoluminescence measurements of InAs/GaAs quantum dot structures taken at various temperatures and excitation energies are reported. The luminescence rise-times are found to depend on excitation energy, e.g., above-barrier excitation versus excitation into quantum dot excited states. This material is based upon work supported by the National Science Foundation under Grant No. DMR 9304537 and Army Research Office under Grant No. DAAH 04-95-1-0379. [1] G. Wang, S. Fafard, D. Leonard, J. E. Bowers, J. L. Merz and P. M. Petroff. Appl. Phys. Lett., Vol. 64, 2815 (1994).

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

    NASA Astrophysics Data System (ADS)

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

    2013-11-01

    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.

  12. 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.

  13. 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.

  14. Quantum dynamics driven by continuous laser fields under measurements: towards measurement-assisted quantum dynamics control.

    PubMed

    Sugawara, M

    2005-11-22

    We study quantum system dynamics driven by continuous laser fields under the measurement process. In order to take into account the system transition due to the measurement, we define the superoperator which eliminates the coherence relevant to the measured quantum states. We clarify that the dynamics of the measured states is frozen in the frequent measurement limit, while the space spanned by unmeasured states is isolated from the original system. We also derive the effective Liouvillian which governs incoherent population dynamics under the condition, in which measurements are frequently applied. We apply the formulation to two-level and Lambda-type three-level systems and clarify how the quantum measurements hinder the coherent population dynamics driven by the continuous laser fields in practical examples. Analysis on the laser field amplitude dependency of the final distribution in the t-->infinity limit suggests the possibility of the measurement-assisted quantum control. PMID:16351248

  15. 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.

  16. Experimental realization of quantum zeno dynamics.

    PubMed

    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

  17. 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

  18. 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.

  19. Quantum diffusive dynamics of macromolecular transitions

    NASA Astrophysics Data System (ADS)

    Beccara, S. a.; Garberoglio, G.; Faccioli, P.

    2011-07-01

    We study the role of quantum fluctuations of atomic nuclei in the real-time dynamics of non-equilibrium macro-molecular transitions. To this goal we introduce an extension of the dominant reaction pathways formalism, in which the quantum corrections to the classical overdamped Langevin dynamics are rigorously taken into account to order ?2. We first illustrate our approach in simple cases, and compare with the results of the instanton theory. Then we apply our method to study the C7eq ? C7ax transition of alanine dipeptide. We find that the inclusion of quantum fluctuations can significantly modify the reaction mechanism for peptides. For example, the energy difference which is overcome along the most probable pathway is reduced by as much as 50%.

  20. Quantum diffusive dynamics of macromolecular transitions.

    PubMed

    a Beccara, S; Garberoglio, G; Faccioli, P

    2011-07-21

    We study the role of quantum fluctuations of atomic nuclei in the real-time dynamics of non-equilibrium macro-molecular transitions. To this goal we introduce an extension of the dominant reaction pathways formalism, in which the quantum corrections to the classical overdamped Langevin dynamics are rigorously taken into account to order ?(2). We first illustrate our approach in simple cases, and compare with the results of the instanton theory. Then we apply our method to study the C7(eq) ? C7(ax) transition of alanine dipeptide. We find that the inclusion of quantum fluctuations can significantly modify the reaction mechanism for peptides. For example, the energy difference which is overcome along the most probable pathway is reduced by as much as 50%. PMID:21786983

  1. Quantum discord in the dynamical Casimir effect

    NASA Astrophysics Data System (ADS)

    Sabín, Carlos; Fuentes, Ivette; Johansson, Göran

    2015-07-01

    We analyze the generation of quantum discord by means of the dynamical Casimir effect in superconducting wave guides modulated by superconducting quantum interferometric devices. We show that for realistic experimental parameters, the conditions for the existence of quantum discord are less demanding than the previously considered for quantum entanglement or nonclassicality. These results could facilitate the experimental confirmation of the quantum nature of the dynamical Casimir effect radiation. Moreover, the states with nonzero discord and zero entanglement generated by the dynamical Casimir effect are a useful resource for quantum cryptography.

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

    PubMed

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

    2015-10-14

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

  3. 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.

  4. Equations of state and transport properties of warm dense beryllium: A quantum molecular dynamics study

    NASA Astrophysics Data System (ADS)

    Wang, Cong; Long, Yao; Tian, Ming-Feng; He, Xian-Tu; Zhang, Ping

    2013-04-01

    We have calculated the equations of state, the viscosity and self-diffusion coefficients, and electronic transport coefficients of beryllium in the warm dense regime for densities from 4.0 to 6.0 g/cm3 and temperatures from 1.0 to 10.0 eV by using quantum molecular dynamics simulations. The principal Hugoniot curve is in agreement with underground nuclear explosive and high-power laser experimental results up to ˜20 Mbar. The calculated viscosity and self-diffusion coefficients are compared with the one-component plasma model, using effective charges given by the average-atom model. The Stokes-Einstein relationship, which connects viscosity and self-diffusion coefficients, is found to hold fairly well in the strong coupling regime. The Lorenz number, which is the ratio between thermal and electrical conductivities, is computed via Kubo-Greenwood formula and compared to the well-known Wiedemann-Franz law in the warm dense region.

  5. Equations of state and transport properties of warm dense beryllium: a quantum molecular dynamics study.

    PubMed

    Wang, Cong; Long, Yao; Tian, Ming-Feng; He, Xian-Tu; Zhang, Ping

    2013-04-01

    We have calculated the equations of state, the viscosity and self-diffusion coefficients, and electronic transport coefficients of beryllium in the warm dense regime for densities from 4.0 to 6.0 g/cm(3) and temperatures from 1.0 to 10.0 eV by using quantum molecular dynamics simulations. The principal Hugoniot curve is in agreement with underground nuclear explosive and high-power laser experimental results up to ~20 Mbar. The calculated viscosity and self-diffusion coefficients are compared with the one-component plasma model, using effective charges given by the average-atom model. The Stokes-Einstein relationship, which connects viscosity and self-diffusion coefficients, is found to hold fairly well in the strong coupling regime. The Lorenz number, which is the ratio between thermal and electrical conductivities, is computed via Kubo-Greenwood formula and compared to the well-known Wiedemann-Franz law in the warm dense region. PMID:23679528

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

    SciTech Connect

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

    1995-05-15

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

  7. 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

  8. Controlling quantum dynamics phenomena

    NASA Astrophysics Data System (ADS)

    Rabitz, Herschel

    2008-02-01

    Since the initial development of lasers in the 1960's, a longstanding dream has been to utilize these special intense radiation (light) sources to redirect the outcome of chemical reactions. In the ensuing years, much effort has gone into attempts at making this dream a reality. Emerging recent successful experiments derive from a confluence of ultrafast laser technology, control theory concepts, and suitable pattern recognition algorithms all drawn together to form adaptive machines. The adaptive machines are being used to manipulate chemical bonds, as well as a broad variety of other atomic and molecular dynamics phenomenon. These advances rest on the ability to delicately shape laser pulses so that they act as a special type of photonic reagents.

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

    NASA Astrophysics Data System (ADS)

    McMahon, Michele Ann

    Quantum clusters of He and Hz are systems displaying both quantum and finite-size properties. Using variational and diffusion Monte Carlo, we investigate the energetics and structures of a variety of pure and doped clusters. First, we present results for the ground states of He _7 and (H_2)_{N } (N = 6, 7, 13 and 33). Both helium and hydrogen clusters are highly non-classical, but, because of the weaker He-He binding, H_{N} is more delocalized than (H_2)_ {N}. The He clusters are generally structureless spheres with highest particle density near the center. Although still spherical, (H_2)_{N} clusters show some internal structure with residual five-fold symmetry. We next study the rotational states of He_7 and (H_2) _7. As the angular momentum increases, these clusters evolve from spherical to toroidal. By L = 2 for He_7 and L = 6 for (H_2) _7, the clusters become metastable with respect to loss of one particle. The addition of a strongly binding dopant molecule, such as SF_6, induces structuring of the He density into solvation shells about the impurity. We demonstrate that SF_6 is located near the cluster center in He_{39,40 }. We study trial function bias and DMC convergence, showing that the amount of Monte Carlo sampling needed to converge the impurity location is much greater than for He. This distinction may explain discrepancies found in the literature. Our study of Cl_2He _{N} (N = 1, 6 and 20), contrasts isotropic and anisotropic treatments as well as the L = 0 and L = 2 rotational states. The inclusion of anisotropy lowers energies because of the gamma = pi/2 minimum in the Cl_2 -He potential. rm Cl_2H_6 has a ring of helium density, about the Cl-Cl bond, that is largely unchanged from the L = 0 to the L = 2 state. For rm Cl_2He_{20}, the helium density surrounds the central Cl_2 molecule, and both the He and Cl_2 densities delocalize under rotation. Investigation of energy transfer from an excited impurity to an embedding cluster sheds light on the quantum cluster environment. We present a new Golden Rule-based method which uses Laplace transform and DMC techniques to calculate linewidths and energy differences for energy transfer processes. Results are shown for a harmonic oscillator and for impurity-to-cluster transfer in rm Cl_2He_6. This method is general and requires no explicit knowledge of final states.

  10. Quantum Dynamics of Polariton Condensates

    NASA Astrophysics Data System (ADS)

    Laussy, Fabrice P.

    We illustrate the rich and fundamental physics that is accessible with the semiconductor implementation of the quantum superposition of light and matter: exciton-polaritons. The short lifetime of polaritons makes them an out-of-equilibrium system. Their dynamic is an important ingredient in their behaviour and properties. Their peculiar dispersion also allows a rich engineering of various processes, tuning the system from light- to matter-like. Finally, the exciton-exciton interaction turns them into a non-linear system. The interplay of all these factors makes polaritons one of today's most versatile and fruitful research arena, both theoretically and experimentally. In this chapter we give a rather general picture of these specificities that we isolate in various dimensionalities (0, 1, and 2D). One of the most intensively researched area in the semiconductor implementation of the polariton physics is related to Bose-Einstein condensation. We solve exactly a configuration of relaxation from the Rayleigh circle into the ground state in the framework of quantum Boltzmann master equations and show how coherence builds up spontaneously in the system, by copying in a single quantum state statistical features characteristic of the macroscopic system. In this way, we extend to higher order correlations the historical reasoning of Einstein, who predicted the phenomenon by arguments on the mean populations. We show how lifetime and pumping allow a simpler treatment by reducing the required number of states, for which we present a full quantum treatment. We contrast this condensate build-up with the 0D case where the reduced complexity allows an exact numerical treatment. The coherence build-up in this cavity QED limit manifests as lasing with a sharp line in the cavity mode that produces a variation of the Mollow triplet in the exciton emission, as the cavity effectively replaces the laser in the conventional resonance fluorescence scenario. We show how lasing also arises in this case as a condensation of polaritons, and can be substituted in the case of vanishing intensities by a coherent field formed when strong coupling is optimum. This zero-dimensional limit also provides an exact picture of the transition from the quantum to the classical regime, a universal process of unsuspected complexity. Finally, we illustrate the recent development of polariton quantum hydrodynamics with propagation of coherent wave packets. The short lifetime allows a continuous observation of this dynamics in real space, a picture completed with the observation of their emission spectra in energy-momentum space. The peculiar polariton dispersion is the source of interesting behaviours even when described by the most fundamental and simplest equation of quantum physics: the Schrödinger equation.

  11. 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.

  12. Dynamics of quantum discord for a two-qubit system

    NASA Astrophysics Data System (ADS)

    Yang, Xiong; Xiao, Jia-hua

    2013-01-01

    We study the dynamics of quantum discord of a two-qubit system coupled to a common structured reservoir at zero temperature. The conditions to maximize reservoir-induced quantum discord for the two-qubit system wiht an initially factorized state are derived. In particular, when the two qubits are placed in a lossy cavity, high values of quantum discord can be obtained in the dispersive regime, even in the bad-cavity limit. Finally, we show that under certain conditions, the quantum discord dynamics exhibits quantum beats.

  13. Monodisperse cluster crystals: Classical and quantum dynamics

    NASA Astrophysics Data System (ADS)

    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.

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

    PubMed

    Pranzetti, Daniele

    2012-07-01

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

  16. Dynamical Localization in Kicked Quantum Rotors

    NASA Astrophysics Data System (ADS)

    Kamalov, Andrei; Broege, Douglas; Bucksbaum, Philip H.

    2015-05-01

    The quantum periodically ?-kicked rotor has been shown to experience localization within angular momentum space, rotational wavepacket amplification or annihilation, and Bloch oscillations, amongst other effects, depending on the choice of time-separation between individual kicks. Localization within rotation state space has been linked to Anderson localization within 1-D chains, and has been extensively studied with calculations. Previous experiments used cold atoms in optical lattices to measure a related localization phenomenon. We utilize a train of eight femtosecond scale pulses and compare the molecular alignment signal of a true quantum linear rotor at room temperature when it is kicked periodically and aperiodically. Our data is the first observation of the much studied dynamical localization phenomenon within the quantum rotor. Supported through the Stanford PULSE Institute at the SLAC National Accelerator Laboratory by the U.S. Department of Energy, Office of Basic Energy Sciences.

  17. 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.

  18. 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)

  19. 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. PMID:23804322

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

    NASA Astrophysics Data System (ADS)

    Passler, Peter P.; Rode, Bernd M.

    2015-10-01

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

  1. Quantum dynamics of a two-level system in a structured environment: Numerical study beyond perturbation theory

    SciTech Connect

    Escher, Johanna Charlotte; Ankerhold, Joachim

    2011-03-15

    The dissipative quantum dynamics of a two-level system interacting with a structured reservoir consisting of a damped harmonic mode is investigated by means of the numerically exact path integral Monte Carlo method. This approach provides benchmark results in a broad range of parameter space, in particular, in those domains which are not accessible by approximate methods and alternative numerical schemes, that is, strong coupling between system and harmonic mode and from low to high temperatures. For low temperatures the numerical data are quantitatively in agreement with the noninteracting blip approximation only in the regimes of very weak and very strong coupling. It turns out that the entangled dynamics of the two-level system and the harmonic mode is relatively robust so that its signatures are observable up to relatively strong friction and high temperatures. Nonequilibrium initial preparations of the reservoir with respect to the initial state of the system give rise, for strong interactions, to a stepwise decay of the population, thus displaying coherent dynamics of the bath. The impact of an additional Ohmic bath coupled directly to the two-level system is studied as well, including the case where both reservoirs carry different temperatures.

  2. Quantum dynamics with strongly interacting Rydberg atoms

    NASA Astrophysics Data System (ADS)

    Qian, Jing; Zhou, Lu; Zhao, Xingdong; Zhang, Weiping; East China Normal University Collaboration; Henan Normal University Collaboration

    2014-03-01

    Rydberg atoms with high principal quantum number have exaggerated atomic properties, including strong dipole-dipole interactions, long radiative lifetimes and so on. These properties can provide intriguing routes to study attractive quantum many-body dynamics. In this talk, we present three research works with strongly interacting Rydberg atoms. We study quantum non-equilibrium phases of Rydberg atoms in cubic and triangular optical lattices and find exotic quantum phases such as uniform phase, antiferromagnetic phase, and oscillatory phase. In some parameter areas, bi-stability phase can be observable. Except that, in a triangle lattice, we also identify dynamical chaos effect in the strong-interaction limit. Besides, depending on the strong dipole-dipole interactions between Rydberg states, Rydberg blockade effect appears. In a more recent work, we find the effective two-atom-blockade spherical model can reveal anisotropic deformation and shrunken properties when the real number of atoms increases from two to three in few-tom systems. These results will all be discussed in the talk. We acknowledge support from NSFC No. 11104076 and the Specialized Research Fund for the Doctoral Program of Higher Education No.20110076120004.

  3. 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.

  4. Entropic Fluctuations of Quantum Dynamical Semigroups

    NASA Astrophysics Data System (ADS)

    Jakšić, V.; Pillet, C.-A.; Westrich, M.

    2013-08-01

    We study a class of finite dimensional quantum dynamical semigroups {e^{t{L}}}_{t≥0} whose generators {L} are sums of Lindbladians satisfying the detailed balance condition. Such semigroups arise in the weak coupling (van Hove) limit of Hamiltonian dynamical systems describing open quantum systems out of equilibrium. We prove a general entropic fluctuation theorem for this class of semigroups by relating the cumulant generating function of entropy transport to the spectrum of a family of deformations of the generator {{L}}. We show that, besides the celebrated Evans-Searles symmetry, this cumulant generating function also satisfies the translation symmetry recently discovered by Andrieux et al., and that in the linear regime near equilibrium these two symmetries yield Kubo's and Onsager's linear response relations.

  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. 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

  7. 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.

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

    NASA Astrophysics Data System (ADS)

    Huang, Zhiming; Qiu, Daowen; Mateus, Paulo

    2015-11-01

    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.

  9. 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.

  10. 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. PMID:26383948

  11. Deterministic generation of multiparticle entanglement by quantum Zeno dynamics

    NASA Astrophysics Data System (ADS)

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

    2015-09-01

    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.

  12. 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 investigate a wide variety of problems that cannot be currently treated by any other method. Finally, the time it takes for an electron to tunnel from a bound state is investigated; a definition of the tunnel time is established and the Keldysh time is connected to the wavefunction dynamics.

  13. Engineering strontium binding affinity in an EF-hand motif: a quantum chemical and molecular dynamics study.

    PubMed

    Rinaldo, D; Vita, C; Field, M J

    2004-12-01

    Proteins with the ability to specifically bind strontium would potentially be of great use in the field of nuclear waste management. Unfortunately, no such peptides or proteins are known -- indeed, it is uncertain whether they exist under natural conditions due to low environmental concentrations of strontium. To investigate the possibility of devising such molecules, one of us (CV), in a previous experimental study, proposed starting from an EF-hand motif of the protein calmodulin and mutating some residues to change the motif's specificity for calcium into one for strontium. In this paper, which represents a theoretical complement to the experimental work, we analyzed small-molecule crystallographic structures and performed quantum chemical calculations to identify possible mutations. We then constructed seven mutant sequences of the EF-hand motif and analyzed their dynamical and binding behaviors using molecular dynamics simulations and free-energy calculations (using the MM/PBSA method). As a result of these analyzes we were able to isolate some characteristics that could lead to mutant peptides with enhanced strontium affinity. PMID:15473703

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

    NASA Astrophysics Data System (ADS)

    Barman, B.; Oszwa?dowski, 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.; Žuti?, 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.

  15. 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

  16. Theoretical study of enzymatically catalyzed tautomerization of carbon acids in aqueous solution: quantum calculations and steered molecular dynamics simulations.

    PubMed

    Tolosa, Santiago; Hidalgo, Antonio; Sansón, Jorge A

    2016-02-01

    The thermodynamics and kinetics of enzymatically assisted reactions of carbon acids were studied theoretically in this work. Quantum electronic (QE) structure calculations and steered molecular dynamics (SMD) simulations were carried out. Three 3-butenal tautomerization reactions that proceed from the ?,?-unsaturated reactant (R) to the ?,?-unsaturated carbon acid product (P) and occur in two elementary steps through an intermediate (I) were studied, ignoring or including the surrounding aqueous medium in the calculations. The Gibbs free energies of activation of the R ? I enolization and I ? P ketonization steps were found to decrease considerably when residues simulating enzymes were introduced into these processes. Although the processes became slightly more favorable thermodynamically when the solution was included in the simulations, they became less favorable kinetically. The results from SMD simulations of these reactions were qualitatively consistent with the values we obtained using QE as well as those found by other authors in similar studies. Our simulations also allowed us to perform a detailed study of these reactions in solution. PMID:26815031

  17. 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.

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

    NASA Astrophysics Data System (ADS)

    Marklund, Mattias; Brodin, Gert

    2007-01-01

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

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

    PubMed

    Marklund, Mattias; Brodin, Gert

    2007-01-12

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

  20. Quantum 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 ? 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 ? 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, ?) of two one-dimensional model systems, harmonic and quartic oscillators, for which S(q, ?) 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.

  1. Pulse dynamics of quantum systems with pairing

    NASA Astrophysics Data System (ADS)

    Zvyagin, A. A.

    2015-11-01

    The evolution of the system of fermions with pairing under the action of a pulse (or a quench) of the external potential has been studied. In the dynamical regime the number of fermions oscillates (with beats) as a function of the duration of the pulse (or as a function of time for the quench) about the value determined by the magnitude of the pulse. Oscillations depend on the values of the potential and the pulse. The parameters of those oscillations permit one to determine characteristics of the dynamical quantum phase transitions, such as Fisher's zeros in one-dimensional systems. The effect is absent for zero pairing. In particular, the response of a topological superconductor to the pulse manifests dynamical oscillations, most pronounced for the range of parameters in which the topological superconductivity can occur. The response of Majorana edge states to the pulse is analyzed. The results are generalized for the bosonic system with pairing under the action of the pulse (quench).

  2. Steering distillation processes through quantum Zeno dynamics

    SciTech Connect

    Militello, B.; Messina, A.; Nakazato, H.

    2005-03-01

    A quantum system in interaction with a repeatedly measured one undergoes a nonunitary time evolution and is pushed into a subspace substantially determined by the two-system coupling. The possibility of suitably modifying such an evolution through quantum Zeno dynamics (i.e., the generalized quantum Zeno effect) addressing the system toward an a priori decided target subspace is illustrated. Applications and their possible realizations in the context of trapped ions are also discussed.

  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 despite the multiple conformations obtained through MD simulations on both ChEs, the ligand recognition properties were conserved. In fact, the complex formed between ChEs and the best N-aryl compound reproduced the binding mode experimentally reported, where the ligand was coupled into the choline-binding site and stabilized through ?-? interactions with Trp82 or Trp86 for BChE and AChE, respectively, suggesting that this compound could be an efficient inhibitor and supporting our model. PMID:24321698

  4. Exploring Randomization in Coherent Quantum Dynamical Control

    NASA Astrophysics Data System (ADS)

    Santos, Lea; Viola, Lorenza

    2007-03-01

    Strategies to manipulate quantum dynamics are essential in quantum coherent control and quantum information processing. Dynamical decoupling methods, in particular, allow to coherently modify the natural target dynamics to a desired one. The basic idea consists of applying suitable sequences of control operations, so that the net effect is the suppression of unwanted internal and external interactions. Here, we further explore the implications of using randomness to improve control. Different scenarios have been identified where randomized dynamical decoupling schemes may outperform standard deterministic schemes [Phys. Rev. Lett. 97, 150501 (2006)]. Focusing on the case of long-time evolution, we compare the performance of different decoupling protocols in interacting spin systems relevant to quantum information processing by taking pulse errors into account.

  5. 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.

  6. 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.

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

    PubMed

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

    2011-10-01

    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. PMID:21992301

  8. Dynasol: A visual quantum dynamics package

    NASA Astrophysics Data System (ADS)

    Peng, Tong; Zhang, Dong H.; Wang, Dun-You; Li, Yi-Min; Zhang, J. Z. H.

    2000-06-01

    This paper gives an introduction to a new computer program - Dynasol (DynaSolver), a package of quantum dynamics program with graphical user interface (GUI). Dynasol is built on modern computational methods in quantum reaction dynamics and is integrated with graphical interface and visualization tools for X-window environment. The basic structure and instruction of using Dynasol are presented with simple examples. The available applications of Dynasol and the instructions on how to download and install the program are also provided.

  9. Stern-Gerlach dynamics with quantum propagators

    NASA Astrophysics Data System (ADS)

    Hsu, Bailey C.; Berrondo, Manuel; van Huele, Jean-François S.

    2011-01-01

    We study the quantum dynamics of a nonrelativistic neutral particle with spin in inhomogeneous external magnetic fields. We first consider fields with one-dimensional inhomogeneities, both unphysical and physical, and construct the corresponding analytic propagators. We then consider fields with two-dimensional inhomogeneities and develop an appropriate numerical propagation method. We propagate initial states exhibiting different degrees of space localization and various initial spin configurations, including both pure and mixed spin states. We study the evolution of their spin densities and identify characteristic features of spin density dynamics, such as the spatial separation of spin components, and spin localization or accumulation. We compare our approach and our results with the coverage of the Stern-Gerlach effect in the literature, and we focus on nonstandard Stern-Gerlach outcomes, such as radial separation, spin focusing, spin oscillation, and spin flipping.

  10. Stern-Gerlach dynamics with quantum propagators

    SciTech Connect

    Hsu, Bailey C.; Berrondo, Manuel; Van Huele, Jean-Francois S.

    2011-01-15

    We study the quantum dynamics of a nonrelativistic neutral particle with spin in inhomogeneous external magnetic fields. We first consider fields with one-dimensional inhomogeneities, both unphysical and physical, and construct the corresponding analytic propagators. We then consider fields with two-dimensional inhomogeneities and develop an appropriate numerical propagation method. We propagate initial states exhibiting different degrees of space localization and various initial spin configurations, including both pure and mixed spin states. We study the evolution of their spin densities and identify characteristic features of spin density dynamics, such as the spatial separation of spin components, and spin localization or accumulation. We compare our approach and our results with the coverage of the Stern-Gerlach effect in the literature, and we focus on nonstandard Stern-Gerlach outcomes, such as radial separation, spin focusing, spin oscillation, and spin flipping.

  11. Ab Initio Path Integral Molecular Dynamics Study of the Nuclear Quantum Effect on Out-of-Plane Ring Deformation of Hydrogen Maleate Anion.

    PubMed

    Kawashima, Yukio; Tachikawa, Masanori

    2014-01-14

    Ab initio path integral molecular dynamics (PIMD) simulation was performed to understand the nuclear quantum effect on the out-of-plane ring deformation of hydrogen maleate anion and investigate the existence of a stable structure with ring deformation, which was suggested in experimental observation (Fillaux et al., Chem. Phys. 1999, 120, 387-403). The isotope effect and the temperature effect are studied as well. We first investigated the nuclear quantum effect on the proton transfer. In static calculation and classical ab initio molecular dynamics simulations, the proton in the hydrogen bond is localized to either oxygen atom. On the other hand, the proton is located at the center of two oxygen atoms in quantum ab initio PIMD simulations. The nuclear quantum effect washes out the barrier of proton transfer. We next examined the nuclear quantum effect on the motion of hydrogen maleate anion. Principal component analysis revealed that the out-of-plane ring bending modes have dominant contribution to the entire molecular motion. In quantum ab initio PIMD simulations, structures with ring deformation were the global minimum for the deuterated isotope at 300 K. We analyzed the out-of-plane ring bending mode further and found that there are three minima along a ring distortion mode. We successfully found a stable structure with ring deformation of hydrogen maleate for the first time, to our knowledge, using theoretical calculation. The structures with ring deformation found in quantum simulation of the deuterated isotope allowed the proton transfer to occur more frequently than the planar structure. Static ab initio electronic structure calculation found that the structures with ring deformation have very small proton transfer barrier compared to the planar structure. We suggest that the "proton transfer driven" mechanism is the origin of stabilization for the structure with out-of-plane ring deformation. PMID:26579899

  12. Large nonadiabatic quantum molecular dynamics simulations on parallel computers

    NASA Astrophysics Data System (ADS)

    Shimojo, Fuyuki; Ohmura, Satoshi; Mou, Weiwei; Kalia, Rajiv K.; Nakano, Aiichiro; Vashishta, Priya

    2013-01-01

    We have implemented a quantum molecular dynamics simulation incorporating nonadiabatic electronic transitions on massively parallel computers to study photoexcitation dynamics of electrons and ions. The nonadiabatic quantum molecular dynamics (NAQMD) simulation is based on Casida's linear response time-dependent density functional theory to describe electronic excited states and Tully's fewest-switches surface hopping approach to describe nonadiabatic electron-ion dynamics. To enable large NAQMD simulations, a series of techniques are employed for efficiently calculating long-range exact exchange correction and excited-state forces. The simulation program is parallelized using hybrid spatial and band decomposition, and is tested for various materials.

  13. Fault-tolerant quantum dynamical decoupling.

    PubMed

    Khodjasteh, K; Lidar, D A

    2005-10-28

    Dynamical decoupling pulse sequences have been used to extend coherence times in quantum systems ever since the discovery of the spin-echo effect. Here we introduce a method of recursively concatenated dynamical decoupling pulses, designed to overcome both decoherence and operational errors. This is important for coherent control of quantum systems such as quantum computers. For bounded-strength, non-Markovian environments, such as for the spin-bath that arises in electron- and nuclear-spin based solid-state quantum computer proposals, we show that it is strictly advantageous to use concatenated pulses, as opposed to standard periodic dynamical decoupling pulse sequences. Namely, the concatenated scheme is both fault tolerant and superpolynomially more efficient, at equal cost. We derive a condition on the pulse noise level below which concatenation is guaranteed to reduce decoherence. PMID:16383882

  14. 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. PMID:26386959

  15. The reactivation of tabun-inhibited mutant AChE with Ortho-7: steered molecular dynamics and quantum chemical studies.

    PubMed

    Lo, Rabindranath; Chandar, Nellore Bhanu; Ghosh, Shibaji; Ganguly, Bishwajit

    2016-04-22

    A highly toxic nerve agent, tabun, can inhibit acetylcholinesterase (AChE) at cholinergic sites, which leads to serious cardiovascular complications, respiratory compromise and death. We have examined the structural features of the tabun-conjugated AChE complex with an oxime reactivator, Ortho-7, to provide a strategy for designing new and efficient reactivators. Mutation of mAChE within the choline binding site by Y337A and F338A and its interaction with Ortho-7 has been investigated using steered molecular dynamics (SMD) and quantum chemical methods. The overall study shows that after mutagenesis (Y337A), the reactivator can approach more freely towards the phosphorylated active site of serine without any significant steric hindrance in the presence of tabun compared to the wild type and double mutant. Furthermore, the poor binding of Ortho-7 with the peripheral residues of mAChE in the case of the single mutant compared to that of the wild-type and double mutant (Y337A/F338A) can contribute to better efficacy in the former case. Ortho-7 has formed a greater number of hydrogen bonds with the active site surrounding residues His447 and Phe295 in the case of the single mutant (Y337A), and that stabilizes the drug molecule for an effective reactivation process. The DFT M05-2X/6-31+G(d) level of theory shows that the binding energy of Ortho-7 with the single mutant (Y337A) is energetically more preferred (-19.8 kcal mol(-1)) than the wild-type (-8.1 kcal mol(-1)) and double mutant (Y337A/F338A) (-16.0 kcal mol(-1)). The study reveals that both the orientation of the oxime reactivator for nucleophilic attack and the stabilization of the reactivator at the active site would be crucial for the design of an efficient reactivator. PMID:26879641

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

    NASA Astrophysics Data System (ADS)

    Passler, Peter P.; Rode, Bernd M.

    2015-12-01

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

  17. Quantum dynamical study of femtosecond photodesorption of CO from TiO{sub 2}(110)

    SciTech Connect

    Asplund, Erik Klüner, Thorsten

    2014-08-28

    The photodesorption of CO from TiO{sub 2}(110) by femtosecond pulses is investigated with the Surrogate Hamiltonian approach. The aim of the study is to resolve the relaxation mechanism and forecast the lifetime of the exited state based on a microscopic description of the excitation and relaxation processes. The parameters characterizing the system are obtained from ab initio and Density Functional Theory-calculations with one parameter estimated from physical considerations and convergence studies. Two electronic states are considered and the relaxation is assumed to be due to the interaction of the excited adsorbate with electron hole pairs in the surface. Desorption probabilities and velocity distributions of the desorbing molecules are calculated and an exited state lifetime is predicted. Throughout this paper atomic units, i.e., ? = m{sub e} = e = a{sub 0} = 1, have been used unless otherwise stated.

  18. Quantum Dynamics Studies of High-order Harmonic Generation from a Coherent Superposition of States

    NASA Astrophysics Data System (ADS)

    Zeng, Siliang; Zou, Shiyang; Yan, Jun

    2012-11-01

    We develop a new algorithm for solving the three-dimensional time-dependent Schrödinger equation, which provides an accurate representation to the combined Coulomb and laser fields. Using this method, we present numerical studies of the high-order harmonic generation from H/He+ initially in single bound state or in a coherent superposition state. The analysis reveals that bound-state population and the interference of different channels play crucial roles in determining the conversion efficiency and the form of HHG spectrum.

  19. 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.

  20. 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

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

    PubMed

    Kessler, Ji?í; Dra?ínský, Martin; Bou?, Petr

    2015-05-28

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

  2. Adsorption of TCDD with 1-butyl-3-methylimidazolium dicyanamide ionic liquid: a combined molecular dynamics simulation and quantum chemistry study.

    PubMed

    Pan, Wenxiao; Qi, Yuanyuan; Wang, Ruoxi; Han, Zhe; Zhang, Dongju; Zhan, Jinhua

    2013-04-01

    The effective abatement of flue gas emissions, especially polychlorinated dibenzo-p-dioxins (PCDDs) and polychlorinated dibenzofurans (PCDFs), is one of the challenging issues in the field of environmental science currently. Imidazolium-based dicyanamide ionic liquids (ILs) were proposed to have potential in controlling the emissions of PCDD/Fs. However, the relevant mechanism at the molecular level still remains unclear. To address this subject, we here present a combined molecular dynamics (MD) simulation and quantum chemical (QM) study on the adsorption of 2,3,7,8-tetrachlorodibenzo-p-dioxin (TCDD), the most toxic congener among PCDD/F family, by 1-butyl-3-methylimidazolium dicyanamide IL, a representative imidazolium dicyanoamide ILs, which were demonstrated to possess high capture capability for PCDD/Fs. The MD simulation results show that TCDD molecules can be effectively adsorbed on the IL surface to form a dense layer, but cannot enter the interior of the IL. The results of QM calculations show that the adsorption of TCDDs on the IL surface occurs via intra-molecular hydrogen bond interactions. The calculated interaction energy of the anion with TCDD molecule is two times more than that of the cation, implying that the IL anion dominates the interaction with TCDD molecules, while the cation plays a secondary role. Based on the calculated results, we propose that imidazolium dicyanamide IL films/membranes may be better materials than the corresponding bulk for capturing TCDD. The present theoretical results may be helpful to designing the functional ILs which effectively capture and concentrate PCDD/F compounds. PMID:23336926

  3. 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.

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

    PubMed

    Misra, A P; Shukla, P K

    2009-05-01

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

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

    NASA Astrophysics Data System (ADS)

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

    2016-02-01

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

  6. 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

  7. Optimal dynamic discrimination of similar quantum systems

    NASA Astrophysics Data System (ADS)

    Li, Baiqing

    2005-07-01

    The techniques for identifying and separating similar molecules have always been very important to chemistry and other branches of science and engineering. Similar quantum systems share comparable Hamiltonians, so their eigenenergy levels, transition dipole moments, and therefore their ordinary observable properties are alike. Traditional analytical methods have mostly been restricted by working with the subtle differences in the physical and chemical properties of the similar species. Optimal Dynamic Discrimination (ODD) aims at magnifying the dissimilarity of the agents by actively controlling their quantum evolution, drawing on the extremely rich information embedded in their dynamics. ODD is developed based on the tremendous flexibility of Optimal Control Theory (OCT) and on the practical implementation of closed-loop learning control, which has become a more and more indispensable tool for controlling quantum processes. The ODD experimental paradigm is designed to combat a number of factors that are detrimental to the discrimination of similar molecules: laser pulse noise, signal detection errors, finite time resolution in the signals, and environmental decoherence effects. It utilizes either static signals or time series signal, the latter capable of providing more information. Simulations are performed in this dissertation progressing from the wave function to the density matrix formulation, in order to study the decoherence effects. Analysis of the results reveals the roles of the adverse factors, unravels the underlying mechanisms of ODD, and provides insights on laboratory implementation. ODD emphasizes the incorporation of algorithmic development and laboratory design, and seeks to bridge the gap between theoretical/computational chemistry and experimental chemistry, with the help from applied mathematics and computer science.

  8. 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

  9. 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.

  10. An instability of unitary quantum dynamics

    NASA Astrophysics Data System (ADS)

    van Wezel, Jasper

    2015-07-01

    Instabilities of equilibrium quantum mechanics are common and well-understood. They are manifested for example in phase transitions, where a quantum system becomes so sensitive to perturbations that a symmetry can be spontaneously broken. Here, we consider the possibility that the time evolution governing quantum dynamics may be similarly subject to an instability, at which its unitarity spontaneously breaks down owing to an extreme sensitivity towards perturbations. We find that indeed such an instability exists, and we explore its immediate consequences. Interpretations of the results both in terms of extreme sensitivity to the influence of environmental degrees of freedom, and in terms of a possible fundamental violation of unitarity are discussed.

  11. The entropic dynamics of relativistic quantum fields

    NASA Astrophysics Data System (ADS)

    Caticha, Ariel

    2013-08-01

    The formulation of quantum mechanics within the framework of entropic dynamics is extended to the domain of relativistic quantum fields. The result is a non-dissipative relativistic diffusion in the ?-dimensional space of field configurations. On extending the notion of entropic time to the relativistic regime we find that the field fluctuations provide the clock that sets the scale of duration. We also find that the usual divergences that affect all quantum field theories do not refer to the real values of physical quantities but rather to epistemic quantities invariably associated to unphysical probability distributions such as variances and other measures of uncertainty.

  12. 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.

  13. 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.

  14. 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.

  15. Finite Temperature Dynamics Near Quantum Phase Transitions

    NASA Astrophysics Data System (ADS)

    Sachdev, Subir

    2002-12-01

    We review the non-zero temperature relaxational dynamics of quantum systems near a zero temperature, second-order phase transition. We begin with the quantum Ising chain, for which universal and exact results for the relaxation rates can be obtained in all the distinct limiting regimes of the phase diagram. Next, we describe the crossovers in the electron spectral function near a transition involving a change in the pairing symmetry of BCS superconductors in two dimensions. Finally, we consider dynamic spin models which may provide a mean-field description of magnetic ordering transitions in the heavy fermion compounds.

  16. 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.

  17. 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

  18. Dynamical localization in molecular alignment of kicked quantum rotors

    NASA Astrophysics Data System (ADS)

    Kamalov, A.; Broege, D. W.; Bucksbaum, P. H.

    2015-07-01

    The periodically ? -kicked quantum linear rotor is known to experience nonclassical bounded energy growth due to quantum dynamical localization in angular momentum space. We study the effect of random deviations of the kick period in simulations and experiments. This breaks the energy and angular momentum localization and increases the rotational alignment, which is the analog of the onset of Anderson localization in one-dimensional chains.

  19. Geometric origin of dynamically induced freezing of quantum evolution

    SciTech Connect

    Matos-Abiague, A.; Berakdar, J.

    2006-02-15

    The phenomenon of dynamical, field-induced freezing of quantum evolution is discussed. It occurs when a time-dependent state is dynamically driven in such a way that the evolution of the corresponding wave function is effectively localized within a small region in the projective Hilbert space. As a consequence, the dynamics of the system is frozen and the expectation values of all physical observables hardly change with time. Necessary and sufficient conditions for inducing dynamical freezing are inferred from a general analysis of the geometry of quantum evolution. The relevance of the dynamical freezing for a sustainable in time, dynamical control is discussed and exemplified by a study of the coherent control of the kicked rotor motion.

  20. 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)

  1. Wave operator theory of quantum dynamics

    NASA Astrophysics Data System (ADS)

    Durand, Philippe; Paidarová, Ivana

    1998-09-01

    An energy-dependent wave operator theory of quantum dynamics is derived for time-independent and time-dependent Hamiltonians. Relationships between Green's functions, wave operators, and effective Hamiltonians are investigated. Analytical properties of these quantities are especially relevant for studying resonances. A derivation of the relationship between the Green's functions and the (t,t') method of Peskin and Moiseyev [J. Chem. Phys. 99, 4590 (1993)] is presented. The observable quantities can be derived from the wave operators determined with the use of efficient iterative procedures. As in the theory of Bloch operators for bound states, the theory is based on a partition of the full Hilbert space into three subspaces: the model space, an intermediate space, and the outer space. On the basis of this partition an alternative definition of active spaces currently considered in large scale calculations is suggested. A numerical illustration is presented for several model systems and for the Stark effect in the hydrogen atom.

  2. Toward a quantum dynamics for causal sets

    NASA Astrophysics Data System (ADS)

    Salgado, Roberto B.

    The Causal Set hypothesis for Quantum Gravity asserts that the smooth Lorentzian spacetime manifold of General Relativity is only an approximation to a fundamental microscopic discrete structure: a locally-finite partially-ordered set. The points of this set are akin to the point-events of the spacetime manifold, and the order-relations among these points are akin to the causal-relations among these point-events. The local-finiteness condition implies a fundamental discreteness and provides an important [conformal] factor needed for the continuum approximations. In this dissertation, we address two aspects toward the formulation of a quantum dynamics for causal sets. The first aspect concerns the dynamics of a zero-mass classical scalar field on a background causal set, Poisson-sampled from an Alexandrov interval in (1 + 1)-dimensional Minkowski spacetime. Our numerical simulations suggest that actions can be defined for such a scalar field, expressed solely in terms of the causal set and the scalar field, which approximates the corresponding classical action on the continuum Minkowski spacetime. This result may help us describe matter and gauge fields in a local and Lorentz-invariant way on a causal set, a discrete structure now being considered as the arena for spacetime physics. More importantly, it may help us formulate an action for the causal set itself, which would be used in a sum-over-histories approach to describe the quantum dynamics of causal sets. The second aspect concerns Quantum Measure Theory, a new approach to quantum dynamics inspired by the sum-over-histories approach, which is better suited to formulating the dynamics of causal sets and of other alternative structures for spacetime. To better understand the mathematical structure underlying this new approach, we derive some algebraic identities involving the sum-rules of the Quantum Measure and its generalizations. We conclude with a discussion on possible applications and open problems concerning these aspects.

  3. Coherent spin transport through dynamic quantum dots.

    PubMed

    Stotz, James A H; Hey, Rudolf; Santos, Paulo V; Ploog, Klaus H

    2005-08-01

    Spin transport and manipulation in semiconductors have been studied intensively with the ultimate goal of realizing spintronic devices. Previous work in GaAs has focused on controlling the carrier density, crystallographic orientation and dimensionality to limit the electron spin decoherence and allow transport over long distances. Here, we introduce a new method for the coherent transport of spin-polarized electronic wave packets using dynamic quantum dots (DQDs) created by the piezoelectric field of coherent acoustic phonons. Photogenerated spin carriers transported by the DQDs in undoped GaAs (001) quantum wells exhibit a spin coherence length exceeding 100 microm, which is attributed to the simultaneous control of the carrier density and the dimensionality by the DQDs during transport. In the absence of an applied magnetic field, we observe the precession of the electron spin induced by the internal magnetic field associated with the spin splitting of the conduction band (Dresselhaus term). The coherent manipulation of the precession frequency is also achieved by applying an external magnetic field. PMID:16041380

  4. Quantum Zeno dynamics of a Rydberg atom

    NASA Astrophysics Data System (ADS)

    Gleyzes, Sebastien; Signoles, Adrien; Facon, Adrien; Grosso, Dorian; Dotsenko, Igor; Haroche, Serge; Raimond, Jean Michel; Brune, Michel

    2014-05-01

    The back-action of a quantum measurement can completely modify the evolution of a quantum system. A famous example is the quantum Zeno effect. However, if the eigenspace corresponding to the result of the measurement is degenerated, the evolution of system is no longer freezed, but the dynamics is confined inside the eigenspace. This is the Quantum Zeno Dynamics (QZD). We have experimentally implemented QZD in the Stark manifold of a Rydberg atom. Under the effect of a sigma + radio-frequency field, our atom initially in the circular state behaves as a J = 25 spin, which rotates between the north pole and the south pole of a generalized Bloch sphere. By repeatedly asking the system ``have you crossed a given latitude?'', we can confine the evolution of the spin to the polar cap of the Bloch sphere. We have recorded the population of the different m sublevels as a function of the RF drive duration to see that the dynamics of the atom is confined in the first states of the spin ladder. We have measured the Q function of the spin for different interaction times, and clearly seen the phase space distribution disappearing from one side of the LL and reappearing on the other, while being transiently in a superposition of two spin coherent states with different phases. To demonstrate the quantum coherence of this superposition, we have reconstructed the full density matrix of the atom at this time.

  5. Exploring the capabilities of quantum optimal dynamic discrimination

    NASA Astrophysics Data System (ADS)

    Beltrani, Vincent; Ghosh, Pritha; Rabitz, Herschel

    2009-04-01

    Optimal dynamic discrimination (ODD) uses closed-loop learning control techniques to discriminate between similar quantum systems. ODD achieves discrimination by employing a shaped control (laser) pulse to simultaneously exploit the unique quantum dynamics particular to each system, even when they are quite similar. In this work, ODD is viewed in the context of multiobjective optimization, where the competing objectives are the degree of similarity of the quantum systems and the level of controlled discrimination that can be achieved. To facilitate this study, the D-MORPH gradient algorithm is extended to handle multiple quantum systems and multiple objectives. This work explores the trade-off between laser resources (e.g., the length of the pulse, fluence, etc.) and ODD's ability to discriminate between similar systems. A mechanism analysis is performed to identify the dominant pathways utilized to achieve discrimination between similar systems.

  6. Quantum dynamics generated by the two-axis countertwisting Hamiltonian

    NASA Astrophysics Data System (ADS)

    Kajtoch, Dariusz; Witkowska, Emilia

    2015-07-01

    We study the quantum dynamics generated by the two-axis countertwisting Hamiltonian from an initial spin coherent state in a spin-1 /2 ensemble. A characteristic feature of the two-axis countertwisting Hamiltonian is the existence of four neutrally stable and two saddle unstable fixed points. The presence of the latter is responsible for a high level of squeezing. The squeezing is accompanied by the appearance of several quantum states of interest in quantum metrology with Heisenberg-limited sensitivity, and we show fidelity functions for some of them. We present exact results for the quantum Fisher information and the squeezing parameter. Although the overall time evolution of both changes strongly with the number of particles, we find that they have regular dynamics for short times. We explain scaling with the system size by using a Gaussian approach.

  7. 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.

  8. 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-qubit systems and multilevel systems. Based on our systematic method, we also show how to solve different types of models. In the last part, we use Heisenberg equations of motion and quantum trajectory approach to obtain the exact master equation for a quantum harmonic oscillator chains coupled to two finite temperature environments. The derived exact non-Markovian master equation is useful for exploration of quantum transport and quantum coherence dynamics.

  9. 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.

  10. Quantum signatures in the stabilization dynamics

    SciTech Connect

    Watson, J.B.; Keitel, C.H.; Knight, P.L.; Burnett, K.

    1995-11-01

    We investigate the phase-space dynamics of a hydrogenic atom in a very intense, high-frequency laser field, by comparing the time-dependent quantum Wigner functions with the corresponding classical distributions calculated using the Monte Carlo method. In both cases we model the atom by a one-dimensional soft-core potential in order to simplify the calculation. We demonstrate the importance of nonclassical interferences in the Wigner function and show how negative parts of it observed at the peak of the pulse are associated with the formation of a coherent superposition of dressed ``Kramers-Henneberger`` (KH) eigenstates. These signatures of the quantum dynamics are eliminated towards the end of the pulse when the coherence between the KH eigenstates degrades so that the classical and the quantum mechanical phase-space distributions come into agreement.

  11. Dynamical initial conditions in quantum cosmology.

    PubMed

    Bojowald, M

    2001-09-17

    Loop quantum cosmology is shown to provide both the dynamical law and initial conditions for the wave function of a universe by one discrete evolution equation. Accompanied by the condition that semiclassical behavior is obtained at large volume, a unique wave function is predicted. PMID:11580498

  12. Efficient Quantum-State Estimation by Continuous Weak Measurement and Dynamical Control

    SciTech Connect

    Smith, Greg A.; Jessen, Poul S.; Silberfarb, Andrew; Deutsch, Ivan H.

    2006-11-03

    We demonstrate a fast, robust, and nondestructive protocol for quantum-state estimation based on continuous weak measurement in the presence of a controlled dynamical evolution. Our experiment uses optically probed atomic spins as a test bed and successfully reconstructs a range of trial states with fidelities of {approx}90%. The procedure holds promise as a practical diagnostic tool for the study of complex quantum dynamics, the testing of quantum hardware, and as a starting point for new types of quantum feedback control.

  13. 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

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

    NASA Astrophysics Data System (ADS)

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

    2015-10-01

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

  15. Looking into DNA breathing dynamics via quantum physics

    NASA Astrophysics Data System (ADS)

    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 ? -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.

  16. Hydration dynamics in water clusters via quantum molecular dynamics simulations

    NASA Astrophysics Data System (ADS)

    Turi, László

    2014-05-01

    We have investigated the hydration dynamics in size selected water clusters with n = 66, 104, 200, 500, and 1000 water molecules using molecular dynamics simulations. To study the most fundamental aspects of relaxation phenomena in clusters, we choose one of the simplest, still realistic, quantum mechanically treated test solute, an excess electron. The project focuses on the time evolution of the clusters following two processes, electron attachment to neutral equilibrated water clusters and electron detachment from an equilibrated water cluster anion. The relaxation dynamics is significantly different in the two processes, most notably restoring the equilibrium final state is less effective after electron attachment. Nevertheless, in both scenarios only minor cluster size dependence is observed. Significantly different relaxation patterns characterize electron detachment for interior and surface state clusters, interior state clusters relaxing significantly faster. This observation may indicate a potential way to distinguish surface state and interior state water cluster anion isomers experimentally. A comparison of equilibrium and non-equilibrium trajectories suggests that linear response theory breaks down for electron attachment at 200 K, but the results converge to reasonable agreement at higher temperatures. Relaxation following electron detachment clearly belongs to the linear regime. Cluster relaxation was also investigated using two different computational models, one preferring cavity type interior states for the excess electron in bulk water, while the other simulating non-cavity structure. While the cavity model predicts appearance of several different hydrated electron isomers in agreement with experiment, the non-cavity model locates only cluster anions with interior excess electron distribution. The present simulations show that surface isomers computed with the cavity predicting potential show similar dynamical behavior to the interior clusters of the non-cavity type model. Relaxation associated with cavity collapse presents, however, unique dynamical signatures.

  17. Hydration dynamics in water clusters via quantum molecular dynamics simulations

    SciTech Connect

    Turi, László

    2014-05-28

    We have investigated the hydration dynamics in size selected water clusters with n = 66, 104, 200, 500, and 1000 water molecules using molecular dynamics simulations. To study the most fundamental aspects of relaxation phenomena in clusters, we choose one of the simplest, still realistic, quantum mechanically treated test solute, an excess electron. The project focuses on the time evolution of the clusters following two processes, electron attachment to neutral equilibrated water clusters and electron detachment from an equilibrated water cluster anion. The relaxation dynamics is significantly different in the two processes, most notably restoring the equilibrium final state is less effective after electron attachment. Nevertheless, in both scenarios only minor cluster size dependence is observed. Significantly different relaxation patterns characterize electron detachment for interior and surface state clusters, interior state clusters relaxing significantly faster. This observation may indicate a potential way to distinguish surface state and interior state water cluster anion isomers experimentally. A comparison of equilibrium and non-equilibrium trajectories suggests that linear response theory breaks down for electron attachment at 200 K, but the results converge to reasonable agreement at higher temperatures. Relaxation following electron detachment clearly belongs to the linear regime. Cluster relaxation was also investigated using two different computational models, one preferring cavity type interior states for the excess electron in bulk water, while the other simulating non-cavity structure. While the cavity model predicts appearance of several different hydrated electron isomers in agreement with experiment, the non-cavity model locates only cluster anions with interior excess electron distribution. The present simulations show that surface isomers computed with the cavity predicting potential show similar dynamical behavior to the interior clusters of the non-cavity type model. Relaxation associated with cavity collapse presents, however, unique dynamical signatures.

  18. Modes of asymmetry: The application of harmonic analysis to symmetric quantum dynamics and quantum reference frames

    NASA Astrophysics Data System (ADS)

    Marvian, Iman; Spekkens, Robert W.

    2014-12-01

    Finding the consequences of symmetry for open-system quantum dynamics is a problem with broad applications, including describing thermal relaxation, deriving quantum limits on the performance of amplifiers, and exploring quantum metrology in the presence of noise. The symmetry of the dynamics may reflect a symmetry of the fundamental laws of nature or a symmetry of a low-energy effective theory, or it may describe a practical restriction such as the lack of a reference frame. In this paper, we apply some tools of harmonic analysis together with ideas from quantum information theory to this problem. The central idea is to study the decomposition of quantum operations—in particular, states, measurements, and channels—into different modes, which we call modes of asymmetry. Under symmetric processing, a given mode of the input is mapped to the corresponding mode of the output, implying that one can only generate a given output if the input contains all of the necessary modes. By defining monotones that quantify the asymmetry in a particular mode, we also derive quantitative constraints on the resources of asymmetry that are required to simulate a given asymmetric operation. We present applications of our results for deriving bounds on the probability of success in nondeterministic state transitions, such as quantum amplification, and a simplified formalism for studying the degradation of quantum reference frames.

  19. 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.

  20. 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.

  1. Mode specific dynamics of the H2 + CH3 ? H + CH4 reaction studied using quasi-classical trajectory and eight-dimensional quantum dynamics methods

    NASA Astrophysics Data System (ADS)

    Wang, Yan; Li, Jun; Chen, Liuyang; Lu, Yunpeng; Yang, Minghui; Guo, Hua

    2015-10-01

    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 H2 stretching and CH3 umbrella modes, along with the translational energy, strongly promote the reactivity, while the CH3 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.

  2. Mode specific dynamics of the H2 + CH3 ? H + CH4 reaction studied using quasi-classical trajectory and eight-dimensional quantum dynamics methods.

    PubMed

    Wang, Yan; Li, Jun; Chen, Liuyang; Lu, Yunpeng; Yang, Minghui; Guo, Hua

    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 H2 stretching and CH3 umbrella modes, along with the translational energy, strongly promote the reactivity, while the CH3 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. PMID:26493907

  3. Effective quantum dynamics of two Brownian particles

    NASA Astrophysics Data System (ADS)

    Duarte, O. S.; Caldeira, A. O.

    2009-09-01

    We use the system-plus-reservoir approach to study the quantum dynamics of a bipartite continuous variable system (two generic particles). We present an extension of the traditional model of a bath of oscillators which is capable of inducing an effective coupling between the two parts of the system depending on the choice made for the spectral density of the bath. The coupling is nonlinear in the system variables and an exponential dependence on these variables is imposed in order to guarantee the translational invariance of the model if the two particles are not subject to any external potential. The reduced density operator is obtained by the functional integral method. The dynamical susceptibility of the reservoir is modeled in order to introduce, besides a characteristic frequency, a characteristic length that determines if the effective interaction potential is strong enough to induce entanglement between the particles. Our model provides a criterion of distance for identifying in which cases a common environment can induce entanglement. Three regimes are found: the short distance regime, equivalent to a bilinear system-reservoir coupling, the long distance regime in which the particles act like coupled to independent reservoirs, and the intermediate regime suitable for the competition between decoherence and induced entanglement.

  4. Smooth quantum dynamics of the mixmaster universe

    NASA Astrophysics Data System (ADS)

    Bergeron, Hervé; Czuchry, Ewa; Gazeau, Jean-Pierre; Ma?kiewicz, Przemys?aw; Piechocki, W?odzimierz

    2015-09-01

    We present a new approach to the vacuum Bianchi IX model by combining affine coherent state quantization with Born-Oppenheimer-type adiabatic approximation in the analogy with quantum molecular physics. The analytical treatment is carried out on both quantum and semiclassical levels. Our quantization method by itself generates a specific repulsive potential that resolves the classical singularity. The quantized oscillatory degrees of freedom behave as radiation energy density. The Friedmann-like lowest-energy eigenstates of the system are found to be dynamically stable against small anisotropy perturbations, in contrast to the classical case.

  5. Nuclear Quantum Effects in Liquid Water: A Highly Accurate ab initio Path-Integral Molecular Dynamics Study

    NASA Astrophysics Data System (ADS)

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

    2014-03-01

    In this work, we report highly accurate ab initio path-integral molecular dynamics (AI-PIMD) simulations on liquid water at ambient conditions utilizing the recently developed PBE0+vdW(SC) exchange-correlation functional, which accounts for exact exchange and a self-consistent pairwise treatment of van der Waals (vdW) or dispersion interactions, combined with nuclear quantum effects (via the colored-noise generalized Langevin equation). The importance of each of these effects in the theoretical prediction of the structure of liquid water will be demonstrated by a detailed comparative analysis of the predicted and experimental oxygen-oxygen (O-O), oxygen-hydrogen (O-H), and hydrogen-hydrogen (H-H) radial distribution functions as well as other structural properties. In addition, we will discuss the theoretically obtained proton momentum distribution, computed using the recently developed Feynman path formulation, in light of the experimental deep inelastic neutron scattering (DINS) measurements. DOE: DE-SC0008626, DOE: DE-SC0005180.

  6. Entangled quantum probes for dynamical environmental noise

    NASA Astrophysics Data System (ADS)

    Rossi, Matteo A. C.; Paris, Matteo G. A.

    2015-07-01

    We address the use of entangled qubits as quantum probes to characterize the noise induced by complex environments. In particular, we show that a joint measurement on entangled probes can improve estimation of the correlation time for a broad class of environmental noises compared to sequential strategies involving single-qubit preparation. The enhancement appears when the noise is faster than a threshold value, a regime which may always be achieved by tuning the coupling between the quantum probe and the environment inducing the noise. Our scheme exploits time-dependent sensitivity of quantum systems to decoherence and does not require dynamical control on the probes. We derive the optimal interaction time and the optimal probe preparation, showing that it corresponds to multiqubit Greenberger-Horne-Zeilinger states when entanglement is useful. We also show the robustness of the scheme against depolarization or dephasing of the probe, and discuss simple measurements approaching optimal precision.

  7. Information-theoretical meaning of quantum-dynamical entropy

    NASA Astrophysics Data System (ADS)

    Alicki, Robert

    2002-11-01

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

  8. Dynamical cluster quantum Monte Carlo study of the single-particle spectra of strongly interacting fermion gases

    SciTech Connect

    Su Shiquan; Sheehy, Daniel E.; Moreno, Juana; Jarrell, Mark

    2010-05-15

    We study the single-particle spectral function of resonantly interacting fermions in the unitary regime, as described by the three-dimensional attractive Hubbard model in the dilute limit. Our approach, based on the dynamical cluster approximation and the maximum entropy method, shows the emergence of a gap with decreasing temperature, as reported in recent cold-atom photoemission experiments, for coupling values that span the BEC-BCS crossover. By comparing the behavior of the spectral function to that of the imaginary time dynamical pairing susceptibility, we attribute the development of the gap to the formation of local bound atom pairs.

  9. 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.

  10. Universal quench dynamics of interacting quantum impurity systems

    NASA Astrophysics Data System (ADS)

    Kennes, D. M.; Meden, V.; Vasseur, R.

    2014-09-01

    The equilibrium physics of quantum impurities frequently involves a universal crossover from weak to strong reservoir-impurity coupling, characterized by single-parameter scaling and an energy scale TK (Kondo temperature) that breaks scale invariance. For the noninteracting resonant level model, the nonequilibrium time evolution of the Loschmidt echo after a local quantum quench was recently computed explicitly [R. Vasseur, K. Trinh, S. Haas, and H. Saleur, Phys. Rev. Lett. 110, 240601 (2013), 10.1103/PhysRevLett.110.240601]. It shows single-parameter scaling with variable TKt. Here, we scrutinize whether similar universal dynamics can be observed in various interacting quantum impurity systems. Using density matrix and functional renormalization group approaches, we analyze the time evolution resulting from abruptly coupling two noninteracting Fermi or interacting Luttinger liquid leads via a quantum dot or a direct link. We also consider the case of a single Luttinger liquid lead suddenly coupled to a quantum dot. We investigate whether the field-theory predictions for the universal scaling as well as for the large-time behavior successfully describe the time evolution of the Loschmidt echo and the entanglement entropy of microscopic models. Our study shows that for the considered local quench protocols the above quantum impurity models fall into a class of problems for which the nonequilibrium dynamics can largely be understood based on the knowledge of the corresponding equilibrium physics.

  11. Renormalization group approach to quantum Hamiltonian dynamics

    NASA Astrophysics Data System (ADS)

    G?azek, Stanis?aw D.

    2015-03-01

    Ken Wilson developed powerful renormalization group procedures for constructing effective theories and solving a broad class of difficult physical problems. His insights allowed him to later advance the Hamiltonian approach to quantum dynamics of particles and fields in the Minkowski space-time, motivated by QCD. The latter advances are described in this article, concluding with a remark on Ken's related interest in difficult systemic issues of society.

  12. Spin dynamics and spin freezing at ferromagnetic quantum phase transitions

    NASA Astrophysics Data System (ADS)

    Schmakat, P.; Wagner, M.; Ritz, R.; Bauer, A.; Brando, M.; Deppe, M.; Duncan, W.; Duvinage, C.; Franz, C.; Geibel, C.; Grosche, F. M.; Hirschberger, M.; Hradil, K.; Meven, M.; Neubauer, A.; Schulz, M.; Senyshyn, A.; Süllow, S.; Pedersen, B.; Böni, P.; Pfleiderer, C.

    2015-07-01

    We report selected experimental results on the spin dynamics and spin freezing at ferromagnetic quantum phase transitions to illustrate some of the most prominent escape routes by which ferromagnetic quantum criticality is avoided in real materials. In the transition metal Heusler compound Fe2TiSn we observe evidence for incipient ferromagnetic quantum criticality. High pressure studies in MnSi reveal empirical evidence for a topological non-Fermi liquid state without quantum criticality. Single crystals of the hexagonal Laves phase compound Nb1- y Fe2+ y provide evidence of a ferromagnetic to spin density wave transition as a function of slight compositional changes. Last but not least, neutron depolarisation imaging in CePd1- x Rh x underscore evidence taken from the bulk properties of the formation of a Kondo cluster glass.

  13. Quantum-classical dynamics of wave fields

    SciTech Connect

    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.

  14. 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. PMID:25933746

  15. 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.

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

    SciTech Connect

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

    2013-07-15

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

  17. Quantum dot potentials: Symanzik scaling, resurgent expansions, and quantum dynamics

    SciTech Connect

    Surzhykov, Andrey; Lubasch, Michael; Jentschura, Ulrich D.; Zinn-Justin, Jean

    2006-11-15

    This article is concerned with a special class of the ''double-well-like'' potentials that occur naturally in the analysis of finite quantum systems. Special attention is paid, in particular, to the so-called Fokker-Planck potential, which has a particular property: the perturbation series for the ground-state energy vanishes to all orders in the coupling parameter, but the actual ground-state energy is positive and dominated by instanton configurations of the form exp(-a/g), where a is the instanton action. The instanton effects are most naturally taken into account within the modified Bohr-Sommerfeld quantization conditions whose expansion leads to the generalized perturbative expansions (so-called resurgent expansions) for the energy eigenvalues of the Fokker-Planck potential. Until now, these resurgent expansions have been mainly applied for small values of coupling parameter g, while much less attention has been paid to the strong-coupling regime. In this contribution, we compare the energy values, obtained by directly resumming generalized Bohr-Sommerfeld quantization conditions, to the strong-coupling expansion, for which we determine the first few expansion coefficients in powers of g{sup -2/3}. Detailed calculations are performed for a wide range of coupling parameters g and indicate a considerable overlap between the regions of validity of the weak-coupling resurgent series and of the strong-coupling expansion. Apart from the analysis of the energy spectrum of the Fokker-Planck Hamiltonian, we also briefly discuss the computation of its eigenfunctions. These eigenfunctions may be utilized for the numerical integration of the (single-particle) time-dependent Schroedinger equation and, hence, for studying the dynamical evolution of the wave packets in the double-well-like potentials.

  18. 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.

  19. 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, by virtue of mathematical and computational models that may be transferred from the macroscopic domain to the microscopic. A consequence of this multi-faceted thesis is that there may be mature analytical tools and techniques that have heretofore not been adequately recognized for their value to quantum physics. These may include adaptations of neural networks, cellular automata, chaotic attractors, and parallel processing systems. Conceptual and practical architectures are presented for the development of software and hardware environments to employ massively parallel computing for the modeling of large populations of dynamic processes.

  20. 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.

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

    NASA Technical Reports Server (NTRS)

    Wang, Dunyou

    2003-01-01

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

  2. Relativistic Quantum Metrology in Open System Dynamics

    PubMed Central

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

    2015-01-01

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

  3. Relativistic quantum metrology in open system dynamics.

    PubMed

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

    2015-01-01

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

  4. 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

    2016-03-01

    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

  5. Excited State Quantum-Classical Molecular Dynamics

    NASA Astrophysics Data System (ADS)

    Krstic, Predrag

    2005-05-01

    The development of a new theoretical, algorithmic, and computational framework is reported describing the corresponding excited state many-body dynamics by applying multiphysics described by classical equations of motion for nuclei and Hartree-Fock/Multi-Configuration Hartree-Fock and multiresolution techniques for solving the quantum part of the problem (i.e. the motion of the electrons). We primarily have in mind reactive and electron-transition dynamics which involves molecular clusters, containing hundreds of atoms, perturbed by a slow ionic/atomic/molecular projectile, with possible applications in plasma-surface interactions, cluster physics, chemistry and biotechnology. The validation of the developed technique is performed at three-body systems. Application to the transition dynamics in small carbon clusters and hydrocarbons perturbed by slow carbon ions resolves some long-standing issues in the ion-surface interactions in fusion tokamaks.

  6. Relaxation dynamics of a fermionic quantum gas with high spin

    NASA Astrophysics Data System (ADS)

    Flaeschner, Nick; Krauser, Jasper; Sengstock, Klaus; Becker, Christoph; Ebling, Ulrich; Lewenstein, Maciej; Eckardt, Andre

    2014-05-01

    The relaxation of a closed quantum system constitutes a fundamental question in many-body physics. We present a detailed study of relaxation dynamics in a fermionic quantum gas of 40 K atoms with high spin. The fermions are initially prepared far from equilibrium occupying only a few spin states. This induces a complex relaxation dynamics towards an equal spin population; meanwhile the whole spin system provides a bath for the thermalization for its individual spin subsystems. Our experimental results yield a good agreement with a kinetic Boltzmann equation, derived from a microscopic approach without free parameters. We identify several collisional processes governing the dynamics on fully different time scales and demonstrate the high experimental control by tuning the crucial parameters of the system, e.g. density and magnetic field. Our results open the path to engineering an open system with controllable dissipation into empty subsystems.

  7. Boundary dynamics and topology change in quantum mechanics

    NASA Astrophysics Data System (ADS)

    Pérez-Pardo, J. M.; Barbero-Liñán, M.; Ibort, A.

    2015-06-01

    We show how to use boundary conditions to drive the evolution on a quantum mechanical system. We will see how this problem can be expressed in terms of a time-dependent Schrödinger equation. In particular, we will need the theory of self-adjoint extensions of differential operators in manifolds with boundary. An introduction of the latter as well as meaningful examples will be given. It is known that different boundary conditions can be used to describe different topologies of the associated quantum systems. We will use the previous results to study the topology change and to obtain necessary conditions to accomplish it in a dynamical way.

  8. 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.

  9. Oscillatory Dynamics and Non-Markovian Memory in Dissipative Quantum Systems

    NASA Astrophysics Data System (ADS)

    Kennes, D. M.; Kashuba, O.; Pletyukhov, M.; Schoeller, H.; Meden, V.

    2013-03-01

    The nonequilibrium dynamics of a small quantum system coupled to a dissipative environment is studied. We show that (i) the oscillatory dynamics close to a coherent-to-incoherent transition is significantly different from the one of the classical damped harmonic oscillator and that (ii) non-Markovian memory plays a prominent role in the time evolution after a quantum quench.

  10. A quantum molecular dynamics study of the properties of NO+(H2O)n clusters

    NASA Astrophysics Data System (ADS)

    Ye, Ling; Cheng, Hai-Ping

    1998-02-01

    The structures and dynamics of NO+(H2O)n, with n=1,2,3, have been studied using first principles Born-Oppenheimer molecular dynamics (BOMD) performed in the framework of density functional theory (DFT) with a generalized gradient approximation (GGA). The ground-state structure of NO+(H2O), in which a relatively weak bond connects NO+ and H2O, is shown to be floppy along certain degrees of freedom. When a second water molecule is added, a new solvation shell is formed via a hydrogen bond. Our investigations indicate that a third water molecule attaches to the first water molecule and completes the second solvation shell. The hydration energies are found to be 1.31, 0.87, and 0.77 eV for n=1,2,3, respectively. The vibrational spectra at room temperature are calculated for NO+, and all three hydrated clusters. Compared to an isolated NO+ ion, a redshift of 120-200 cm-1 is observed for the N-O vibrational mode in NO+(H2O)n. For n=2, new peaks, identified as O-H stretches of the first H2O molecule, appear below the O-H stretch in the second H2O molecule. The spectrum of NO+(H2O)3, which maintains the most important features in NO+(H2O)2, indicates the presence of a complete solvation shell. Our studies suggest that the BOMD method is an efficient method for finding the optimal geometry of NO+(H2O)n clusters. More importantly, BOMD simulations allow for studies of dynamical and thermodynamical properties of these clusters at finite temperature, which mimics the physical conditions in which these clusters are found in nature and in the laboratory.

  11. Open quantum reaction-diffusion dynamics: Absorbing states and relaxation.

    PubMed

    van Horssen, Merlijn; Garrahan, Juan P

    2015-03-01

    We consider an extension of classical stochastic reaction-diffusion (RD) dynamics to open quantum systems. We study a class of models of hard-core particles on a one-dimensional lattice whose dynamics is generated by a quantum master operator. Particle hopping is coherent while reactions, such as pair annihilation or pair coalescence, are dissipative. These are quantum open generalizations of the A+A→⌀ and A+A→A classical RD models. We characterize the relaxation of the state towards the stationary regime via a decomposition of the system Hilbert space into transient and recurrent subspaces. We provide a complete classification of the structure of the recurrent subspace (and the nonequilibrium steady states) in terms of the dark states associated to the quantum master operator and its general spectral properties. We also show that, in one dimension, relaxation towards these absorbing dark states is slower than that predicted by a mean-field analysis due to fluctuation effects, in analogy with what occurs in classical RD systems. Numerical simulations of small systems suggest that the decay of the density in one dimension, in both the open quantum A+A→⌀ and A+A→A systems, behaves asymptotically as t-b with 1/2

  12. Quantum Fragment Based ab Initio Molecular Dynamics for Proteins.

    PubMed

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

    2015-12-01

    Developing ab initio molecular dynamics (AIMD) methods for practical application in protein dynamics is of significant interest. Due to the large size of biomolecules, applying standard quantum chemical methods to compute energies for dynamic simulation is computationally prohibitive. In this work, a fragment based ab initio molecular dynamics approach is presented for practical application in protein dynamics study. In this approach, the energy and forces of the protein are calculated by a recently developed electrostatically embedded generalized molecular fractionation with conjugate caps (EE-GMFCC) method. For simulation in explicit solvent, mechanical embedding is introduced to treat protein interaction with explicit water molecules. This AIMD approach has been applied to MD simulations of a small benchmark protein Trpcage (with 20 residues and 304 atoms) in both the gas phase and in solution. Comparison to the simulation result using the AMBER force field shows that the AIMD gives a more stable protein structure in the simulation, indicating that quantum chemical energy is more reliable. Importantly, the present fragment-based AIMD simulation captures quantum effects including electrostatic polarization and charge transfer that are missing in standard classical MD simulations. The current approach is linear-scaling, trivially parallel, and applicable to performing the AIMD simulation of proteins with a large size. PMID:26642993

  13. Quantum equivalence of a driven triple-well Van der Pol oscillator: A QTM study

    NASA Astrophysics Data System (ADS)

    Chakraborty, Debdutta; Chattaraj, Pratim Kumar

    2014-06-01

    A quantum mechanical analogue of the classically chaotic triple-well oscillator under the influence of an external field and parametric excitation has been studied by using the quantum theory of motion. The on the fly calculations show the correspondence between some dynamical aspects of the classical and quantum oscillators along with a strictly quantum mechanical behaviour in case of diffusion and tunneling. Suitable external conditions have been obtained which can either assist or suppress the movement of quantum particles from one well to another. Quantum interference effects play a critical role in determining the nature of the quantum dynamics and in the presence of strong coupling to the external forces, quantum interference effects reduce drastically leading to decoherence of the quantum wave packet. In such situations, quantum dynamical features qualitatively resemble the corresponding classical dynamical behaviour and a correspondence between classical and quantum dynamics is obtained.

  14. 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.

  15. 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

  16. 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.

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

    NASA Astrophysics Data System (ADS)

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

    2015-09-01

    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.

  18. Quantum resource studied from the perspective of quantum state superposition

    NASA Astrophysics Data System (ADS)

    Wu, Chengjun; Li, Junhui; Luo, Bin; Guo, Hong

    2015-11-01

    Quantum resources, such as discord and entanglement, are crucial in quantum information processing. In this paper, quantum resources are studied from the aspect of quantum state superposition. We define the local superposition (LS) as the superposition between basis of single part, and nonlocal superposition (NLS) as the superposition between product basis of multiple parts. For quantum resource with nonzero LS, quantum operation must be introduced to prepare it, and for quantum resource with nonzero NLS, nonlocal quantum operation must be introduced to prepare it. We prove that LS vanishes if and only if the state is classical and NLS vanishes if and only if the state is separable. From this superposition aspect, quantum resources are categorized as superpositions existing in different parts. These results are helpful to study quantum resources from a unified frame.

  19. 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.

  20. 5D quantum dynamics of the H2@SWNT system: Quantitative study of the rotational-translational coupling

    NASA Astrophysics Data System (ADS)

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

    2015-02-01

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

  1. Dynamics of correlations in two-dimensional quantum spin models with long-range interactions: a phase-space Monte-Carlo study

    NASA Astrophysics Data System (ADS)

    Schachenmayer, J.; Pikovski, A.; Rey, A. M.

    2015-06-01

    Interacting quantum spin models are remarkably useful for describing different types of physical, chemical, and biological systems. Significant understanding of their equilibrium properties has been achieved to date, especially for the case of spin models with short-range couplings. However, progress toward the development of a comparable understanding in long-range interacting models, in particular out-of-equilibrium, remains limited. In a recent work, we proposed a semiclassical numerical method to study spin models, the discrete truncated Wigner approximation (DTWA), and demonstrated its capability to correctly capture the dynamics of one- and two-point correlations in one-dimensional (1D) systems. Here we go one step forward and use the DTWA method to study the dynamics of correlations in two-dimensional (2D) systems with many spins and different types of long-range couplings, in regimes where other numerical methods are generally unreliable. We compute spatial and time-dependent correlations for spin-couplings that decay with distance as a power-law and determine the velocity at which correlations propagate through the system. Sharp changes in the behavior of those velocities are found as a function of the power-law decay exponent. Our predictions are relevant for a broad range of systems including solid state materials, atom-photon systems and ultracold gases of polar molecules, trapped ions, Rydberg, and magnetic atoms. We validate the DTWA predictions for small 2D systems and 1D systems, but ultimately, in the spirt of quantum simulation, experiments will be needed to confirm our predictions for large 2D systems.

  2. Diffusion and interactions of carbon dioxide and oxygen in the vicinity of the active site of Rubisco: Molecular dynamics and quantum chemical studies

    NASA Astrophysics Data System (ADS)

    El-Hendawy, Morad M.; Garate, José-Antonio; English, Niall J.; O'Reilly, Stephen; Mooney, Damian A.

    2012-10-01

    Molecular dynamics (MD) at the molecular mechanical level and geometry optimisation at the quantum mechanical level have been performed to investigate the transport and fixation of oxygen and carbon dioxide in the cavity of ribulose-1,5-bisphosphate carboxylase/oxygenase, or Rubisco. Multiple MD simulations have been carried out to study the diffusive behaviour of O2 and CO2 molecules from the Mg2+ cation in Rubisco at 298 K and 1 bar, being one step in the overall process of carboxylation/oxygenation in Rubisco. In addition to this work, in order to gain additional perspective on the role of chemical reaction rates and thermodynamics, oxygen, and carbon dioxide uptake mechanisms have also been investigated by the aid of quantum chemical calculations. The results indicate that the activation barrier for carboxylation is slightly lower than that of oxygenation. This agrees qualitatively with experimental findings, and rationalises the observed competition between both catalytic processes in nature. Finally, the longer-lived persistence of CO2 in the vicinity of the active centre (i.e., slower self-diffusion) may serve to explain, in part, why carboxylation is the more kinetically favoured on an overall basis compared to oxygenation.

  3. 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.

  4. 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.

  5. 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.

  6. 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.

  7. 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.

  8. Nonlinear gain dynamics of quantum dot optical amplifiers

    NASA Astrophysics Data System (ADS)

    Wegert, Miriam; Majer, Niels; Lüdge, Kathy; Dommers-Völkel, Sabine; Gomis-Bresco, Jordi; Knorr, Andreas; Woggon, Ulrike; Schöll, Eckehard

    2011-01-01

    In this work, the ultrafast gain dynamics of a quantum dot (QD)-based semiconductor optical amplifier (SOA) is modeled on the basis of semiconductor Bloch equations that include microscopically calculated nonlinear scattering rates between QD carriers and the surrounding carrier reservoir. This enables us to separately study the dynamics of electrons and holes inside the device as well as the coherent effects related to the fast polarization dynamics. We show that the optical pulse power and the dephasing time of the polarization mainly affect the gain depletion inside the active region, while the electric injection current density and thus the internal carrier dynamics influence the gain recovery. We observe that carrier-carrier scattering is the source of desynchronized behavior of electrons and holes in the recovery dynamics of QD-based SOAs. The amplification of pulse trains in the SOA predicted by our model agrees well with experimental data.

  9. Quantum dynamics of the damped harmonic oscillator

    NASA Astrophysics Data System (ADS)

    Philbin, T. G.

    2012-08-01

    The quantum theory of the damped harmonic oscillator has been a subject of continual investigation since the 1930s. The obstacle to quantization created by the dissipation of energy is usually dealt with by including a discrete set of additional harmonic oscillators as a reservoir. But a discrete reservoir cannot directly yield dynamics such as Ohmic damping (proportional to velocity) of the oscillator of interest. By using a continuum of oscillators as a reservoir, we canonically quantize the harmonic oscillator with Ohmic damping and also with general damping behaviour. The dynamics of a damped oscillator is determined by an arbitrary effective susceptibility that obeys the Kramers-Kronig relations. This approach offers an alternative description of nano-mechanical oscillators and opto-mechanical systems.

  10. Quantum dynamics of the photostability of pyrazine.

    PubMed

    Sala, Matthieu; Guérin, Stéphane; Gatti, Fabien

    2015-11-28

    We investigate the radiationless decay of photoexcited pyrazine to its ground electronic state using multireference electronic structure and quantum dynamics calculations. We construct a quadratic vibronic coupling Hamiltonian, including the four lowest electronic states and ten vibrational modes, by fitting to more than 5000 ab initio points. We then use this model to simulate the non-adiabatic excited state dynamics of the molecule using the multi-configuration time-dependent Hartree method. On the basis of these calculations, we propose a new mechanism for this decay process involving a conical intersection between the Au(n?*) state and the ground state. After excitation to the B2u(??*) state, the molecule decays to both the B3u(n?*) and Au(n?*) states on an ultrashort timescale of approximately 20 fs. The radiationless decay to the ground state then occurs from the Au(n?*) state on a much longer timescale. PMID:26381824

  11. 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

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

    PubMed

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

    2015-03-24

    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

  13. 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.

  14. 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

  15. Melting and lattice dynamics of sodium at high pressures. Ab initio quantum molecular-dynamics analysis

    SciTech Connect

    Lepeshkin, S. V.; Magnitskaya, M. V.; Matsko, N. L.; Maksimov, E. G.

    2012-07-15

    The melting and lattice dynamics of sodium are studied by quantum molecular dynamics simulation, i.e., with allowance for anharmonicity, at pressures up to 1 Mbar and temperatures up to 1000 K. The simulation results agree well with the experimental data and our earlier calculation performed ab initio in the quasi-harmonic approximation. The simulation results demonstrate that anharmonic interactions weakly affect the melting curve and the phonon frequencies of Na up to near-melting temperatures.

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

    NASA Astrophysics Data System (ADS)

    Benatti, Fabio; Floreanini, Roberto; Scholes, Greg

    2012-08-01

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

  17. Non-equilibrium dynamics of artificial quantum matter

    NASA Astrophysics Data System (ADS)

    Babadi, Mehrtash

    The rapid progress of the field of ultracold atoms during the past two decades has set new milestones in our control over matter. By cooling dilute atomic gases and molecules to nano-Kelvin temperatures, novel quantum mechanical states of matter can be realized and studied on a table-top experimental setup while bulk matter can be tailored to faithfully simulate abstract theoretical models. Two of such models which have witnessed significant experimental and theoretical attention are (1) the two-component Fermi gas with resonant s-wave interactions, and (2) the single-component Fermi gas with dipole-dipole interactions. This thesis is devoted to studying the non-equilibrium collective dynamics of these systems using the general framework of quantum kinetic theory. We present a concise review of the utilized mathematical methods in the first two chapters, including the Schwinger-Keldysh formalism of non-equilibrium quantum fields, two-particle irreducible (2PI) effective actions and the framework of quantum kinetic theory. We study the collective dynamics of the dipolar Fermi gas in a quasi-two-dimensional optical trap in chapter 3 and provide a detailed account of its dynamical crossover from the collisionless to the hydrodynamical regime. Chapter 4 is devoted to studying the dynamics of the attractive Fermi gas in the normal phase. Starting from the self-consistent T-matrix (pairing fluctuation) approximation, we systematically derive a set of quantum kinetic equations and show that they provide a globally valid description of the dynamics of the attractive Fermi gas, ranging from the weak-coupling Fermi liquid phase to the intermediate non-Fermi liquid pairing pseudogap regime and finally the strong-coupling Bose liquid phase. The shortcomings of the self-consistent T-matrix approximation in two spatial dimensions are discussed along with a proposal to overcome its unphysical behaviors. The developed kinetic formalism is finally utilized to reproduce and interpret the findings of a recent experiment done on the collective dynamics of trapped two-dimensional ultracold gases.

  18. Dynamical evolutions and coherences in a quantum heat engine

    NASA Astrophysics Data System (ADS)

    Osman, Kariman I.; Joshi, Amitabh

    2014-09-01

    The effect of spontaneously generated coherence (SGC) on the quantum heat engine (QHE) consisting of a laser system is studied in terms of its dynamical evolution and the generation of coherences. The QHE is coupled to the two thermal photon reservoirs, a squeezed thermal bath as well as to a cavity mode. The coherence associated with the transition interacting with squeezed reservoir and the average thermal photon number of the hot (as well as cold) reservoir shows a non monotonous behavior between them. The dynamics along with generated coherences of the system and the laser power emitted depend sensitively on the hot, cold and squeezed reservoir parameters.

  19. Nuclear spin dynamics in double quantum dots: Multistability, dynamical polarization, criticality, and entanglement

    NASA Astrophysics Data System (ADS)

    Schuetz, M. J. A.; Kessler, E. M.; Vandersypen, L. M. K.; Cirac, J. I.; Giedke, G.

    2014-05-01

    We theoretically study the nuclear spin dynamics driven by electron transport and hyperfine interaction in an electrically defined double quantum dot in the Pauli-blockade regime. We derive a master-equation-based framework and show that the coupled electron-nuclear system displays an instability towards the buildup of large nuclear spin polarization gradients in the two quantum dots. In the presence of such inhomogeneous magnetic fields, a quantum interference effect in the collective hyperfine coupling results in sizable nuclear spin entanglement between the two quantum dots in the steady state of the evolution. We investigate this effect using analytical and numerical techniques, and demonstrate its robustness under various types of imperfections.

  20. Quantum control of charge carrier dynamics in layered semiconductor heterostructures

    NASA Astrophysics Data System (ADS)

    Shuford, Kevin Lee

    This dissertation presents theoretical studies of charge carrier dynamics in layered semiconductor heterostructures. Carrier dynamics are investigated by solving the Schrodinger equation numerically on a grid. Control methods are used to discover laser pulses that actively manipulate and control dynamics in quantum well systems. Results indicate that a wide array of possible target objectives can be achieved successfully using simple, experimentally feasible electric fields. A tailored laser pulse can drive an electronic wave packet to maximum overlap with a target distribution at a specified time. A genetic algorithm is used to determine the optimal parameters of the excitation pulse. The robustness of the results is analyzed by considering fluctuations in the do field, two types of sample defects, and environmental coupling. In all cases studied, the genetic algorithm can re-optimize the laser field to achieve the control objective. The effects of Coulomb interactions with regard to controlling wave packets in quantum wells are investigated. The goal is to clarify the extent that the attraction between electrons and holes affects control. The primary effect is to modify the energy splittings, which induces small changes in oscillation period and frequency of the wave packet. The results show that the interaction does not substantially affect the control, yet can alter dynamics in some cases. Quantum wells are sources of controllable radiation. Oscillating wave packets in the conduction band typically radiate in the Terahertz frequency regime. The frequency and amplitude of the radiation is tunable by altering excitation conditions. Terahertz fields can be designed by controlling the characteristics of the emission, and used as excitation sources for other applications. Electronic population can be switched adiabatically between quantum wells. A time-dependent do field guides an initial state along a smooth path to a target state. The general requirements for adiabaticity are determined. Successfully meeting the requirements produces a pure state that evolves adiabatically to the final state. This procedure provides an effective method for adiabatic passage with smooth transitions, selectivity, and reversibility.

  1. 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.

  2. Thermalization and dynamic phase transition of quantum spins

    NASA Astrophysics Data System (ADS)

    Babadi, Mehrtash; Demler, Eugene; Knap, Michael

    2015-03-01

    We develop a controlled field theoretic technique for studying far-from-equilibrium dynamics of interacting quantum spins. This is achieved by combining the Majorana fermion representation of spins and 1/N expansion of the two-particle irreducible effective action (2PI-EA). We use the technique to study the relaxation dynamics of quantum spin spirals in the Heisenberg model. The non-equilibrium magnetization and spin correlations are found by solving the Kadanoff-Baym and Bethe-Salpeter equations resulting from the 1/N expansion of the 2PI-EA to the next-to-leading order. In three dimensions, we identify a dynamic phase transition in the steady state magnetization for spiral states near the Neél order. We further find a dynamical stabilization of the initial out-of-plane ordering instability in the course of the relaxation dynamics, in contrast to the linear response analysis. M.B. was supported by IQIM, an NSF Physics Frontiers Center. MK an ED acknowledge support from Harvard-MIT CUA, ARO-MURI Quism program, ARO-MURI on Atomtronics, as well as the Austrian Science Fund (FWF) Project No. J 3361-N20.

  3. 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.

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

    NASA Astrophysics Data System (ADS)

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

    2014-12-01

    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.

  5. 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.

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

    PubMed

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

    2014-12-21

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

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

    NASA Astrophysics Data System (ADS)

    Gu, Bing; Garashchuk, Sophya

    2015-12-01

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

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

    NASA Astrophysics Data System (ADS)

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

    2014-10-01

    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.

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

    PubMed

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

    2014-01-01

    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

  10. 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

  11. 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].

  12. 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

    2016-01-01

    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

  13. 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.

  14. Geometric reduction of dynamical nonlocality in nanoscale quantum circuits

    PubMed Central

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

    2016-01-01

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

  15. Dynamics of fractionalization in quantum spin liquids

    NASA Astrophysics Data System (ADS)

    Knolle, J.; Kovrizhin, D. L.; Chalker, J. T.; Moessner, R.

    2015-09-01

    We present the theory of dynamical spin response for the Kitaev honeycomb model, obtaining exact results for the structure factor (SF) in gapped and gapless, Abelian and non-Abelian quantum spin-liquid (QSL) phases. We also describe the advances in methodology necessary to compute these results. The structure factor shows signatures of spin fractionalization into emergent quasiparticles: Majorana fermions and fluxes of Z2 gauge field. In addition to a broad continuum from spin fractionalization, we find sharp (? -function) features in the response. These arise in two distinct ways: from excited states containing only (static) fluxes and no (mobile) fermions, and from excited states in which fermions are bound to fluxes. The SF is markedly different in Abelian and non-Abelian QSLs, and bound fermion-flux composites appear only in the non-Abelian phase.

  16. Hidden symmetries of dynamics in classical and quantum physics

    NASA Astrophysics Data System (ADS)

    Cariglia, Marco

    2014-10-01

    This article reviews the role of hidden symmetries of dynamics in the study of physical systems, from the basic concepts of symmetries in phase space to the forefront of current research. Such symmetries emerge naturally in the description of physical systems as varied as nonrelativistic, relativistic, with or without gravity, classical or quantum, and are related to the existence of conserved quantities of the dynamics and integrability. In recent years their study has grown intensively, due to the discovery of nontrivial examples that apply to different types of theories and different numbers of dimensions. Applications encompass the study of integrable systems such as spinning tops, the Calogero model, systems described by the Lax equation, the physics of higher-dimensional black holes, the Dirac equation, and supergravity with and without fluxes, providing a tool to probe the dynamics of nonlinear systems.

  17. New methods for quantum mechanical reaction dynamics

    SciTech Connect

    Thompson, W.H. |

    1996-12-01

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

  18. An Integrated Hierarchical Dynamic Quantum Secret Sharing Protocol

    NASA Astrophysics Data System (ADS)

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

    2015-09-01

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

  19. New Surface Hopping Methods in Quantum Dynamics

    NASA Astrophysics Data System (ADS)

    Qi, Peng

    In molecular dynamics, the Born-Oppenheimer approximation yields a system of Schrodinger equations to characterize the evolution of the wave functions that can describe quantum transitions-referred as surface hopping-between different electronic potential energy surfaces. In this work, we develop three numerical methods for solving the so-called surface hopping problem. The first one is an Eulerian surface hopping method for the system of Schrodinger equations with conical crossing potentials. It is based on the semi-classical approximation governed by the Liouville equations, which are valid away from the conical crossing manifold. At the crossing manifold, electrons hop to another energy level with the probability determined by the Landau-Zener formula. This is formulated as a hopping condition for flux, which is then built into the numerical flux for solving the underlying Liouville equation for each energy level. The advantage of an Eulerian method is that it relies on a fixed number of partial differential equations with a uniform in time computational accuracy. The second one is a new method to compute the transition rate between the energy surfaces, which can be used for solving the system of Schrodinger equations with thin barriers. This method generalizes the first method, which relies on the Landau-Zener formula to obtain the transition coefficients. The third one is a hybrid method coupling a Schrodinger solver and a Gaussian beam method for the numerical simulation of quantum tunneling through surface hopping across electronic potential energy surfaces. The idea is to use a Schrodinger solver near potential barriers or zones where potential energy surfaces cross, and a Gaussian beam method-which is much more efficient than a direct Schrodinger solver-elsewhere. Numerical examples show that this method indeed captures quantum tunneling and surface hopping accurately, with a computational cost much lower than a direct quantum solver in the entire domain. In Chapter 5, the derivation of the Landau-Zener formula for a two-colliding-atom system is discussed in details. The use of the Wigner transform provides a clearer explanation of the limiting process. An interesting third order ODE system is solved numerically and analytically. A numerical way to generalize the Landau-Zener formula to include the interference phenomena is also explained with numerical examples.

  20. 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 ...

  1. Hydrated electron: quantum simulation of structure, spectroscopy, and dynamics

    SciTech Connect

    Rossky, P.J.; Schnitker, J.

    1988-07-28

    The rapidly advancing ability to study quantum mechanical behavior in condensed phase systems via molecular-level simulation is discussed and illustrated in the context of the hydrated electron system. The recently developed models and techniques are outlined, and applications to equilibrium structure, steady-state optical spectroscopy, and aspects of electronic relaxation dynamics are described. The a priori simulation approach reveals not only an average structure consistent with earlier inferences from experiment but also significant fluctuations which are demonstrated to play a critical role in determining the energetic distribution of electronic states and the characteristic, featureless absorption spectrum. Studies of the transient electronic relaxation of initially created excess electrons in water via electronically adiabatic dynamics are presented which permit direct contact with ultrafast time-resolved, optical spectra. The results indicate that the dynamics of electron solvation per se does not dominate the experimentally observed rate of appearance of the equilibrium hydrated species.

  2. The Cracking of N-Heptane in the Gas Phase State and in the HZSM-5 Zeolite: A Quantum Molecular Dynamics Study

    SciTech Connect

    Zaragoza, I P.; Santamaria, Ruben

    2002-10-10

    Quantum molecular dynamics is used to investigate the cracking of a representative hydrocarbon of the paraffin family (n-heptane), analyzing the effects of temperature in the fragmentation of n-heptane when this compound is in the gas phase and inside a typical industrial catalyst (zeolite HZSM-5). The hydrocarbon structural and electronic features in the two environments are determined and compared. The results substantiate current views and exhibit the basic aspects in the cracking of n-heptane.

  3. Protected Quantum Computing: Interleaving Gate Operations with Dynamical Decoupling Sequences

    NASA Astrophysics Data System (ADS)

    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.

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

    PubMed

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

    2014-02-01

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

  5. Correlation functions and conditioned quantum dynamics in photodetection theory

    NASA Astrophysics Data System (ADS)

    Xu, Qing; Greplova, Eliska; Julsgaard, Brian; Mølmer, Klaus

    2015-12-01

    Correlations in photodetection signals from quantum light sources are conventionally calculated by application of the source master equation and the quantum regression theorem. In this article we show how the conditioned dynamics, associated with the quantum theory of measurements, allows calculations and offers interpretations of the behavior of the same quantities. Our theory is illustrated for photon counting and field-amplitude measurements, and we show, in particular, how transient correlations between field-amplitude measurements and later photon counting events can be accounted for by a recently developed theory of past quantum states of a monitored quantum system.

  6. 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.

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

    SciTech Connect

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

    2007-12-15

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

  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. Confined quantum Zeno dynamics of a watched atomic arrow

    NASA Astrophysics Data System (ADS)

    Signoles, Adrien; Facon, Adrien; Grosso, Dorian; Dotsenko, Igor; Haroche, Serge; Raimond, Jean-Michel; Brune, Michel; Gleyzes, Sébastien

    2014-10-01

    In a quantum world, a watched arrow never moves. This is the quantum Zeno effect. Repeatedly asking a quantum system `are you still in your initial state?' blocks its coherent evolution through measurement back-action. Quantum Zeno dynamics (QZD; refs , ) gives more freedom to the system. Instead of pinning it to a single state, it sets a border in its evolution space. Repeatedly asking the system `are you beyond the border?' makes this limit impenetrable. As the border can be designed by choosing the measured observable, QZD allows one to dynamically tailor the system's Hilbert space. Recent proposals, particularly in the cavity quantum electrodynamics context, highlight the interest of QZD for quantum state engineering tasks, which are the key to quantum-enabled technologies and quantum information processing. We report the observation of QZD in the 51-dimensional Hilbert space of a large angular momentum J = 25. Continuous selective interrogation limits the evolution of this angular momentum to an adjustable multi-dimensional subspace. This confined dynamics leads to the production of non-classical `Schrödinger cat' states, quantum superpositions of angular momenta pointing in different directions. These states are promising for sensitive metrology of electric and magnetic fields. This QZD approach could also be generalized to cavity and circuit quantum electrodynamics experiments by replacing the angular momentum with a photonic harmonic oscillator.

  11. 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

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

    NASA Astrophysics Data System (ADS)

    Sun, Zhaopeng; Yang, Chuanlu; Zheng, Yujun

    2015-12-01

    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 H 3+ ion is rotationally excited, the spatial distribution of product fragments will become well converged.

  13. Quantum Phase Transition and Universal Dynamics in the Rabi Model.

    PubMed

    Hwang, Myung-Joong; Puebla, Ricardo; Plenio, Martin B

    2015-10-30

    We consider the Rabi Hamiltonian, which exhibits a quantum phase transition (QPT) despite consisting only of a single-mode cavity field and a two-level atom. We prove QPT by deriving an exact solution in the limit where the atomic transition frequency in the unit of the cavity frequency tends to infinity. The effect of a finite transition frequency is studied by analytically calculating finite-frequency scaling exponents as well as performing a numerically exact diagonalization. Going beyond this equilibrium QPT setting, we prove that the dynamics under slow quenches in the vicinity of the critical point is universal; that is, the dynamics is completely characterized by critical exponents. Our analysis demonstrates that the Kibble-Zurek mechanism can precisely predict the universal scaling of residual energy for a model without spatial degrees of freedom. Moreover, we find that the onset of the universal dynamics can be observed even with a finite transition frequency. PMID:26565443

  14. Quantum dynamics of two quantum dots coupled through localized plasmons: An intuitive and accurate quantum optics approach using quasinormal modes

    NASA Astrophysics Data System (ADS)

    Ge, Rong-Chun; Hughes, Stephen

    2015-11-01

    We study the quantum dynamics of two quantum dots (QDs) or artificial atoms coupled through the fundamental localized plasmon of a gold nanorod resonator. We derive an intuitive and efficient time-local master equation, in which the effect of the metal nanorod is taken into consideration self-consistently using a quasinormal mode (QNM) expansion technique of the photon Green function. Our efficient QNM technique offers an alternative and more powerful approach over the standard Jaynes-Cummings model, where the radiative decay, nonradiative decay, and spectral reshaping effect of the electromagnetic environment is rigorously included in a clear and transparent way. We also show how one can use our approach to compliment the approximate Jaynes-Cummings model in certain spatial regimes where it is deemed to be valid. We then present a study of the quantum dynamics and photoluminescence spectra of the two plasmon-coupled QDs. We first explore the non-Markovian regime, which is found to be important only on the ultrashort time scale of the plasmon mode which is about 40 fs. For the field free evolution case of excited QDs near the nanorod, we demonstrate how spatially separated QDs can be effectively coupled through the plasmon resonance and we show how frequencies away from the plasmon resonance can be more effective for coherently coupling the QDs. Despite the strong inherent dissipation of gold nanoresonators, we show that qubit entanglements as large as 0.7 can be achieved from an initially separate state, which has been limited to less than 0.5 in previous work for weakly coupled reservoirs. We also study the superradiance and subradiance decay dynamics of the QD pair. Finally, we investigate the rich quantum dynamics of QDs that are incoherently pumped, and study the polarization dependent behavior of the emitted photoluminescence spectrum where a double-resonance structure is observed due to the strong photon exchange interactions. Our general quantum plasmonics formalism can easily be extended to include multiple QDs interacting through the QNMs of metallic resonator structures, fully accounting for radiative and nonradiative coupling, as well as nonlinear light-matter interaction processes.

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

    NASA Astrophysics Data System (ADS)

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

    2015-11-01

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

  16. 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.

  17. Dynamics of multipartite quantum correlations in the qubit-reservoir system

    NASA Astrophysics Data System (ADS)

    Guo, Jin-Liang; Mi, Ying-Juan

    2014-02-01

    We study the dynamics of multipartite quantum correlations in terms of genuinely multipartite (GM) concurrence and global quantum discord in an N qubits system interacting with independent reservoirs. For the initial mixed GHZ-like state, we show that the multipartite quantum correlations initially in the qubits system can be completely transferred to the reservoirs. During this process, the GM entanglement exhibits sudden death for qubits and sudden birth for reservoirs, but the global quantum discord presents the asymptotic behavior. In this sense, the global quantum discord is more robust than GM entanglement in the evolution process. We put research emphasis on the effects induced by the amplitude ? of the initial state, purity p and the qubits number N. In addition, a sharp comparison between the dynamics of GM entanglement and that of global quantum discord in both Markovian and non-Markovian regimes is made.

  18. 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 highlight the challenges posed by various conditions such as a time-dependent external field, the strength of the subsystem-bath coupling, and the degree of asymmetry on the accuracy of the PBME and FB algorithms.

  19. Dynamically disordered quantum walk as a maximal entanglement generator.

    PubMed

    Vieira, Rafael; Amorim, Edgard P M; Rigolin, Gustavo

    2013-11-01

    We show that the entanglement between the internal (spin) and external (position) degrees of freedom of a qubit in a random (dynamically disordered) one-dimensional discrete time quantum random walk (QRW) achieves its maximal possible value asymptotically in the number of steps, outperforming the entanglement attained by using ordered QRW. The disorder is modeled by introducing an extra random aspect to QRW, a classical coin that randomly dictates which quantum coin drives the system's time evolution. We also show that maximal entanglement is achieved independently of the initial state of the walker, study the number of steps the system must move to be within a small fixed neighborhood of its asymptotic limit, and propose two experiments where these ideas can be tested. PMID:24237496

  20. Quantum tomography meets dynamical systems and bifurcations theory

    SciTech Connect

    Goyeneche, D.; Torre, A. C. de la

    2014-06-01

    A powerful tool for studying geometrical problems in Hilbert spaces is developed. We demonstrate the convergence and robustness of our method in every dimension by considering dynamical systems theory. This method provides numerical solutions to hard problems involving many coupled nonlinear equations in low and high dimensions (e.g., quantum tomography problem, existence and classification of Pauli partners, mutually unbiased bases, complex Hadamard matrices, equiangular tight frames, etc.). Additionally, this tool can be used to find analytical solutions and also to implicitly prove the existence of solutions. Here, we develop the theory for the quantum pure state tomography problem in finite dimensions but this approach is straightforwardly extended to the rest of the problems. We prove that solutions are always attractive fixed points of a nonlinear operator explicitly given. As an application, we show that the statistics collected from three random orthonormal bases is enough to reconstruct pure states from experimental (noisy) data in every dimension d ⩽ 32.

  1. Quantum tomography meets dynamical systems and bifurcations theory

    NASA Astrophysics Data System (ADS)

    Goyeneche, D.; de la Torre, A. C.

    2014-06-01

    A powerful tool for studying geometrical problems in Hilbert spaces is developed. We demonstrate the convergence and robustness of our method in every dimension by considering dynamical systems theory. This method provides numerical solutions to hard problems involving many coupled nonlinear equations in low and high dimensions (e.g., quantum tomography problem, existence and classification of Pauli partners, mutually unbiased bases, complex Hadamard matrices, equiangular tight frames, etc.). Additionally, this tool can be used to find analytical solutions and also to implicitly prove the existence of solutions. Here, we develop the theory for the quantum pure state tomography problem in finite dimensions but this approach is straightforwardly extended to the rest of the problems. We prove that solutions are always attractive fixed points of a nonlinear operator explicitly given. As an application, we show that the statistics collected from three random orthonormal bases is enough to reconstruct pure states from experimental (noisy) data in every dimension d ? 32.

  2. Evaluation of quantum transition rates from quantum-classical molecular dynamics simulations

    NASA Astrophysics Data System (ADS)

    Prezhdo, Oleg V.; Rossky, Peter J.

    1997-10-01

    The impact of quantum decoherence and zero point motion on non-adiabatic transition rates in condensed matter systems is studied in relation to non-adiabatic (NA) molecular dynamics (MD) techniques. Both effects, and decoherence in particular, strongly influence the transition rate, while neither is accounted for by straightforward quantum-classical approaches. Quantum corrections to the quantum-classical results are rigorously introduced based on Kubo's generating function formulation of Fermi's Golden rule and the frozen Gaussian approximation for the nuclear wave functions. The development provides a one-to-one correspondence between the decoherence function and the Franck-Condon factor. The decoherence function defined in this paper corrects an error in our previous work [J. Chem. Phys. 104, 5942 (1996)]. The relationship between the short time approach and the real time NA MD is investigated and a specific prescription for incorporating quantum decoherence into NA simulations is given. The proposed scheme is applied to the hydrated electron. The rate of excited state non-radiative relaxation is found to be very sensitive to the decoherence time. Quantum coherence decays about 50% faster in H2O than in D2O, providing a theoretical rationalization for the lack of experimentally observed solvent isotope effect on the relaxation rate. Microscopic analysis of solvent mode contributions to the coherence decay shows that librational degrees of freedom are primarily responsible, due to the strong coupling between the electron and molecular rotations and to the small widths of the wave packets describing these modes. Zero point motion of the O-H bonds decreases the life time of the excited state of the hydrated electron by a factor of 1.3-1.5. The implications of the use of short time approximations for the NA transition rate and for the evolution of the nuclear wave functions are considered.

  3. 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.

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

    PubMed

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

    2016-03-16

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

  5. (Studies in quantum field theory)

    SciTech Connect

    Not Available

    1990-01-01

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

  6. 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

  7. Noether's theorem for dissipative quantum dynamical semi-groups

    NASA Astrophysics Data System (ADS)

    Gough, John E.; Ratiu, Tudor S.; Smolyanov, Oleg G.

    2015-02-01

    Noether's theorem on constants of the motion of dynamical systems has recently been extended to classical dissipative systems (Markovian semi-groups) by Baez and Fong [J. Math. Phys. 54, 013301 (2013)]. We show how to extend these results to the fully quantum setting of quantum Markov dynamics. For finite-dimensional Hilbert spaces, we construct a mapping from observables to completely positive maps that leads to the natural analogue of their criterion of commutativity with the infinitesimal generator of the Markov dynamics. Using standard results on the relaxation of states to equilibrium under quantum dynamical semi-groups, we are able to characterise the constants of the motion under quantum Markov evolutions in the infinite-dimensional setting under the usual assumption of existence of a stationary strictly positive density matrix. In particular, the Noether constants are identified with the fixed point of the Heisenberg picture semi-group.

  8. Quantum molecular dynamic simulations of warm dense carbon monoxide.

    PubMed

    Zhang, Yujuan; Wang, Cong; Li, Dafang; Zhang, Ping

    2011-08-14

    Using quantum molecular dynamic simulations, we have studied the thermophysical properties of warm dense carbon monoxide under extreme conditions. The principal Hugoniot pressure up to 286 GPa, which is derived from the equation of state, is calculated and compared with available experimental and theoretical data. The chemical decomposition of carbon monoxide has been predicted at 8 GPa by means of pair correlation function and the charge density distribution. Based on Kubo-Greenwood formula, the dc electrical conductivity and the optical reflectivity are determined, and the nonmetal-metal transition for shock compressed carbon monoxide is observed around 40 GPa. PMID:21842937

  9. Dynamics of super-quantum discord and direct control with weak measurement in open quantum system

    NASA Astrophysics Data System (ADS)

    Ji, Ying-Hua

    2015-12-01

    Super-quantum discord (SQD) with weak measurement is regarded as a kind of quantum correlation in quantum information processing. We compare and analyze the dynamical evolutions of SQD, quantum discord (QD), and quantum entanglement (QE) between two qubits in the correlated dephasing environmental model. The results indicate that (i) owing to the much smaller influence of weak measurement on the coherence of the system than that of von Neumann projection measurement, SQD with weak measurement is larger than QD, and (ii) dynamical evolution of QD or QE monotonically goes to zero with time, while SQD monotonically tends to a stable value and a freezing phenomenon occurs. The stable value after freezing mainly depends on the measurement strength and the purity of the initial quantum state. Project supported by the National Natural Science Foundation of China (Grant No. 11264015).

  10. 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.

  11. The Dynamics of Quantum Entanglement and General Quantum Correlations in the Double Tavis-Cumming Model

    NASA Astrophysics Data System (ADS)

    Xu, Qing-Jun; Zhang, Shi-Ying

    2016-03-01

    We study the dynamics of quantum correlations involving entanglement and discord of two pairs of two-level atoms in cavity QED. In the model, two atoms A and C are coupled with a single-mode cavity field via Tavis-Cumming interaction at one location, and the same for B and D at another location. The two locations are connected by the entanglement of the atoms AB and CD while there are no any direct interactions between them. Through comparing the robustness of entanglement and discord of the atoms in various initial conditions of cavities, it is shown the discord is more robust than the entanglement and would be useful in quantum information technology.

  12. Dynamics of incompatibility of quantum measurements in open systems

    NASA Astrophysics Data System (ADS)

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

    2016-02-01

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

  13. 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.

  14. Solvation dynamics of the hydrated electron: A nonadiabatic quantum simulation

    SciTech Connect

    Webster, F.J.; Schnitker, J.; Friedrichs, M.S.; Friesner, R.A.; Rossky, P.J. )

    1991-06-17

    A new algorithm for the quantum dynamical simulation of a mixed classical-quantum system that rigorously includes nonadiabatic quantum transitions is applied to the problem of the solvation dynamics of an initially energetic excess electron in liquid water. Computed results reveal a major channel associated with the appearance of a relatively long-lived solvated excited state postulated earlier; this state is identified as a distorted form of the equilibrium first excited state. The transient spectra evaluated directly from the simulation compare well with experimental data.

  15. 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.

  16. Dynamical control of interference using voltage pulses in the quantum regime

    NASA Astrophysics Data System (ADS)

    Gaury, Benoit; Waintal, Xavier

    2014-05-01

    As a general trend, nanoelectronics experiments are shifting towards frequencies so high that they become comparable to the device’s internal characteristic time scales, resulting in new opportunities for studying the dynamical aspects of quantum mechanics. Here we theoretically study how a voltage pulse (in the quantum regime) propagates through an electronic interferometer (Fabry-Perot or Mach-Zehnder). We show that extremely fast pulses provide a conceptually new tool for manipulating quantum information: the possibility to dynamically engineer the interference pattern of a quantum system. Striking physical signatures are associated with this new regime: restoration of the interference in presence of large bias voltages; negative currents with respect to the direction of propagation of the voltage pulse; and oscillation of the total transmitted charge with the total number of injected electrons. The present findings have been made possible by the recent unlocking of our capability for simulating time-resolved quantum nanoelectronics of large systems.

  17. 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.

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

    SciTech Connect

    Campo, A. de

    2011-09-15

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

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

    SciTech Connect

    Danshita, Ippei; Polkovnikov, Anatoli

    2010-09-01

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

  20. Numerical Study of Multichannel Gain and Phase Recovery Dynamics of Quantum-Dot Semiconductor Optical Amplifiers by Solving Coupled Rate Equations

    NASA Astrophysics Data System (ADS)

    Kim, Jungho

    2012-12-01

    We theoretically investigate the effect of multichannel pump injection on the ultrafast gain and phase recovery dynamics of quantum-dot (QD) semiconductor optical amplifiers (SOAs) by solving 10880 coupled rate equations. The ultrafast gain and phase recovery responses induced by three-channel pump injection are calculated compared with the single-channel pump injection. The gain and phase recovery response caused by three-channel pump injection is different from the summation of the three gain and phase recovery responses induced by separate single-channel pump injection. We identify the physical mechanism of the distinct gain and phase recovery responses due to different pump wavelength by considering the interplay between the Lorentzian line shape function and the spectral spacing between the pump and probe beams. The calculation results help to understand the gain and phase recovery dynamics of QD SOAs for multichannel amplification in coarse wavelength division multiplexing (CWDM) applications.

  1. Quantum molecular dynamics simulations of hydrogen production and solar cells

    NASA Astrophysics Data System (ADS)

    Mou, Weiwei

    The global energy crisis presents two major challenges for scientists around the world: Producing cleaner energy which is sustainable for the environment; And improving the efficiency of energy production as well as consumption. It is crucial and yet elusive to understand the atomistic mechanisms and electronic properties, which are needed in order to tackle those challenges. Quantum molecular dynamics simulations and nonadiabatic quantum molecular dynamics are two of the dominant methods used to address the atomistic and electronic properties in various energy studies. This dissertation is an ensemble of three studies in energy research: (1) Hydrogen production from the reaction of aluminum clusters with water to provide a renewable energy cycle; (2) The photo-excited charge transfer and recombination at a quaterthiophene/zinc oxide interface to improve the power conversion efficiency of hybrid poly(3-hexylthiophene) (P3HT) /ZnO solar cells; and (3) the charge transfer at a rubrene/C60 interface to understand why phenyl groups in rubrene improve the performance of rubrene/C60 solar cells.

  2. 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.

  3. Quantum dynamics of tunneling dominated reactions at low temperatures

    NASA Astrophysics Data System (ADS)

    Hazra, Jisha; Balakrishnan, N.

    2015-05-01

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

  4. Exciton Relaxation and Electron Transfer Dynamics of Semiconductor Quantum Dots

    NASA Astrophysics Data System (ADS)

    Liu, Cunming

    Quantum dots (QDs), also referred to as colloidal semiconductor nanocrystals, exhibit unique electronic and optical properties arising from their three-dimensional confinement and strongly enhanced coulomb interactions. Developing a detailed understanding of the exciton relaxation dynamics within QDs is important not only for sake of exploring the fundamental physics of quantum confinement processes, but also for their applications. Ultrafast transient absorption (TA) spectroscopy, as a powerful tool to explore the relaxation dynamics of excitons, was employed to characterize the hot single/multiexciton relaxation dynamics at the first four exciton states of CdSe/CdZnS QDs. We observed for the first time that the hot hole can relax through two possible pathways: Intraband multiple phonon coupling and intrinsic defect trapping, with a lifetime of ˜7 ps. Additionally, an ultra-short component of ˜ 8 ps, directly associated with the Auger recombination of highly energetic exciton states, was discovered. After exploring the exciton relaxation inside QDs, ultrafast TA spectroscopy was further applied to study the electron transferring outside from QDs. By using a brand-new photocatalytic system consisting of CdSe QDs and Ni-dihydrolipoic acid (Ni-DHLA) catalyst, which has represented a robust photocatalysis of H2 from water, the photoinduced electron transfer (ET) dynamics between QD and the catalyst, one of most important steps during H2 generation, was studied. We found smaller bare CdSe QDs exhibit a better ET performance and CdS shelling on the bare QDs leads to worsen the ET. The calculations of effective mass approximation (EMA) and Marcus theory show the ET process is mainly dominated by driving force, electronic coupling strength and reorganization energy between QD and the catalyst.

  5. 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.

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

    NASA Astrophysics Data System (ADS)

    Viola, Lorenza; Tannor, David

    2011-08-01

    Precisely characterizing and controlling the dynamics of realistic open quantum systems has emerged in recent years as a key challenge across contemporary quantum sciences and technologies, with implications ranging from physics, chemistry and applied mathematics to quantum information processing (QIP) and quantum engineering. Quantum control theory aims to provide both a general dynamical-system framework and a constructive toolbox to meet this challenge. The purpose of this special issue of Journal of Physics B: Atomic, Molecular and Optical Physics is to present a state-of-the-art account of recent advances and current trends in the field, as reflected in two international meetings that were held on the subject over the last summer and which motivated in part the compilation of this volume—the Topical Group: Frontiers in Open Quantum Systems and Quantum Control Theory, held at the Institute for Theoretical Atomic, Molecular and Optical Physics (ITAMP) in Cambridge, Massachusetts (USA), from 1-14 August 2010, and the Safed Workshop on Quantum Decoherence and Thermodynamics Control, held in Safed (Israel), from 22-27 August 2010. Initial developments in quantum control theory date back to (at least) the early 1980s, and have been largely inspired by the well-established mathematical framework for classical dynamical systems. As the above-mentioned meetings made clear, and as the burgeoning body of literature on the subject testifies, quantum control has grown since then well beyond its original boundaries, and has by now evolved into a highly cross-disciplinary field which, while still fast-moving, is also entering a new phase of maturity, sophistication, and integration. Two trends deserve special attention: on the one hand, a growing emphasis on control tasks and methodologies that are specifically motivated by QIP, in addition and in parallel to applications in more traditional areas where quantum coherence is nevertheless vital (such as, for instance, quantum control of chemical reactions or high-resolution magnetic resonance spectroscopy); on the other hand, an unprecedented demand for close coupling between theory and experiment, with theoretical developments becoming more and more attuned to and driven by experimental advances as different quantum technologies continue to evolve at an impressive pace in the laboratory. Altogether, these two trends account for several of the recurrent themes in this volume, as well as in the current quantum control literature as a whole: namely, the quest for control strategies that can attain the highest degree of precision and robustness possible, while striving for efficiency and, ultimately, optimality in achieving the intended control task under realistic operational constraints. From a theory standpoint, this makes it imperative to take into account increasingly more realistic control settings; to assess the quantitative impact of limited control resources and/or system knowledge; and to provide a rigorous and general foundation for existing experimental approaches in order to further enhance applicability and performance. From an experimental standpoint, renewed emphasis is in turn placed on validating theoretical predictions and benchmarking performance, so that the limiting constraints can be singled out for additional theoretical analysis and guidance. This ongoing cross-talk is clearly reflected in this collection, which brings together theoreticians and experimentalists, with a significant fraction of the papers reporting on combined quantum control theory-experiment efforts. While a precise categorization would neither be possible nor desirable, contributions to this volume have been loosely grouped into five broad sections. This grouping has been made in the hope that connections between different problems and/or technical approaches will become more transparent, facilitating the transfer of concepts and methods. The special issue opens with a section devoted to open-loop control methods, with special emphasis on dynamical decoupling (DD), which is becoming an increasingly important tool for decoherence control at the physical 'quantum firmware' level. In addition to including original research results, the first two articles, by Brion et al and Biercuk et al, also serve to pedagogically review some background in their respective subjects. In particular, Brion et al revisit one of the conceptually simplest approaches to open-loop manipulation of both closed and open quantum systems, nonholonomic control, motivated by its broad applicability to QIP settings. A special instance of open-loop control based on sequences of (nearly) instantaneous `bang-bang' pulses is addressed by Biercuk et al, who reformulate the simplest DD scenario, suppression of phase decoherence in a single qubit, as a filter-design problem. Peng et al report on the implementation of 'concatenated' DD for arbitrary single-qubit decoherence in the context of nuclear magnetic resonance QIP. A dedicated analysis of the performance of different DD schemes in the presence of realistic pulse errors is given by Wang and Dobrovitski. DD is also one of the strategies used by Lucamarini et al to reduce polarization decoherence in a photon qubit. These authors additionally report on the use of active feedback to counter transmission noise, effectively setting the stage for the second section, which is centered on closed-loop control. Unlike in open-loop control, measurement is an essential ingredient in closed-loop schemes aimed at both reliably identifying features of the target quantum system and further modifying its dynamics. The importance of directly measuring the spectrum of the underlying system-environment coupling is stressed by Almog et al, who show how this knowledge is crucial, in particular, for predicting the performance of DD sequences in experiments and for optimizing performance. Riofrio et al address a weak-measurement protocol for implementing quantum state 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-optimized' formalism and on numerical optimization via a genetic algorithm, respectively. Testifying to the richness of the field, the volume concludes with four contributions that address a diverse range of problems. The exploitation of properties of adiabatic quantum evolutions is common to the first two papers. In particular, Legthtas et al offer a rigorous explanation for the robustness of a control protocol, chirped pulsing, that is widely employed in 'adiabatic rapid passage' experiments, while Han et al present a theoretical framework for adiabatic Raman photo-association schemes relevant to ultracold atomic systems. In the context of cavity quantum electrodynamics, Montenegro and Orszag describe how to engineer a system of two atoms coupled to distant lossy cavities so that stable atomic entanglement is generated. Finally, still very little is known about the physical mechanisms that are responsible for and control the experimentally observed 'coherent' features of transport phenomena in biological systems. The last contribution by Alicki and Giraldi analyzes energy transport in dynamical systems that can be modeled as 'quantum networks', and points to this fascinating emerging frontier. It is our hope that the above papers may help readers to gain an overview of some of the main trends in current quantum control efforts, both theoretical and experimental. In closing, we take the opportunity to thank the organizations which sponsored the above-mentioned ITAMP Topical Group (the United States National Science Foundation and Harvard University) and the Safed Workshop (the Israeli Science Foundation, the Safed Scientific Workshop program, CECAM and ACAM). Last but not least our sincere gratitude goes to all of the contributors to the volume and the reviewers as well as the J. Phys. B staff, for their respective efforts in preparing the papers and ensuring the overall quality of this special issue.

  7. Studies in quantum geometry

    NASA Astrophysics Data System (ADS)

    Bates, Brandon D.

    The geometric defects associated with open strings have become a mainstay in the arsenal of the string theorist. These objects are intimately tied to the properties of spacetime. D-branes have been well studied in the nineties and orientifolds are only now been thoroughly investigated. This thesis is built on two different studies. The first, done with Koenraad Schalm and Chuck Doran attempts to analyze the possible Orientifolds and their moduli, starting from Gepner models of the spacetime. The main focus was on elliptical compactifications, as this could be used as building block for more complex geometries. It is noteworthy that the orientifolds place constraints on the possible spacetime geometries, whilst also being characterized by the geometrical nature of the involutions defining them. The second study of this thesis, which was done with Frederik Denef, is on the low energy manifestations of D-branes as supergravity attractor solutions. Four dimensional N = 2 supergravity has regular, stationary, asymptotically flat BPS solutions with intrinsic angular momentum, describing bound states of separate extremal black holes with mutually nonlocal charges. Though the existence and some properties of these solutions were established some time ago, fully explicit analytic solutions were lacking thus far. In this study this gap is filled. We found that in general explicit solutions can be constructed whenever an explicit formula is known in the theory at hand for the Bekenstein-Hawking entropy of a single black hole as a function of its charges, and illustrated this with some simple examples. We also found an example of moduli-dependent black hole entropy.

  8. Lectures on Dynamical Models for Quantum Measurements

    NASA Astrophysics Data System (ADS)

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

    2015-10-01

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

  9. 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.

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

    PubMed

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

    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. PMID:20370113

  11. 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.

  12. Dynamical Yang-Baxter Equation and Quantum Vector Bundles

    NASA Astrophysics Data System (ADS)

    Donin, J.; Mudrov, A.

    2005-03-01

    We develop a categorical approach to the dynamical Yang-Baxter equation (DYBE) for arbitrary Hopf algebras. In particular, we introduce the notion of a dynamical extension of a monoidal category, which provides a natural environment for quantum dynamical R-matrices, dynamical twists, etc. In this context, we define dynamical associative algebras and show that such algebras give quantizations of vector bundles on coadjoint orbits. We build a dynamical twist for any pair of a reductive Lie algebra and its Levi subalgebra. Using this twist, we obtain an equivariant star product quantization of vector bundles on semisimple coadjoint orbits of reductive Lie groups.

  13. Dynamic Structure Factor in BCC Helium from Quantum Monte Carlo

    NASA Astrophysics Data System (ADS)

    Arovas, Daniel; Gazit, Snir; Podolsky, Daniel; Auerbach, Assa; Nonne, Heloise

    2014-03-01

    An unexpected optic-like mode has been observed by inelastic neutron scattering in BCC Helium-4. We report on worm algorithm quantum Monte Carlo calculations of the dynamic structure factor in order to compare with experiment. A theoretical model based on a dynamical Landau-Ginzburg action is also analyzed. Israel Science Foundation, US-Israel Binational Science Foundation

  14. 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

  15. Dynamical singularities of glassy systems in a quantum quench.

    PubMed

    Obuchi, Tomoyuki; Takahashi, Kazutaka

    2012-11-01

    We present a prototype of behavior of glassy systems driven by quantum dynamics in a quenching protocol by analyzing the random energy model in a transverse field. We calculate several types of dynamical quantum amplitude and find a freezing transition at some critical time. The behavior is understood by the partition-function zeros in the complex temperature plane. We discuss the properties of the freezing phase as a dynamical chaotic phase, which are contrasted to those of the spin-glass phase in the static system. PMID:23214756

  16. Acceleration of adiabatic quantum dynamics in electromagnetic fields

    SciTech Connect

    Masuda, Shumpei; Nakamura, Katsuhiro

    2011-10-15

    We show a method to accelerate quantum adiabatic dynamics of wave functions under electromagnetic field (EMF) by developing the preceding theory [Masuda and Nakamura, Proc. R. Soc. London Ser. A 466, 1135 (2010)]. Treating the orbital dynamics of a charged particle in EMF, we derive the driving field which accelerates quantum adiabatic dynamics in order to obtain the final adiabatic states in any desired short time. The scheme is consolidated by describing a way to overcome possible singularities in both the additional phase and driving potential due to nodes proper to wave functions under EMF. As explicit examples, we exhibit the fast forward of adiabatic squeezing and transport of excited Landau states with nonzero angular momentum, obtaining the result consistent with the transitionless quantum driving applied to the orbital dynamics in EMF.

  17. Classical versus quantum dynamics of the atomic Josephson junction

    NASA Astrophysics Data System (ADS)

    Krahn, G. J.; O'Dell, D. H. J.

    2009-10-01

    We compare the classical (mean-field) dynamics with the quantum dynamics of atomic Bose-Einstein condensates in double-well potentials. The quantum dynamics are computed using a simple scheme based on the Raman-Nath equations. Two different methods for exciting a non-equilibrium state are considered: an asymmetry between the wells which is suddenly removed and a periodic time oscillating asymmetry. The first method generates wave packets that lead to collapses and revivals of the expectation values of the macroscopic variables, and we calculate the time scale for these revivals. The second method permits the excitation of a single energy eigenstate of the many-particle system, including Schrödinger cat states. We also discuss a band theory interpretation of the energy level structure of an asymmetric double well, thereby identifying analogies to Bloch oscillations and Bragg resonances. Both the Bloch and Bragg dynamics are purely quantum and are not contained in the mean-field treatment.

  18. Quantum Langevin approach for non-Markovian quantum dynamics of the spin-boson model

    NASA Astrophysics Data System (ADS)

    Zhou, Zheng-Yang; Chen, Mi; Yu, Ting; You, J. Q.

    2016-02-01

    One longstanding difficult problem in quantum dissipative dynamics is to solve the spin-boson model in a non-Markovian regime where a tractable systematic master equation does not exist. The spin-boson model is particularly important due to its crucial applications in quantum noise control and manipulation as well as its central role in developing quantum theories of open systems. Here we solve this important model by developing a non-Markovian quantum Langevin approach. By projecting the quantum Langevin equation onto the coherent states of the bath, we can derive a set of non-Markovian quantum Bloch equations containing no explicit noise variables. This special feature offers a tremendous advantage over the existing stochastic Schrödinger equations in numerical simulations. The physical significance and generality of our approach are briefly discussed.

  19. 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.

  20. 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.

  1. 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.

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

    NASA Astrophysics Data System (ADS)

    Garashchuk, Sophya

    2014-03-01

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

  3. 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

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

    NASA Astrophysics Data System (ADS)

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

    2013-05-01

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

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

    PubMed Central

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

    2011-01-01

    The electron transfer (ET) dynamics from core/multi-shell (CdSe/CdS3MLZnCdS2MLZnS2ML) 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. PMID:21915369

  6. Quantum fluctuations from a local-causal information dynamics

    NASA Astrophysics Data System (ADS)

    Budiyono, Agung

    2014-04-01

    We shall show that the abstract and formal rules which govern the quantum kinematic and dynamics can be derived from a law of change of the information content or the degree of uncertainty that the system has a certain configuration in a microscopic time scale, which is singled out uniquely, up to a free parameter, by imposing the condition of Macroscopic Classicality and the principle of Locality. Unlike standard quantum mechanics, however, the system always has a definite configuration all the time as in classical mechanics, following a continuous trajectory fluctuating randomly in time. Moreover, we shall show that the average of the relevant physical quantities over the distribution of the configuration is equal to the quantum mechanical average of the corresponding quantum mechanical Hermitian operators over a quantum state.

  7. Excited-state quantum phase transitions and periodic dynamics

    NASA Astrophysics Data System (ADS)

    Engelhardt, G.; Bastidas, V. M.; Kopylov, W.; Brandes, T.

    2015-01-01

    We investigate signatures of the excited-state quantum phase transition in the periodic dynamics of the Lipkin-Meshkov-Glick model and the Tavis-Cummings model. In the thermodynamic limit, expectation values of observables in eigenstates of the system can be calculated using classical trajectories. Motivated by this, we suggest a method based on the time evolution of the finite-size system to find singularities in observables, which arise due to the excited-state quantum phase transition.

  8. Uniqueness regime for Markov dynamics on quantum lattice spin systems

    NASA Astrophysics Data System (ADS)

    Crawford, N.; De Roeck, W.; Schütz, M.

    2015-10-01

    We consider a lattice of weakly interacting quantum Markov processes. Without interaction, the dynamics at each site is relaxing exponentially to a unique stationary state. With interaction, we show that there remains a unique stationary state in the thermodynamic limit, i.e. absence of phase coexistence, and the relaxation towards it is exponentially fast for local observables. We do not assume that the quantum Markov process is reversible (detailed balance) w.r.t. a local Hamiltonian.

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

    PubMed

    Globus, Gordon

    2015-12-01

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

  10. Critical phenomena of dynamical delocalization in a quantum Anderson map

    NASA Astrophysics Data System (ADS)

    Yamada, Hiroaki S.; Matsui, Fumihiro; Ikeda, Kensuke S.

    2015-12-01

    Using a quantum map version of the one-dimensional Anderson model, the localization-delocalization transition of quantum diffusion induced by coherent dynamical perturbation is investigated in comparison with the quantum standard map. Existence of critical phenomena, which depends on the number of frequency component M , is demonstrated. Diffusion exponents agree with theoretical prediction for the transition, but the critical exponent of the localization length deviates from it with increase in the M . The critical power ɛc of the normalized perturbation at the transition point remarkably decreases as ɛc˜(M-1 ) -1 .

  11. Quantum Dynamics Study on the Effects of Vibration, Translational Energy and Incident Angle on H2 Adsorption on a Defective Pt(111) Surface

    NASA Astrophysics Data System (ADS)

    Natividad, Michelle T.; Arboleda, Nelson B.; Kasai, Hideaki

    2014-12-01

    Quantum dynamics calculations via the local reflection matrix method are performed to investigate the effects of the vibration and initial translational energy on the dissociative adsorption of H2 approaching a defective Pt(111) surface at different incident angles and adsorption sites. The sticking probability plot for H2 incident on the top site at 15° shows that as the translational energy is increased, the probability rapidly rises to unity which suggests that H2 is easily adsorbed on the Pt surface. The plot also shows that even though the adsorption process is non-activated, there is a probability that H2 will not be adsorbed on the Pt surface at low translational energies due to quantum mechanical effects. For the rest of the configurations, an S-shaped region is observed in the plots suggesting an activated adsorption process. The plots show that when the initial translational energy (Et) is less that the barrier, H2 sticks to the Pt surface by tunneling through the barrier and when Et is greater than the barrier, H2 sticks on the Pt surface by using its available energy to overcome the barrier. The plots also show significant vibration assisted sticking (VAS) effect for all cases. VAS effect is most prominent for H2 approaching the vacant site at incident angles 15 and 30°.

  12. 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.

  13. 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.

  14. Operators versus functions: from quantum dynamical semigroups to tomographic semigroups

    NASA Astrophysics Data System (ADS)

    Aniello, Paolo

    2013-11-01

    Quantum mechanics can be formulated in terms of phase-space functions, according to Wigner's approach. A generalization of this approach consists in replacing the density operators of the standard formulation with suitable functions, the so-called generalized Wigner functions or (group-covariant) tomograms, obtained by means of group-theoretical methods. A typical problem arising in this context is to express the evolution of a quantum system in terms of tomograms. In the case of a (suitable) open quantum system, the dynamics can be described by means of a quantum dynamical semigroup 'in disguise', namely, by a semigroup of operators acting on tomograms rather than on density operators. We focus on a special class of quantum dynamical semigroups, the twirling semigroups, that have interesting applications, e.g., in quantum information science. The 'disguised counterparts' of the twirling semigroups, i.e., the corresponding semigroups acting on tomograms, form a class of semigroups of operators that we call tomographic semigroups. We show that the twirling semigroups and the tomographic semigroups can be encompassed in a unique theoretical framework, a class of semigroups of operators including also the probability semigroups of classical probability theory, so achieving a deeper insight into both the mathematical and the physical aspects of the problem.

  15. Coherent quantum dynamics: What fluctuations can tell

    NASA Astrophysics Data System (ADS)

    Schliemann, John

    2015-08-01

    Coherent states provide a natural connection of quantum systems to their classical limit and are employed in various fields of physics. Here we derive general systematic expansions, with respect to quantum parameters, of expectation values of products of arbitrary operators within both oscillator coherent states and SU(2) coherent states. In particular, we generally prove that the energy fluctuations of an arbitrary Hamiltonian are in leading order entirely due to the time dependence of the classical variables. These results add to the list of well-known properties of coherent states and are applied here to the Lipkin-Meshkov-Glick model, the Dicke model, and to coherent intertwiners in spin networks as considered in loop quantum gravity.

  16. 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

  17. 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

  18. Scaling and Universality at Dynamical Quantum Phase Transitions.

    PubMed

    Heyl, Markus

    2015-10-01

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

  19. Dynamical response theory for driven-dissipative quantum systems

    NASA Astrophysics Data System (ADS)

    Campos Venuti, Lorenzo; Zanardi, Paolo

    2016-03-01

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

  20. Dynamical phase transitions as a resource for quantum enhanced metrology

    NASA Astrophysics Data System (ADS)

    Macieszczak, Katarzyna; GuÅ£ǎ, Mǎdǎlin; Lesanovsky, Igor; Garrahan, Juan P.

    2016-02-01

    We consider the general problem of estimating an unknown control parameter of an open quantum system. We establish a direct relation between the evolution of both system and environment and the precision with which the parameter can be estimated. We show that when the open quantum system undergoes a first-order dynamical phase transition the quantum Fisher information (QFI), which gives the upper bound on the achievable precision of any measurement of the system and environment, becomes quadratic in observation time (cf. "Heisenberg scaling"). In fact, the QFI is identical to the variance of the dynamical observable that characterizes the phases that coexist at the transition, and enhanced scaling is a consequence of the divergence of the variance of this observable at the transition point. This identification makes it possible to establish the finite time scaling of the QFI. Near the transition the QFI is quadratic in time for times shorter than the correlation time of the dynamics. In the regime of enhanced scaling the optimal measurement whose precision is given by the QFI involves measuring both system and output. As a particular realization of these ideas, we describe a theoretical scheme for quantum enhanced estimation of an optical phase shift using the photons being emitted from a quantum system near the coexistence of dynamical phases with distinct photon emission rates.

  1. Noise-resilient quantum evolution steered by dynamical decoupling

    PubMed Central

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

    2013-01-01

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

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

    PubMed

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

    2013-01-01

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

  3. Noise-resilient quantum evolution steered by dynamical decoupling

    NASA Astrophysics Data System (ADS)

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

    2013-08-01

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

  4. 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.

  5. Engineering many-body quantum dynamics by disorder

    NASA Astrophysics Data System (ADS)

    Buonsante, Pierfrancesco; Wimberger, Sandro

    2008-04-01

    Going beyond the currently investigated regimes in experiments on quantum transport of ultracold atoms in disordered potentials, we predict a crossover between regular and quantum-chaotic dynamics when varying the strength of disorder. Our spectral approach is based on the Bose-Hubbard model describing interacting atoms in deep random potentials. The predicted crossover from localized to diffusive dynamics depends on the simultaneous presence of interactions and disorder and can be verified in the laboratory by monitoring the evolution of typical experimental initial states.

  6. Reversibility of dynamics and multiple-quantum coherences

    NASA Astrophysics Data System (ADS)

    Khitrin, A. K.

    2015-11-01

    In spin systems, the decay of the Loschmidt echo in the time-reversal experiment (evolution-perturbation-time-reversed evolution) is linked to the generation of multiple-quantum (MQ) coherences. Unlimited growth of the MQ coherences leads to irreversibility of dynamics. In some cases, one can expect that the deviation of the Loschmidt echo and the second moment of the MQ intensities distribution are linear in time. The criteria of such behavior, called weak irreversibility, are formulated. The proposed approach can be extended beyond spin systems, in order to analyze some general aspects of reversibility of many-body quantum dynamics.

  7. Cooperative dynamical processes: the emergence of relativistic quantum theory

    NASA Astrophysics Data System (ADS)

    Jizba, Petr; Scardigli, Fabio

    2014-04-01

    There is a theoretical evidence that relativistically invariant quantum dynamics at (enough) large space-time scales can result from a cooperative process of two inter-correlated non-relativistic stochastic dynamics, operating at different energy scales. We show that the Euclidean transition amplitude for a relativistic particle is identical to the transition probability of a Brownian particle propagating in a granular space. We discuss the issue of the robustness of the special-relativistic quantum mechanics thus obtained under small changes in the granular-space distribution. Experimental implications for early Universe cosmology are also briefly outlined.

  8. Quantum cosmology from quantum gravity condensates: cosmological variables and lattice-refined dynamics

    NASA Astrophysics Data System (ADS)

    Gielen, Steffen; Oriti, Daniele

    2014-12-01

    In the context of group field theory condensate cosmology, we clarify the extraction of cosmological variables from the microscopic quantum gravity degrees of freedom. We show that an important implication of the second quantized formalism is the dependence of cosmological variables and equations on the quantum gravitational atomic number N (number of spin network vertices/elementary simplices). We clarify the relation of the effective cosmological equations with loop quantum cosmology, understood as an effective (hydrodynamic-like) approximation of a more fundamental quantum gravity theory. By doing so, we provide a fundamental basis to the idea of lattice refinement, showing the dependence of the effective cosmological connection on N, and hence indirectly on the scale factor. Our results open a new arena for exploring effective cosmological dynamics, as this depends crucially on the new observable N, which is entirely of quantum gravitational origin.

  9. Spatiotemporal carrier dynamics in quantum wells under surface acoustic waves

    NASA Astrophysics Data System (ADS)

    García-Cristóbal, A.; Cantarero, A.; Alsina, F.; Santos, P. V.

    2004-05-01

    We present a theoretical study of transport and recombination of electrons and holes in quantum wells under the piezoelectric field induced by a surface acoustic wave (SAW). Our model calculations, which include free carriers and excitons in the framework of the drift-diffusion equations, describe the spatial and time dependences of the photoluminescence intensity on excitation density and SAW amplitude, and show overall agreement with recent microphotoluminescence experiments performed on GaAs/(Al,Ga)As quantum wells and quantum wires.

  10. 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.

  11. 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.

  12. 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.

  13. Nonlocal Memory Effects in the Dynamics of Open Quantum Systems

    NASA Astrophysics Data System (ADS)

    Laine, Elsi-Mari; Breuer, Heinz-Peter; Piilo, Jyrki; Li, Chuan-Feng; Guo, Guang-Can

    2012-05-01

    We explore the possibility to generate nonlocal dynamical maps of an open quantum system through local system-environment interactions. Employing a generic decoherence process induced by a local interaction Hamiltonian, we show that initial correlations in a composite environment can lead to nonlocal open system dynamics which exhibit strong memory effects, although the local dynamics is Markovian. In a model of two entangled photons interacting with two dephasing environments, we find a direct connection between the degree of memory effects and the amount of correlation in the initial environmental state. The results demonstrate that, contrary to conventional wisdom, enlarging an open system can change the dynamics from Markovian to non-Markovian.

  14. 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.

  15. Quantum Quenches and Off-Equilibrium Dynamical Transition in the Infinite-Dimensional Bose-Hubbard Model

    SciTech Connect

    Sciolla, Bruno; Biroli, Giulio

    2010-11-26

    We study the off-equilibrium dynamics of the infinite-dimensional Bose-Hubbard model after a quantum quench. The dynamics can be analyzed exactly by mapping it to an effective Newtonian evolution. For integer filling, we find a dynamical transition separating regimes of small and large quantum quenches starting from the superfluid state. This transition is very similar to the one found for the fermionic Hubbard model by mean field approximations.

  16. 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.

  17. Universal dynamics of a soliton after a quantum quench

    NASA Astrophysics Data System (ADS)

    Trombettoni, Andrea; Franchini, Fabio; Gromov, Andrey; Kulkarni, Manas

    2015-03-01

    In a quantum quench, one prepares a system in an eigenstate of a given Hamiltonian, and then lets it evolve after suddenly changing a control parameter of the Hamiltonian. By observing this evolution, one aims at understanding whether and how a quantum system reaches a (thermal) equilibrium. Typically, the initial state is taken to be the ground state and/or in an extended state: we propose a different experimentally feasible protocol, in which the system is prepared in an excited state corresponding to a collective solitonic excitation. If we are interested only in the single particle density, in the hydrodynamic regime the time evolution can be reduced to a semi-classical non-linear differential equation. The study of such equation shows that the short time dynamics after the quench is universal, and simple analytical predictions can be given for the velocities and profiles. Numerical support for these results is presented using the Calogero model and the non-linear Schrodinger equation (NLSE), relevant for the implementation of the proposed protocol with ultracold bosons. The effect of non-integrable terms (power-law non-linearity and a parabolic potential) in the NLSE is also investigated, and shown to not spoil the universality.

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

    NASA Astrophysics Data System (ADS)

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

    2016-01-01

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

  19. Time-reversal test for stochastic quantum dynamics.

    PubMed

    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 6.022x10(23) (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. PMID:15903973

  20. 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

  1. 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.

  2. 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.…

  3. 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.

  4. Studies on quantum coherence phenomena of self-assembled quantum dots

    NASA Astrophysics Data System (ADS)

    Htoon, Han

    This work explores the quantum coherence phenomena in self-assembled assembled quantum dots as an initial step toward the realization of novel technological applications such as single photon turnstile devices, single quantum dots lasers and solid state quantum logic gates. We performed extensive studies on quantum decoherence processes of excitons trapped in the various excited states of SAQDs. Energy level structure and dephasing times of excited states were first determined by conducting photoluminescence excitation spectroscopy and wave-packet interferometry on a large number of individual SAQDs. This large statistical basis allows us to extract the correlation between the energy level structure and dephasing times. The major decoherence mechanisms and their active regime were identified from this correlation. A significant suppression of decoherence was also observed in some of the energetically isolated excited states, providing an experimental evidence for the theoretical prediction, known as "phonon bottleneck effect". Furthermore, we observed the direct experimental evidence of Rabi oscillation in these excited states with long decoherence times. In addition, a new type of quantum interference phenomenon was discovered in the wavepacket interferometry experiments performed in the strong excitation regime where the non-linear effects of Rabi oscillation become important. Detailed theoretical investigations attribute this phenomenon to the coherent dynamics resulting from the interplay of Rabi oscillation and quantum interference.

  5. 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.

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

    PubMed Central

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

    2012-01-01

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

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

    NASA Astrophysics Data System (ADS)

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

    2012-04-01

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

  8. Characterization and modelling of ultrafast carrier dynamics in quantum well optical amplifiers

    SciTech Connect

    Moerk, J.; Willatzen, M.; Mark, J.; Svendsen, M.; Seltzer, C.P.

    1994-12-31

    An experimental and theoretical study of carrier dynamics in quantum well optical amplifiers is presented. Experimentally, the dynamics is studied using a pump-and-probe technique employing ultrashort optical pulses. The theoretical model is based on semi-classical density matrix equations. The effects of spectral holeburning, carrier heating, carrier transport (diffusion) and carrier capture are considered. Characteristic temperature relaxation and carrier capture times due to carrier-phonon scattering are calculated based on a unified treatment.

  9. New dynamical scaling universality for quantum networks across adiabatic quantum phase transitions.

    PubMed

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

    2014-01-24

    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. PMID:24484124

  10. Vibronic Model for the Quantum Dynamical Study of the Competition between Bright and Charge-Transfer Excited States in Single-Strand Polynucleotides: The Adenine Dimer Case

    NASA Astrophysics Data System (ADS)

    Improta, Roberto; Santoro, Fabrizio; Barone, Vincenzo; Lami, Alessandro

    2009-10-01

    A simple vibronic model aimed at investigating the interplay between bright excitonic states and dark charge-transfer (CT) states in stacked adenine (Ade) nucleobases is presented. Two orbitals (the HOMO and the LUMO) for each Ade site have been included in the electronic Hamiltonian, whose parameters have been fitted to reproduce the main features of the absorption spectra of two stacked 9-methyladenine (9Me-A) molecules, computed in aqueous solution at the PCM/TD-PBE0 level. Three modes for each adenine unit have been included in the Hamiltonian, to describe the main structural changes among the different excited state minima of the adenine stacked dimer, as described at the TD-DFT level. The developed vibronic Hamiltonian (four electronic states and six nuclear coordinates) has been adopted to perform quantum dynamical calculations of a photoexcited Ade stacked dimer, utilizing the multiconfigurational time-dependent Hartree method. The obtained results indicate that the transfer between the bright excitonic state and the CT state is fast and effective.

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

    SciTech Connect

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

    2011-12-28

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

  12. Insights in quantum dynamical effects in the infrared spectroscopy of liquid water from a semiclassical study with an ab initio-based flexible and polarizable force field

    NASA Astrophysics Data System (ADS)

    Liu, Jian; Miller, William H.; Fanourgakis, George S.; Xantheas, Sotiris S.; Imoto, Sho; Saito, Shinji

    2011-12-01

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

  13. Influence of metal cofactors and water on the catalytic mechanism of creatininase-creatinine in aqueous solution from molecular dynamics simulation and quantum study.

    PubMed

    Lee, Vannajan Sanghiran; Kodchakorn, Kanchanok; Jitonnom, Jitrayut; Nimmanpipug, Piyarat; Kongtawelert, Prachya; Premanode, Bhusana

    2010-10-01

    The reaction mechanism of creatinine-creatininase binding to form creatine as a final product has been investigated by using a combined ab initio quantum mechanical/molecular mechanical approach and classical molecular dynamics (MD) simulations. In MD simulations, an X-ray crystal structure of the creatininase/creatinine was modified for creatininase/creatinine complexes and the MD simulations were run for free creatininase and creatinine in water. MD results reveal that two X-ray water molecules can be retained in the active site as catalytic water. The binding free energy from Molecular Mechanics Poisson-Boltzmann Surface Area calculation predicted the strong binding of creatinine with Zn2+, Asp45 and Glu183. Two step mechanisms via Mn2+/Zn2+ (as in X-ray structure) and Zn2+/Zn2+ were proposed for water adding step and ring opening step with two catalytic waters. The pathway using synchronous transit methods with local density approximations with PWC functional for the fragment in the active region were obtained. Preferable pathway Zn2+/Zn2+ was observed due to lower activation energy in water adding step. The calculated energy in the second step for both systems were comparable with the barrier of 26.03 and 24.44 kcal/mol for Mn2+/Zn2+ and Zn2+/Zn2+, respectively. PMID:20803053

  14. A full-dimensional quantum dynamical study of H{sub 2}+H{sub 2} collisions: Coupled-states versus close-coupling formulation

    SciTech Connect

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

    2014-02-14

    Collision-induced energy transfer involving H{sub 2} molecules plays an important role in many areas of physics. Kinetic models often require a complete set of state-to-state rate coefficients for H{sub 2}+H{sub 2} 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 H{sub 2} 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 H{sub 2}+H{sub 2} 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.

  15. 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. PMID:24527916

  16. 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 understand many-body quantum systems. This focus issue of New Journal Physics brings together both experimentalists and theoreticians working on these problems to provide a comprehensive picture of the state of the field. Focus on Dynamics and Thermalization in Isolated Quantum Many-Body Systems Contents Spin squeezing of high-spin, spatially extended quantum fields Jay D Sau, Sabrina R Leslie, Marvin L Cohen and Dan M Stamper-Kurn Thermodynamic entropy of a many-body energy eigenstate J M Deutsch Ground states and dynamics of population-imbalanced Fermi condensates in one dimension Masaki Tezuka and Masahito Ueda Relaxation dynamics in the gapped XXZ spin-1/2 chain Jorn Mossel and Jean-Sébastien Caux Canonical thermalization Peter Reimann Minimally entangled typical thermal state algorithms E M Stoudenmire and Steven R White Manipulation of the dynamics of many-body systems via quantum control methods Julie Dinerman and Lea F Santos Multimode analysis of non-classical correlations in double-well Bose-Einstein condensates Andrew J Ferris and Matthew J Davis Thermalization in a quasi-one-dimensional ultracold bosonic gas I E Mazets and J Schmiedmayer Two simple systems with cold atoms: quantum chaos tests and non-equilibrium dynamics Cavan Stone, Yassine Ait El Aoud, Vladimir A Yurovsky and Maxim Olshanii On the speed of fluctuations around thermodynamic equilibrium Noah Linden, Sandu Popescu, Anthony J Short and Andreas Winter A quantum central limit theorem for non-equilibrium systems: exact local relaxation of correlated states M Cramer and J Eisert Quantum quench dynamics of the sine-Gordon model in some solvable limits A Iucci and M A Cazalilla Nonequilibrium quantum dynamics of atomic dark solitons A D Martin and J Ruostekoski Quantum quenches in the anisotropic spin-1⁄2 Heisenberg chain: different approaches to many-body dynamics far from equilibrium Peter Barmettler, Matthias Punk, Vladimir Gritsev, Eugene Demler and Ehud Altman Crossover from adiabatic to sudden interaction quenches in the Hubbard model: prethermalization and non-equilibrium dynamics Michael Moeckel and Stefan Kehrein Quantum quenches in integrable field theories Davide Fioretto and Giuseppe Mussardo Dynamical delocalization of Majorana edge states by sweeping across a quantum critical point A Bermudez, L Amico and M A Martin-Delgado Thermometry with spin-dependent lattices D McKay and B DeMarco Near-adiabatic parameter changes in correlated systems: influence of the ramp protocol on the excitation energy Martin Eckstein and Marcus Kollar Sudden change of the thermal contact between two quantum systems J Restrepo and S Camalet Reflection of a Lieb-Liniger wave packet from the hard-wall potential D Jukić and H Buljan Probing interaction-induced ferromagnetism in optical superlattices J von Stecher, E Demler, M D Lukin and A M Rey Sudden interaction quench in the quantum sine-Gordon model Javier Sabio and Stefan Kehrein Dynamics of an inhomogeneous quantum phase transition Jacek Dziarmaga and Marek M Rams

  17. On model reduction for quantum dynamics: symmetries and invariant subspaces

    NASA Astrophysics Data System (ADS)

    Kumar, Akshat; Sarovar, Mohan

    2015-01-01

    Simulation of quantum dynamics is a grand challenge of computational physics. In this work we investigate methods for reducing the demands of such simulation by identifying reduced-order models for dynamics generated by parameterized quantum Hamiltonians. In particular, we first formulate an algebraic condition that certifies the existence of invariant subspaces for a model defined by a parameterized Hamiltonian and an initial state. Following this we develop and analyze two methods to explicitly construct a reduced-order model, if one exists. In addition to general results characterizing invariant subspaces of arbitrary finite dimensional Hamiltonians, by exploiting properties of the generalized Pauli group we develop practical tools to speed up simulation of dynamics generated by certain spin Hamiltonians. To illustrate the methods developed we apply them to several paradigmatic spin models.

  18. 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.

  19. Quantum unitary dynamics in cosmological spacetimes

    NASA Astrophysics Data System (ADS)

    Cortez, Jerónimo; Mena Marugán, Guillermo A.; Velhinho, José M.

    2015-12-01

    We address the question of unitary implementation of the dynamics for scalar fields in cosmological scenarios. Together with invariance under spatial isometries, the requirement of a unitary evolution singles out a rescaling of the scalar field and a unitary equivalence class of Fock representations for the associated canonical commutation relations. Moreover, this criterion provides as well a privileged quantization for the unscaled field, even though the associated dynamics is not unitarily implementable in that case. We discuss the relation between the initial data that determine the Fock representations in the rescaled and unscaled descriptions, and clarify that the S-matrix is well defined in both cases. In our discussion, we also comment on a recently proposed generalized notion of unitary implementation of the dynamics, making clear the difference with the standard unitarity criterion and showing that the two approaches are not equivalent.

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

    NASA Astrophysics Data System (ADS)

    Toutounji, Mohamad

    2013-03-01

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

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

    PubMed

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

    2015-07-01

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

  2. Effective dynamics in Bianchi type II loop quantum cosmology

    NASA Astrophysics Data System (ADS)

    Corichi, Alejandro; Montoya, Edison

    2012-05-01

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

  3. Massively Parallel Reactive and Quantum Molecular Dynamics Simulations

    NASA Astrophysics Data System (ADS)

    Vashishta, Priya

    2015-03-01

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

  4. Carrier dynamics and homogeneous broadening in quantum dot waveguides

    NASA Astrophysics Data System (ADS)

    Silverman, Kevin L.; Mirin, Richard P.; Cundiff, Steven T.; Klein, Benjamin

    2005-04-01

    Coupling between InGaAs/GaAs quantum dots is investigated using differential transmission spectroscopy. Degenerate measurements show an initial carrier relaxation time that is relatively independent of carrier density. Two-color pump-probe techniques are used to spectrally resolve the carrier dynamics, revealing transfer between quantum dots and a homogeneous linewidth of 12 nm at room temperature. The time constant for carrier escape is shown to increase from 35 ps at room temperature to 130 ps at 230 K. We then employ a rate equation model to simulate the performance of a semiconductor optical amplifier with QDs as the active region.

  5. Long-time correlated quantum dynamics of phonon cooling

    NASA Astrophysics Data System (ADS)

    Carlig, Sergiu; Macovei, Mihai A.

    2014-07-01

    We investigate the steady-state cooling dynamics of vibrational degrees of freedom related to a nanomechanical oscillator coupled with a laser-pumped quantum dot in an optical resonator. Correlations between phonon-cooling and quantum-dot photon emission processes occur, respectively, when a photon laser absorption together with a vibrational phonon absorption is followed by photon emission in the optical resonator. Therefore, the detection of photons generated in the cavity mode concomitantly contributes to phonon cooling detection of the nanomechanical resonator.

  6. Hierarchy of Stochastic Pure States for Open Quantum System Dynamics

    NASA Astrophysics Data System (ADS)

    Suess, D.; Eisfeld, A.; Strunz, W. T.

    2014-10-01

    We derive a hierarchy of stochastic evolution equations for pure states (quantum trajectories) for open quantum system dynamics with non-Markovian structured environments. This hierarchy of pure states (HOPS) is generally applicable and provides the exact reduced density operator as an ensemble average over normalized states. The corresponding nonlinear equations are presented. We demonstrate that HOPS provides an efficient theoretical tool and apply it to the spin-boson model, the calculation of absorption spectra of molecular aggregates, and energy transfer in a photosynthetic pigment-protein complex.

  7. Quantum effects in the dynamics of deeply supercooled water.

    PubMed

    Agapov, A L; Kolesnikov, A I; Novikov, V N; Richert, R; Sokolov, A P

    2015-02-01

    Despite 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 T(g)?136K. We demonstrate that this anomalous behavior can be explained well by quantum effects. These results have significant implications for our understanding of water dynamics. PMID:25768510

  8. 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.

  9. Direct characterization of quantum dynamics with noisy ancilla

    DOE PAGESBeta

    Dumitrescu, Eugene F.; Humble, Travis S.

    2015-11-23

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

  10. Direct characterization of quantum dynamics with noisy ancilla

    NASA Astrophysics Data System (ADS)

    Dumitrescu, Eugene; Humble, Travis S.

    2015-11-01

    We present methods for the direct characterization of quantum dynamics 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.

  11. 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.

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

    NASA Astrophysics Data System (ADS)

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

    2008-09-01

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

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

    PubMed

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

    2014-10-01

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

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

    SciTech Connect

    Tang, J.H.

    1981-11-01

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

  15. Study of atmospheric dynamics

    NASA Technical Reports Server (NTRS)

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

    1993-01-01

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

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

    NASA Astrophysics Data System (ADS)

    Pienaar, Jacques

    2015-10-01

    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.

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

    NASA Astrophysics Data System (ADS)

    Pienaar, Jacques

    2016-01-01

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

  18. Symmetry and dynamics universality of supermetal in quantum chaos

    NASA Astrophysics Data System (ADS)

    Fang, Ping; Tian, Chushun; Wang, Jiao

    2015-12-01

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

  19. The dynamic quantum dot as an accurate electron pump

    NASA Astrophysics Data System (ADS)

    Giblin, Stephen; Wright, Samuel; Fletcher, Jonathan D.; Kataoka, Masaya; Pepper, Michael; Janssen, J. T.; Ritchie, David; Nicoll, Christine; Anderson, Dave; Jones, Geb

    2011-03-01

    We have developed an accurate single electron pump based on a dynamic quantum dot realised in a GaAs two-dimensional electron system. We report an accurate comparison between the pump current and a reference current derived from quantum standards of voltage and resistance: the Josephson effect and quantum Hall effect. We find that, at a clock frequency of several hundred Megahertz, the pump can transfer one electron per clock cycle with an accuracy approaching 10 parts per million. We discuss the significance of this result in relation to the proposed re- definition of the SI base unit Ampere. Theoretical estimations of the pump error rate indicate that an accuracy of one part in a hundred million is attainable, making our type of pump a candidate for a metrological current standard. We acknowledge support from the European Metrology Research Programme, grant no. 217257.

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

    NASA Astrophysics Data System (ADS)

    Ashtekar, Abhay; Barrau, Aurélien

    2015-12-01

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

  1. 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.

  2. Optimally combining dynamical decoupling and quantum error correction.

    PubMed

    Paz-Silva, Gerardo A; Lidar, D A

    2013-01-01

    Quantum control and fault-tolerant quantum computing (FTQC) are two of the cornerstones on which the hope of realizing a large-scale quantum computer is pinned, yet only preliminary steps have been taken towards formalizing the interplay between them. Here we explore this interplay using the powerful strategy of dynamical decoupling (DD), and show how it can be seamlessly and optimally integrated with FTQC. To this end we show how to find the optimal decoupling generator set (DGS) for various subspaces relevant to FTQC, and how to simultaneously decouple them. We focus on stabilizer codes, which represent the largest contribution to the size of the DGS, showing that the intuitive choice comprising the stabilizers and logical operators of the code is in fact optimal, i.e., minimizes a natural cost function associated with the length of DD sequences. Our work brings hybrid DD-FTQC schemes, and their potentially considerable advantages, closer to realization. PMID:23559088

  3. Dynamic control of plasmon generation by an individual quantum system.

    PubMed

    Große, Christoph; Kabakchiev, Alexander; Lutz, Theresa; Froidevaux, Romain; Schramm, Frank; Ruben, Mario; Etzkorn, Markus; Schlickum, Uta; Kuhnke, Klaus; Kern, Klaus

    2014-10-01

    Controlling light on the nanoscale in a similar way as electric currents has the potential to revolutionize the exchange and processing of information. Although light can be guided on this scale by coupling it to plasmons, that is, collective electron oscillations in metals, their local electronic control remains a challenge. Here, we demonstrate that an individual quantum system is able to dynamically gate the electrical plasmon generation. Using a single molecule in a double tunnel barrier between two electrodes we show that this gating can be exploited to monitor fast changes of the quantum system itself and to realize a single-molecule plasmon-generating field-effect transistor operable in the gigahertz range. This opens new avenues toward atomic scale quantum interfaces bridging nanoelectronics and nanophotonics. PMID:25181332

  4. Optimally combining dynamical decoupling and quantum error correction

    PubMed Central

    Paz-Silva, Gerardo A.; Lidar, D. A.

    2013-01-01

    Quantum control and fault-tolerant quantum computing (FTQC) are two of the cornerstones on which the hope of realizing a large-scale quantum computer is pinned, yet only preliminary steps have been taken towards formalizing the interplay between them. Here we explore this interplay using the powerful strategy of dynamical decoupling (DD), and show how it can be seamlessly and optimally integrated with FTQC. To this end we show how to find the optimal decoupling generator set (DGS) for various subspaces relevant to FTQC, and how to simultaneously decouple them. We focus on stabilizer codes, which represent the largest contribution to the size of the DGS, showing that the intuitive choice comprising the stabilizers and logical operators of the code is in fact optimal, i.e., minimizes a natural cost function associated with the length of DD sequences. Our work brings hybrid DD-FTQC schemes, and their potentially considerable advantages, closer to realization. PMID:23559088

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

    NASA Astrophysics Data System (ADS)

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

    2015-10-01

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

  6. 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 comparison with experimental data verifies the present model predictions and validates the proposed model. PMID:23550030

  7. Dynamical decoupling pulses on the quantum correlations for the system of superconducting quantum circuit

    NASA Astrophysics Data System (ADS)

    Wang, Dong-Mei; Qian, Yi; Xu, Jing-Bo; Yu, You-Hong

    2015-11-01

    We investigate the influence of the dynamical decoupling pulses on the quantum correlations in a superconducting system consisting of two noninteracting qubits interacting with their own data buses. It is found that the geometric discord and entanglement between the two superconducting qubits can be increased by applying a train of ?-phase pulses. We then proceed to explore how the decoupling pulses affect the quantum transfer of information between the two superconducting qubits by making use of the change of trace distance. Project supported by the National Natural Science Foundation of China (Grant No. 11274274).

  8. Preserving photon qubits in an unknown quantum state with Knill Dynamical Decoupling - Towards an all optical quantum memory

    NASA Astrophysics Data System (ADS)

    Gupta, Manish K.; Navarro, Erik J.; Moulder, Todd A.; Mueller, Jason D.; Balouchi, Ashkan; Brown, Katherine L.; Lee, Hwang; Dowling, Jonathan P.

    2015-05-01

    The storage of quantum states and its distribution over long distances is essential for emerging quantum technologies such as quantum networks and long distance quantum cryptography. The implementation of polarization-based quantum communication is limited by signal loss and decoherence caused by the birefringence of a single-mode fiber. We investigate the Knill dynamical decoupling scheme, implemented using half-wave plates in a single mode fiber, to minimize decoherence of polarization qubit and show that a fidelity greater than 99 % can be achieved in absence of rotation error and fidelity greater than 96 % can be achieved in presence of rotation error. Such a scheme can be used to preserve any quantum state with high fidelity and has potential application for constructing all optical quantum memory, quantum delay line, and quantum repeater. The authors would like to acknowledge the support from the Air Force office of Scientific Research, the Army Research office, and the National Science Foundation.

  9. 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.

  10. 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.

  11. 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.

  12. Dynamical localization simulated on a few-qubit quantum computer

    SciTech Connect

    Benenti, Giuliano; Montangero, Simone; Casati, Giulio; Shepelyansky, Dima L.

    2003-05-01

    We show that a quantum computer operating with a small number of qubits can simulate the dynamical localization of classical chaos in a system described by the quantum sawtooth map model. The dynamics of the system is computed efficiently up to a time t{>=}l, and then the localization length l can be obtained with accuracy {nu} by means of order 1/{nu}{sup 2} computer runs, followed by coarse-grained projective measurements on the computational basis. We also show that in the presence of static imperfections, a reliable computation of the localization length is possible without error correction up to an imperfection threshold which drops polynomially with the number of qubits.

  13. Quantum simulation. Two-dimensional superexchange-mediated magnetization dynamics in an optical lattice.

    PubMed

    Brown, R C; Wyllie, R; Koller, S B; Goldschmidt, E A; Foss-Feig, M; Porto, J V

    2015-05-01

    The interplay of magnetic exchange interactions and tunneling underlies many complex quantum phenomena observed in real materials. We study nonequilibrium magnetization dynamics in an extended two-dimensional (2D) system by loading effective spin-1/2 bosons into a spin-dependent optical lattice and use the lattice to separately control the resonance conditions for tunneling and superexchange. After preparing a nonequilibrium antiferromagnetically ordered state, we observe relaxation dynamics governed by two well-separated rates, which scale with the parameters associated with superexchange and tunneling. With tunneling off-resonantly suppressed, we observe superexchange-dominated dynamics over two orders of magnitude in magnetic coupling strength. Our experiment will serve as a benchmark for future theoretical work as the detailed dynamics of this 2D, strongly correlated, and far-from-equilibrium quantum system remain out of reach of current computational techniques. PMID:25931552

  14. Non-relativistic Gravity in Entropic Quantum Dynamics

    SciTech Connect

    Johnson, David T.; Caticha, Ariel

    2011-03-14

    Symmetries and transformations are explored in the framework of entropic quantum dynamics. This discussion leads to two conditions that are required for any transformation to qualify as a symmetry. The heart of this work lies in the application of these conditions to the extended Galilean transformation, which admits features of both special and general relativity. The effective gravitational potential representative of the strong equivalence principle arises naturally.

  15. Characterizing Quantum Dynamics with Initial System-Environment Correlations

    NASA Astrophysics Data System (ADS)

    Ringbauer, M.; Wood, C. J.; Modi, K.; Gilchrist, A.; White, A. G.; Fedrizzi, A.

    2015-03-01

    We fully characterize the reduced dynamics of an open quantum system initially correlated with its environment. Using a photonic qubit coupled to a simulated environment, we tomographically reconstruct a superchannel—a generalized channel that treats preparation procedures as inputs—from measurement of the system alone. We introduce novel quantitative measures for determining the strength of initial correlations, and to allow an experiment to be optimized in regard to its environment.

  16. Dynamics of nuclear spin measurement in a mesoscopic solid-state quantum computer

    NASA Astrophysics Data System (ADS)

    Berman, Gennady P.; Campbell, David K.; Doolen, Gary D.; Nagaev, Kirill E.

    2000-04-01

    We study numerically the process of nuclear spin measurement in a solid-state quantum computer of the type proposed by Kane, by calculating the quantum dynamics of two coupled nuclear spins on 31 P donors implanted in 28 Si. We estimate the time of the `quantum swap operation' - the minimum measurement time required for the reliable transfer of quantum information from the nuclear spin subsystem to the electronic subsystem. Our calculations show that for realistic values of the parameters this time is of the order of icons/Journals/Common/tau" ALT="tau" ALIGN="TOP"/> swap ~5 × 10-5 s. We also calculate the probability of error for typical values of the external noise.

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

    PubMed Central

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

    2014-01-01

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

  18. 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.

  19. 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

  20. 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

  1. 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.

  2. 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. PMID:25772795

  3. Quantum control and long-range quantum correlations in dynamical Casimir arrays

    NASA Astrophysics Data System (ADS)

    Stassi, Roberto; De Liberato, Simone; Garziano, Luigi; Spagnolo, Bernardo; Savasta, Salvatore

    2015-07-01

    The recent observation of the dynamical Casimir effect in a modulated superconducting waveguide, culminating thirty years of worldwide research, empowered the quantum technology community with a tool to create entangled photons on chip. In this work we show how, going beyond the single waveguide paradigm using a scalable array, it is possible to create multipartite nonclassical states, with the possibility to control the long-range quantum correlations of the emitted photons. In particular, our finite-temperature theory shows how maximally entangled NOON states can be engineered in a realistic setup. The results presented here open the way to new kinds of quantum fluids of light, arising from modulated vacuum fluctuations in linear systems.

  4. Gigahertz dynamics of a strongly driven single quantum spin.

    PubMed

    Fuchs, G D; Dobrovitski, V V; Toyli, D M; Heremans, F J; Awschalom, D D

    2009-12-11

    Two-level systems are at the core of numerous real-world technologies such as magnetic resonance imaging and atomic clocks. Coherent control of the state is achieved with an oscillating field that drives dynamics at a rate determined by its amplitude. As the strength of the field is increased, a different regime emerges where linear scaling of the manipulation rate breaks down and complex dynamics are expected. By calibrating the spin rotation with an adiabatic passage, we have measured the room-temperature "strong-driving" dynamics of a single nitrogen vacancy center in diamond. With an adiabatic passage to calibrate the spin rotation, we observed dynamics on sub-nanosecond time scales. Contrary to conventional thinking, this breakdown of the rotating wave approximation provides opportunities for time-optimal quantum control of a single spin. PMID:19965386

  5. 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.

  6. 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.

  7. Quantum-gravity induced Lorentz violation and dynamical mass generation

    SciTech Connect

    Mavromatos, Nick E.

    2011-01-15

    In the eprint by Jean Alexandre [arXiv:1009.5834], a minimal extension of (3+1)-dimensional quantum electrodynamics has been proposed, which includes Lorentz violation (LV) in the form of higher-(spatial)-derivative isotropic terms in the gauge sector, suppressed by a mass scale M. The model can lead to dynamical mass generation for charged fermions. In this article, I elaborate further on this idea and I attempt to connect it to specific quantum-gravity models, inspired from string/brane theory. Specifically, in the first part of the article, I comment briefly on the gauge dependence of the dynamical mass generation in the approximations of J. Alexandre [arXiv:1009.5834.], and I propose a possible avenue for obtaining the true gauge-parameter-independent value of the mass by means of pinch technique argumentations. In the second part of the work, I embed the LV QED model into multibrane world scenarios with a view to provide a geometrical way of enhancing the dynamical mass to phenomenologically realistic values by means of bulk warp metric factors, in an (inverse) Randall-Sundrum hierarchy. Finally, in the third part of this paper, I demonstrate that such Lorentz-violating QED models may represent parts of a low-energy effective action (of Finsler-Born-Infeld type) of open strings propagating in quantum D0-particle stochastic space-time foam backgrounds, which are viewed as consistent quantum-gravity configurations. To capture correctly the quantum-fluctuating nature of the foam background, I replace the D0-recoil-velocity parts of this action by appropriate gradient operators in three-space, keeping the photon field part intact. This is consistent with the summation over world-sheet genera in the first-quantized string approach. I identify a class of quantum orderings which leads to the LV QED action of J. Alexandre, arXiv:1009.5834. In this way I argue, following the logic in that work, that the D-foam can lead to dynamically generated masses for charged-matter (fermionic) excitations interacting with it.

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

    SciTech Connect

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

    2007-01-01

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

  9. 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.

  10. Quantum trajectory dynamics in imaginary time with the momentum-dependent quantum potential

    SciTech Connect

    Garashchuk, Sophya

    2010-01-07

    The quantum trajectory dynamics is extended to the wave function evolution in imaginary time. For a nodeless wave function a simple exponential form leads to the classical-like equations of motion of trajectories, representing the wave function, in the presence of the momentum-dependent quantum potential in addition to the external potential. For a Gaussian wave function this quantum potential is a time-dependent constant, generating zero quantum force yet contributing to the total energy. For anharmonic potentials the momentum-dependent quantum potential is cheaply estimated from the global Least-squares Fit to the trajectory momenta in the Taylor basis. Wave functions with nodes are described in the mixed coordinate space/trajectory representation at little additional computational cost. The nodeless wave function, represented by the trajectory ensemble, decays to the ground state. The mixed representation wave functions, with lower energy contributions projected out at each time step, decay to the excited energy states. The approach, illustrated by computing energy levels for anharmonic oscillators and energy level splitting for the double-well potential, can be used for the Boltzmann operator evolution.

  11. 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).

  12. Coherent multi-flavour spin dynamics in a fermionic quantum gas

    NASA Astrophysics Data System (ADS)

    Krauser, Jasper S.; Heinze, Jannes; Fläschner, Nick; Götze, Sören; Jürgensen, Ole; Lühmann, Dirk-Sören; Becker, Christoph; Sengstock, Klaus

    2012-11-01

    Microscopic spin-interaction processes are fundamental for global static and dynamical magnetic properties of many-body systems. Quantum gases as pure and well-isolated systems offer intriguing possibilities to study basic magnetic processes including non-equilibrium dynamics. Here, we report on the realization of a well-controlled fermionic spinor gas in an optical lattice with tunable effective spin ranging from 1/2 to 9/2. We observe long-lived intrinsic spin oscillations and investigate the transition from two-body to many-body dynamics. The latter involves a complex interplay of spin and spatial degrees of freedom and implies an instability of an initially band insulating state. Using an external magnetic field we control the dimensionality of the system and tune the spin oscillations in and out of resonance. Our results open new routes to study quantum magnetism of fermionic particles beyond conventional spin 1/2 systems.

  13. Quantum dynamics in a tiered non-Markovian environment

    NASA Astrophysics Data System (ADS)

    Fruchtman, Amir; Lovett, Brendon W.; Benjamin, Simon C.; Gauger, Erik M.

    2015-02-01

    We introduce a new analytical method for studying the open quantum systems problem of a discrete system weakly coupled to an environment of harmonic oscillators. Our approach is based on a phase space representation of the density matrix for a system coupled to a two-tiered environment. The dynamics of the system and its immediate environment are resolved in a non-Markovian way, and the environmental modes of the inner environment can themselves be damped by a wider ‘universe’. Applying our approach to the canonical cases of the Rabi and spin-boson models we obtain new analytical expressions for an effective thermalization temperature and corrections to the environmental response functions as direct consequences of considering such a tiered environment. A comparison with exact numerical simulations confirms that our approximate expressions are remarkably accurate, while their analytic nature offers the prospect of deeper understanding of the physics which they describe. A unique advantage of our method is that it permits the simultaneous inclusion of a continuous bath as well as discrete environmental modes, leading to wide and versatile applicability.

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

    PubMed

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

    2014-08-01

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

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

    NASA Astrophysics Data System (ADS)

    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.

  16. Resonant Rayleigh scattering dynamics of excitons in single quantum wells

    NASA Astrophysics Data System (ADS)

    Kocherscheidt, G.; Langbein, W.; Woggon, U.; Savona, V.; Zimmermann, R.; Reuter, D.; Wieck, A. D.

    2003-08-01

    The resonant Rayleigh scattering dynamics of excitons in single GaAs quantum wells is investigated. The deviation of the measured intensity from the ideal ensemble average is analyzed as a function of the speckle ensemble size. The influence of the amplitude and correlation length of the exciton disorder potential is traced using a series of samples with varying inhomogeneous broadening and interface island sizes. The experimental data are compared with theoretical predictions using exciton states of spatially uncorrelated energies, as well as full calculations of the exciton polarization dynamics using a more realistic disorder potential including the formation of monolayer islands. Deviations from the dynamics of uncorrelated states are found at early times after excitation. They are reproduced by the calculations possessing a state correlation due to quantum mechanical level repulsion and a finite correlation length for the disorder potential. Additionally, the presence of a long-range disorder potential in the micrometer range is suggested. Changing the disorder potential by varying the island size influences the observed dynamics systematically according to the different disorder correlation lengths.

  17. Preserving photon qubits in an unknown quantum state with Knill dynamical decoupling: towards an all optical quantum memory

    NASA Astrophysics Data System (ADS)

    Gupta, Manish K.; Navarro, Erik J.; Moulder, Todd A.; Mueller, Jason D.; Balouchi, Ashkan; Brown, Katherine L.; Lee, Hwang; Dowling, Jonathan P.

    2015-03-01

    The implementation of polarization-based quantum communication is limited by signal loss and decoherence caused by the birefringence of a single-mode fiber. We investigate the Knill dynamical decoupling scheme, implemented using half-wave plates, to minimize decoherence and show that a fidelity greater than 99% can be achieved in absence of rotation error and fidelity greater than 96% can be achieved in presence of rotation error. Such a scheme can be used to preserve any quantum state with high fidelity and has potential application for constructing all optical quantum delay line, quantum memory, and quantum repeater.

  18. Preserving photon qubits in an unknown quantum state with Knill dynamical decoupling: Towards an all optical quantum memory

    NASA Astrophysics Data System (ADS)

    Gupta, Manish K.; Navarro, Erik J.; Moulder, Todd A.; Mueller, Jason D.; Balouchi, Ashkan; Brown, Katherine L.; Lee, Hwang; Dowling, Jonathan P.

    2015-03-01

    The implementation of polarization-based quantum communication is limited by signal loss and decoherence caused by the birefringence of a single-mode fiber. We investigate the Knill dynamical decoupling scheme, implemented using half-wave plates, to minimize decoherence and show that a fidelity greater than 99 % can be achieved in the absence of rotation error and a fidelity greater than 96 % can be achieved in the presence of rotation error. Such a scheme can be used to preserve any quantum state with high fidelity and has potential application for constructing all optical quantum delay lines, quantum memory, and quantum repeaters.

  19. Relaxation Dynamics and Pre-thermalization in an isolated Quantum System

    NASA Astrophysics Data System (ADS)

    Schmiedmayer, Jörg

    2012-02-01

    Understanding non-equilibrium dynamics of many-body quantum systems is crucial for understanding many fundamental and applied physics problems ranging from decoherence and equilibration to the development of future quantum technologies such as quantum computers which are inherently non-equilibrium quantum systems. One of the biggest challenges is that there is no general approach to characterize the resulting quantum states. In this talk I will present how to use the full distribution functions of a quantum observable to study the relaxation dynamics in one-dimensional quantum systems and to characterize the underlying many body states. Interfering two 1 dimensional quantum gases allows to study how the coherence created between the two many body systems by the splitting process [1] slowly dies by coupling to the many internal degrees of freedom available [2]. To reveal the nature of the quantum states behind this de-coherence we analyze the interference of the two evolving quantum systems. The full distribution function of the shot to shot variations of the interference patterns [3,4], especially its higher moments, allows characterizing the underlying physical processes [5]. Two distinct regimes are clearly visible in the experiment: for short length scales the system is characterized by spin diffusion, for long length scales by spin decay [6]. After a rapid evolution the distributions approach a steady state which can be characterized by thermal distribution functions. Interestingly, its (effective) temperature is over five times lower than the kinetic temperature of the initial system. Our system, being a weakly-interacting Bosons in one dimension, is nearly integrable and the dynamics is constrained by constants of motion which leads to the establishment of a generalized Gibbs ensemble and pre-thermalization. We therefore interpret our observations as an illustration of the fast relaxation of a nearly integrable many-body system to a quasi-steady state through de-phasing. The observation of an effective temperature significant different from the expected kinetic temperature supports the observation of the generalized Gibbs state [6]. [4pt] [1] T. Schumm et al. Nature Physics, 1, 57 (2005).[0pt] [2] S. Hofferberth et al. Nature 449, 324 (2007).[0pt] [3] A. Polkovnikov, et al. Proc. Natl. Acad. Sci. 103, 6125 (2006); V. Gritsev, et al., Nature Phys. 2, 705 (2006); [0pt] [4] S. Hofferberth et al. Nature Physics 4, 489 (2008); [0pt] [5] T. Kitagawa, et al., Phys. Rev. Lett. 104, 255302 (2010); New Journal of Physcs, 13 073018 (2011)[0pt] [6] Gring et al., to be published

  20. 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.

  1. Phase space theory of quantum–classical systems with nonlinear and stochastic dynamics

    SciTech Connect

    Buri?, Nikola Popovi?, Duška B.; Radonji?, Milan; Prvanovi?, Slobodan

    2014-04-15

    A novel theory of hybrid quantum–classical systems is developed, utilizing the mathematical framework of constrained dynamical systems on the quantum–classical phase space. Both, the quantum and classical descriptions of the respective parts of the hybrid system are treated as fundamental. Therefore, the description of the quantum–classical interaction has to be postulated, and includes the effects of neglected degrees of freedom. Dynamical law of the theory is given in terms of nonlinear stochastic differential equations with Hamiltonian and gradient terms. The theory provides a successful dynamical description of the collapse during quantum measurement. -- Highlights: •A novel theory of quantum–classical systems is developed. •Framework of quantum constrained dynamical systems is used. •A dynamical description of the measurement induced collapse is obtained.

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

    NASA Astrophysics Data System (ADS)

    Yan, Yun-An; Zhou, Yun

    2015-08-01

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

  3. Comparative study of the performance of quantum annealing and simulated annealing

    NASA Astrophysics Data System (ADS)

    Nishimori, Hidetoshi; Tsuda, Junichi; Knysh, Sergey

    2015-01-01

    Relations of simulated annealing and quantum annealing are studied by a mapping from the transition matrix of classical Markovian dynamics of the Ising model to a quantum Hamiltonian and vice versa. It is shown that these two operators, the transition matrix and the Hamiltonian, share the eigenvalue spectrum. Thus, if simulated annealing with slow temperature change does not encounter a difficulty caused by an exponentially long relaxation time at a first-order phase transition, the same is true for the corresponding process of quantum annealing in the adiabatic limit. One of the important differences between the classical-to-quantum mapping and the converse quantum-to-classical mapping is that the Markovian dynamics of a short-range Ising model is mapped to a short-range quantum system, but the converse mapping from a short-range quantum system to a classical one results in long-range interactions. This leads to a difference in efficiencies that simulated annealing can be efficiently simulated by quantum annealing but the converse is not necessarily true. We conclude that quantum annealing is easier to implement and is more flexible than simulated annealing. We also point out that the present mapping can be extended to accommodate explicit time dependence of temperature, which is used to justify the quantum-mechanical analysis of simulated annealing by Somma, Batista, and Ortiz. Additionally, an alternative method to solve the nonequilibrium dynamics of the one-dimensional Ising model is provided through the classical-to-quantum mapping.

  4. 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.

  5. The Quantum Electron Dynamics of Materials Subjected to Extreme Environments

    NASA Astrophysics Data System (ADS)

    Theofanis, Patrick Lauren

    Quantum wavepacket molecular dynamics simulations are used to study the effects of extreme environments on materials. The electron forcefield (eFF) method provides energies and forces from which wavepackets can be propagated in time under conditions ranging from standard temperature and pressure to tens of thousands of Kelvin and hundreds of GPa of pressure with strain rates as high as 1 km per second. Using this technique nanometer scale systems with hundreds of thousands of particles can be simulated for up to hundreds of picoseconds. High strain rate fracture in solids is accompanied by the emission of electrons and photons, though atomistic simulations have thus far been unable to capture such processes. The eFF method for nonadiabatic dynamics accounts for electron emission and large potential differences consistent with the experiments, providing the first atomistic description of the origin of these effects. The effects that we explain are (1) loading of a crack leads to a sudden onset of crack propagation at 7 GPa followed by uniform velocity of the crack at 2500 km/sec after initiation, and (2) voltage fluctuations in the 10--400 mV range, charge creation (up to 1011 carriers/cm 2), and current production (up to 1.3 mA). The development of an effective core potential for eFF enabled this large scale study. Using the eFF wavepacket molecular dynamics method, simulations of the single shock Hugoniot are reported for crystalline polyethylene (PE). The eFF results are in good agreement with previous DFT theories and experimental data which is available up to 80 GPa. We predict shock Hugoniots for PE up to 350 GPa. In addition, we analyze the phase transformations that occur due to heating. Our analysis includes ionization fraction, molecular decomposition, and electrical conductivity during isotropic compression. We find that above a compression of 2.4 g/cm3 the PE structure transforms into a Lennard-Jones fluid, leading to a sharp increase in electron ionization and a significant increase in system conductivity. eFF accurately reproduces shock pressures and temperatures for PE along the single shock Hugoniot.

  6. From Classical to Quantum: New Canonical Tools for the Dynamics of Gravity

    NASA Astrophysics Data System (ADS)

    Höhn, P. A.

    2012-05-01

    In a gravitational context, canonical methods offer an intuitive picture of the dynamics and simplify an identification of the degrees of freedom. Nevertheless, extracting dynamical information from background independent approaches to quantum gravity is a highly non-trivial challenge. In this thesis, the conundrum of (quantum) gravitational dynamics is approached from two different directions by means of new canonical tools. This thesis is accordingly divided into two parts: In the first part, a general canonical formalism for discrete systems featuring a variational action principle is developed which is equivalent to the covariant formulation following directly from the action. This formalism can handle evolving phase spaces and is thus appropriate for describing evolving lattices. Attention will be devoted to a characterization of the constraints, symmetries and degrees of freedom appearing in such discrete systems which, in the case of evolving phase spaces, is time step dependent. The advantage of this formalism is that it does not depend on the particular discretization and, hence, is suitable for coarse graining procedures. This formalism is applicable to discrete mechanics, lattice field theories and discrete gravity models---underlying some approaches to quantum gravity---and, furthermore, may prove useful for numerical imple mentations. For concreteness, these new tools are employed to formulate Regge Calculus canonically as a theory of the dynamics of discrete hypersurfaces in discrete spacetimes, thereby removing a longstanding obstacle to connecting covariant simplicial gravity models with canonical frameworks. This result is interesting in view of several background independent approaches to quantum gravity. In addition, perturbative expansions around symmetric background solutions of Regge Calculus are studied up to second order. Background gauge modes generically become propagating at second order as a consequence of a symmetry breaking. In the second part of this thesis, the paradigm of relational dynamics is considered. Dynamical observables in gravity are relational. Unfortunately, their construction and evaluation is notoriously difficult, especially in the quantum theory. An effective canonical framework is devised which permits to evaluate the semiclassical relational dynamics of constrained quantum systems by sidestepping technical problems associated with explicit constructions of physical Hilbert spaces. This effective approach is well-geared for addressing the concept of relational evolution in general quantum cosmological models since it (i) allows to depart from idealized relational `clock references’ and, instead, to employ generic degrees of freedom as imperfect relational `clocks’, (ii) enables one to systematically switch between different such `clocks’ and (iii) yields a consistent (temporally) local time evolution with transient observables so long as semiclassicality holds. These techniques are illustrated by toy models and, finally, are applied to a non-integrable cosmological model. It is argued that relational evolution is generically only a transient and semiclassical phenomenon

  7. 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. PMID:22355756

  8. 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.

  9. Extension of the wave packet molecular dynamics method towards the accurate quantum simulations of electron dynamics

    NASA Astrophysics Data System (ADS)

    Valuev, I. A.; Morozov, I. V.

    2015-11-01

    In this paper, we review a multiple-wavepacket version of the Antisymmetrized Wave Packet Molecular Dynamics (AWPMD), that may be utilized to increase the accuracy and the performance of this quantum simulation method. The original WPMD method is based on parameterization of the electron wave function by a single Gaussian wave packet. It gives qualitatively better results than the classical Molecular Dynamics but the quantitative description of essentially quantum systems is rather poor. In this work, we describe a new technique based on multiple Gaussian expansion of the single-electron wave function, which is called Split Wave Packet Molecular Dynamics (SWPMD). The related theoretical formalism is given, followed by the analysis of static and dynamical properties of a quantum system of several particles, where the simulation results may be compared to the theoretical predictions. The tests are based on ionization of hydrogen atom under a strong laser pulse. We demonstrate that the SWPMD method may significantly improve the accuracy of the model wave function and enables one to simulate the quantum branching processes, including the tunneling, which was impossible in the single-wavepacket version of the method.

  10. Terahertz Dynamics of Quantum-Confined Electrons in Carbon Nanomaterials

    NASA Astrophysics Data System (ADS)

    Ren, Lei

    The terahertz (THz) frequency range. 0.1 - 20 THz, exists between the microwave and infrared ranges and contains abundant information on the dynamics of charge and spin carriers in condensed matter systems. Since its advent two decades ago, THz spectroscopy has been extensively used to study a wide range of solid state materials, including typical semiconductors, conducting polymers, insulators, superconductors, and artificially grown structures such as quantum wells. In these systems, electronic and photonic events tend to occur on the time scale of tens to hundreds of femtoseconds, which results in many important excitations, resonances and dynamical phenomena in the THz frequency range. In this dissertation work, we have developed a typical THz time-domain spectroscopy (TDS) system to investigate the THz dynamics of quantum-confined electrons in two important types of carbon nanomaterial: single-walled carbon nanotubes (SWNTs) and graphene. Polarization dependent THz transmission measurements were conducted on a highly-aligned SWNT film on a sapphire substrate, revealing extremely high anisotropy: virtually no attenuation was observed when the polarization of the THz beam was perpendicular to the nanotube axis, while the THz beam was strongly absorbed when its polarization was parallel to the tube axis. From the measured absorption anisotropy, we calculated the reduced linear dichrosim to be 3, corresponding to a nematic order parameter of 1. These observations are a direct result of the one-dimensional nature of conduction electrons in the nanotubes and at the same time, demonstrate that any misalignment of nanotubes in the film mast have characteristic length scales much smaller than the wavelengths used in these experiments (1.5 mm -- 150 mum). Based on this work, an ideal THz linear polarizer built with parallel stacks of such aligned SWNT films was synthesized, exhibiting a degree of polarization of 99.9% throughout the frequency range 0.2 -- 2.2 THz and a high extinction ratio of 10--3 (or 30 dB). The THz complex conductivity of the thin SWNT film was extracted through a proper model directly from the TDS data without Kramers-Kronig analysis. Both real and imaginary parts of the conductivity showed a non-Drude frequency dependence, indicating the presence of plasmon-dipole resonance at higher frequencies. Finally, the optical conductivity of large-area. graphene grown from solid state carbon source was studied in a wide spectral range (7 cm --1 -- 9500 cm--1) using THz-TDS and Fourier transform infrared spectroscopy. We observed that the Fermi level Ef of graphene could be tuned by both electrical gating and thermal annealing. The optical conductivity measured at different carrier concentrations exhibited Drude-like frequency dependence, and different 2 Ef onsets in the spectrum were probed as well.

  11. Quantum dynamics of an optical cavity coupled to a thin semitransparent membrane: Effect of membrane absorption

    SciTech Connect

    Biancofiore, C.; Karuza, M.; Galassi, M.; Natali, R.; Vitali, D.; Tombesi, P.; Di Giuseppe, G.

    2011-09-15

    We study the quantum dynamics of the cavity optomechanical system formed by a Fabry-Perot cavity with a thin vibrating membrane at its center. We determine in particular to what extent optical absorption by the membrane hinders reaching a quantum regime for the cavity-membrane system. We show that even though membrane absorption may significantly lower the cavity finesse and also heat the membrane, one can still simultaneously achieve ground state cooling of a vibrational mode of the membrane and stationary optomechanical entanglement with state-of-the-art apparatuses.

  12. 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.

  13. Gain dynamics and saturation in semiconductor quantum dot amplifiers

    NASA Astrophysics Data System (ADS)

    Berg, T. W.; Mørk, J.; Hvam, J. M.

    2004-11-01

    Quantum dot (QD)-based semiconductor optical amplifiers offer unique properties compared with conventional devices based on bulk or quantum well material. Due to the bandfilling properties of QDs and the existence of a nearby reservoir of carriers in the form of a wetting layer, QD semiconductor optical amplifiers may be operated in regimes of high linearity, i.e. with a high saturation power, but can also show strong and fast nonlinearities by breaking the equilibrium between discrete dot states and the continuum of wetting layer states. In this paper, we analyse the interplay of these two carrier populations in terms of a simple rate equation model. Based on the steady-state and small-signal properties of the model, we analyse and discuss the optical modulation response and the four-wave mixing properties of QD semiconductor optical amplifiers, in particular emphasizing the role of ultrafast gain dynamics.

  14. High-performance dynamic quantum clustering on graphics processors

    SciTech Connect

    Wittek, Peter

    2013-01-15

    Clustering methods in machine learning may benefit from borrowing metaphors from physics. Dynamic quantum clustering associates a Gaussian wave packet with the multidimensional data points and regards them as eigenfunctions of the Schroedinger equation. The clustering structure emerges by letting the system evolve and the visual nature of the algorithm has been shown to be useful in a range of applications. Furthermore, the method only uses matrix operations, which readily lend themselves to parallelization. In this paper, we develop an implementation on graphics hardware and investigate how this approach can accelerate the computations. We achieve a speedup of up to two magnitudes over a multicore CPU implementation, which proves that quantum-like methods and acceleration by graphics processing units have a great relevance to machine learning.

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

    PubMed

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

    2016-03-01

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

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

    SciTech Connect

    Mukherjee, Jayanta; McInerney, John G.

    2009-05-15

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

  17. 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.

  18. 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.

  19. Development of Ultra-Accelerated Quantum Chemical Molecular Dynamics Method for Gaseous Electronics Applications

    NASA Astrophysics Data System (ADS)

    Miyamoto, Akira; Inaba, Kenji; Miura, Ryuji; Suzuki, Ai; Hatakeyama, Nozomu; Matsukuma, Masaaki; Matsuzaki, Kazuyoshi; Tohoku University Collaboration; Tokyo Electron Limited Collaboration

    2014-10-01

    Much attention has been given to the computational design of complex chemical dynamic processes including various solid surface reactions including gaseous electronics. For this purpose we have developed novel quantum chemical molecular dynamics method called ultra-accelerated quantum-chemical molecular dynamics (UA-QCMD) method which is around 10,000,000 times faster than the conventional first principles molecular dynamics method. In the present study we demonstrated that the quantum chemical calculation in UA-QCMD, that is Colors, has high accuracy in comparison with DFT and thermodynamic data. On the basis of high speed and high accuracy calculation of the UA-QCMD method we have confirmed that the method is effective for investigating dynamic mechanism of a variety of gaseous electronics processes including oxidation process of Si crystal with O2, H2O and O radical, oxidation process of Ge crystal with O radical and planarization process of Ru with the gas cluster ion beam (GCIB). The calculated results have been demonstrated to agree well with experimental results and give detailed mechanism of these gaseous electronics reaction processes.

  20. 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 boundary method, the Dirichlet to Neumann mapping, Gummel iteration, and Krylov space techniques, is employed to improve the accuracy, efficiency, and robustness of model simulations. Finally, comparisons between the present model predictions and experimental data of current-voltage curves, as well as current-concentration curves of the Gramicidin A channel, verify our new model. PMID:22482542

  1. 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 boundary method, the Dirichlet to Neumann mapping, Gummel iteration, and Krylov space techniques, is employed to improve the accuracy, efficiency, and robustness of model simulations. Finally, comparisons between the present model predictions and experimental data of current-voltage curves, as well as current-concentration curves of the Gramicidin A channel, verify our new model. PMID:22482542

  2. 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

  3. 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.

  4. 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.

  5. Ultrafast exciton dynamics in InAs/ZnSe nanocrystal quantum dots.

    PubMed

    Cadirci, Musa; Stubbs, Stuart K; Hardman, Samantha J O; Masala, Ombretta; Allan, Guy; Delerue, Christophe; Pickett, Nigel; Binks, David J

    2012-11-21

    Colloidal nanocrystal quantum dots with a band gap in the near infra-red have potential application as the emitters for telecommunications or in vivo imaging, or as the photo-absorbing species in next generation solar cells or photodetectors. However, electro- and photoluminescence yields and the efficiency with which photo-generated charges can be extracted from quantum dots depend on the total rate of recombination, which can be dominated by surface-mediated processes. In this study, we use ultrafast transient absorption spectroscopy to characterise the recombination dynamics of photo-generated charges in InAs/ZnSe nanocrystal quantum dots. We find that recombination is dominated by rapid, sub-nanosecond transfer of conduction band electrons to surface states. For the size of dots studied, we also find no evidence of significant multiple exciton generation for photon energies up to 3.2 times the band gap, in agreement with our theoretical modelling. PMID:22968520

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

    NASA Astrophysics Data System (ADS)

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

    2012-11-01

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

  7. Numerical Studies of the Quantum Adiabatic Algorithm

    NASA Astrophysics Data System (ADS)

    Young, A. P.; Hen, Itay

    2015-09-01

    Quantum annealers promise to solve practical optimization problems potentially faster than conventional classical computers. One of the major ongoing debates in this context pertains to their robustness against the decohering effects of finite temperature and interactions with the environment. We argue that even in an ideal setting of very low temperatures and in the absence of a decohering environment, quantum annealers do not necessarily perform better than classical heuristic solvers. Here, we numerically study the performance of the quantum adiabatic algorithm (QAA) on a variety of constraint satisfaction problems and a spin glass problem by studying the size dependence of the minimum energy gap during the evolution of the QAA. We do so by employing Quantum Monte Carlo schemes as these allow us to study these problems at much larger scales than exact methods would allow. We find that in all cases a quantum phase transition occurs and the minimum gap decreases exponentially with system size, leading to an exponentially large running time for the QAA. Based on these and other results, we briefly discuss potential modifications to the QAA that may improve the scaling of the minimum gap, leading to faster quantum adiabatic algorithms.

  8. Complex dynamics in quantum dot light emitting diodes

    NASA Astrophysics Data System (ADS)

    Naimee, Kais Al; Husseini, Hussein Al; Abdalah, Sora F.; Khursan, Amin Al; Khedir, Ali H.; Meucci, Riccardo; Arecchi, Fortunato T.

    2015-11-01

    We report both experimentally and theoretical investigation the appearance of Mixed Mode Oscillations (MMOs) and chaotic spiking in a Quantum Dot Light Emitting Diode (QDLED). In the theoretical treatment the proposed model reproduces Homoclinic Chaos (HC) and MMOs. The dynamics is completely determined by the variation of the injecting bias current in the wetting layer of the QDLED. The influence of the injecting current on the transition between Mixed Mode Oscillations and chaotic behavior has been also investigated. It was found that the theoretical model verifies the experimental findings.

  9. Non-equilibrium dynamics of isolated quantum systems

    NASA Astrophysics Data System (ADS)

    Calabrese, Pasquale

    2015-03-01

    The non-equilibrium dynamics of isolated quantum systems represent a theoretical and experimental challenge raising many fundamental questions with applications to different fields of modern physics. In these proceedings, we briefly review some of the recent findings on the subject, with particular emphasis to the existence of stationary expectation values of local observables and to their statistical mechanics description. It turns out that the appropriate statistical ensemble describing these asymptotic values depends on whether the Hamiltonian governing the time evolution is integrable or not.

  10. Three Dimensional Characterization of Quantum Vortex Dynamics in Superfluid Helium

    NASA Astrophysics Data System (ADS)

    Meichle, David; Lathrop, Daniel

    2015-03-01

    Vorticity is constrained to line-like topological defects in quantum superfluids, such as liquid Helium below the Lambda transition. We have invented a novel method to disperse fluorescent nanoparticles directly into the superfluid which become trapped on the vortex cores, providing optical tracers. Using a newly constructed multi-camera stereographic microscope, we present data dynamically characterizing vortex reconnections and the subsequent emission of Kelvin waves fully in three dimensions. Statistics of thermally driven counterflow will be compared in 3D to previous measurements in projection.

  11. Dynamic quantum secret sharing protocol based on GHZ state

    NASA Astrophysics Data System (ADS)

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

    2014-08-01

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

  12. 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.

  13. 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 ? ) ? O 2 ( 3 ?g - ) + 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.

  14. Quantum optics. Quantum dynamics of an electromagnetic mode that cannot contain N photons.

    PubMed

    Bretheau, L; Campagne-Ibarcq, P; Flurin, E; Mallet, F; Huard, B

    2015-05-15

    Electromagnetic modes are instrumental in building quantum machines. In this experiment, we introduce a method to manipulate these modes by effectively controlling their phase space. Preventing access to a single energy level, corresponding to a number of photons N, confined the dynamics of the field to levels 0 to N - 1. Under a resonant drive, the level occupation was found to oscillate in time, similarly to an N-level system. Performing a direct Wigner tomography of the field revealed its nonclassical features, including a Schrödinger cat-like state at half period in the evolution. This fine control of the field in its phase space may enable applications in quantum information and metrology. PMID:25977546

  15. 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.

  16. Stationary states and quantum quench dynamics of Bose–Einstein condensates in a double-well potential

    NASA Astrophysics Data System (ADS)

    Wen, Linghua; Zhu, Qizhong; Xu, Tianfu; Jing, Xili; Liu, Cheng-Shi

    2016-01-01

    We consider the properties of stationary states and the dynamics of Bose–Einstein condensates (BECs) in a double-well (DW) potential with pair tunneling by using a full quantum-mechanical treatment. Furthermore, we study the quantum quench dynamics of the DW system when subjected to a sudden change of the Peierls phase. It is shown that strong pair tunneling evidently influences the energy spectrum structure of the stationary states. For relatively weak repulsive interatomic interactions, the dynamics of the DW system with a maximal initial population difference evolves from Josephson oscillations to quantum self-trapping as one increases the pair tunneling strength, while for large repulsion the strong pair tunneling inhibits the quantum self-trapping. In the case of attractive interatomic interactions, strong pair tunneling tends to destroy the Josephson oscillations and quantum self-trapping, and the system eventually enters a symmetric regime of zero population difference. Finally, the effect of the Peierls phase on the quantum quench dynamics of the system is analyzed and discussed. These new features are remarkably different from the usual dynamical behaviors of a BEC in a DW potential.

  17. 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.

  18. 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.

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

    SciTech Connect

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

    2014-10-15

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

  20. 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

  1. 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 groups. In particular, help was provided to students and scientists from non-EU countries. It is our great pleasure to thank those people and institutions whose help and support was crucial to the success of the meeting. We appreciate the enthusiastic support of our colleagues of the academic community, especially those from the Istituto Nazionale di Fisica Nucleare and the Universities of Cagliari, Pisa, Torino and Mississippi. Financial support was provided by the Istituto Nazionale di Fisica Nucleare, the Universities of Cagliari, Torino, Pisa and Mississippi. This was used largely to support participants, especially younger people. Special thanks go to Pietro Menotti (University of Pisa) and Stefano Sciuto (University of Torino) for their friendship and their universities' financial contributions. It is also a pleasure to acknowledge financial support from the Regione Autonoma della Sardegna and from Tiscali, the communications and Internet company, for providing free telephone cards. Technical support and local organisation was provided by the Sezione di Cagliari of the Istituto Nazionale di Fisica Nucleare. Warmest thanks go to our administrative and technical staff - Maria Assunta Lecca and Simona Renieri, for their untiring assistance, and to Palmasera Village and Hotel Smeraldo for their splendid hospitality. And finally, our gratitude goes to all the participants and especially the many experienced scientists. Their contributions highlighted the meeting and were largely without support. The success of the meeting is due to them and to the enthusiasm of the younger participants. The Editors January 2006 COMMITTEES Organising Committee Mariano Cadoni (Università and INFN Cagliari) Marco Cavaglià (University of Mississippi) Jeanette E. Nelson (Università and INFN Torino) Advisory Committee Orfeu Bertolami (IST Lisboa, Portugal) Luca Bombelli (Univ. Mississippi) Steve Carlip (UC Davis, USA) Alessandro D'Adda (INFN Torino, Italy) Stanley Deser (Brandeis, USA) Georgi Dvali (NYU, USA) Sergio Ferrara (CERN) Gian Francesco Giudice (CERN) Roman Jackiw (MIT, USA) Edward W. Kolb (Fermilab, USA) Luca Lusanna (INFN Firenze, Italy) Roy Maartens (Univ. Portsmouth, UK) Hermann Nicolai (AEI, Potsdam, Germany) Tullio Regge (Politecnico di Torino, Italy) Augusto Sagnotti (Univ. Roma Tor Vergata, Italy) Kellogg S. Stelle (Imperial College London, UK) Ruth Williams (DAMTP, Cambridge, UK) SPONSORS Istituto Nazionale di Fisica Nucleare Università di Cagliari Università di Torino University of Mississippi Università di Pisa Regione autonoma della Sardegna Tiscali LIST OF PARTICIPANTS Eun-Joo Ahn (University of Chicago, USA) David Alba (Università di Firenze, Italy) Stanislav Alexeyev (Lomonosov Moscow State U., Russia) Damiano Anselmi (Università di Pisa, Italy) Ignatios Antoniadis (CERN, Geneva, Switzerland) Maria Da Conceicao Bento (Instituto Superior Técnico, Lisboa, Portugal) Orfeu Bertolami (Instituto Superior Técnico, Lisboa, Portugal) Massimo Bianchi (Università di Roma Tor Vergata, Italy) Mariam Bouhmadi-Lopez (University of Portsmouth, UK) Raphael Bousso (University of California at Berkeley, USA) Mariano Cadoni (Università di Cagliari, Italy) Steven Carlip (University of California at Davis, USA) Roberto Casadio (Università di Bologna, Italy) Marco Cavaglià (University of Mississippi, USA) Demian Cho (Raman Research Institute, Bangalore, India) Theodosios Christodoulakis (University of Athens, Greece) Chryssomalis Chryssomalakos (Inst. de Ciencias Nucleares - UNAM, Mexico) Diego Julio Cirilo-Lombardo (JINR, Dubna, Russia) Denis Comelli INFN, Sezione di Ferrara, Italy ) Ruben Cordero-Elizalde (Instituto Politecnico Nacional, Mexico) Lorenzo Cornalba (Università di Roma Tor Vergata, Italy) Branislav Cvetkovic (Institute of Physics, Belgrade, Serbia ) Maro Cvitan (University of Zagreb, Croatia) Alessandro D'Adda (Università di Torino, Italy) Claudio Dappiaggi (Università di Pavia, Italy) Roberto De Leo (Università di Cagliari, Italy) Roberto De Pietri (Università di Parma, Italy) Giuseppe De Risi (Università di Bari, Italy) Hans-Thomas Elze (Univ. Federal do Rio de Janeiro, Brasil) Alessandro Fabbri (Università di Bologna, Italy) Sergey Fadeev (VNIIMS, Moscow, Russia) Serena Fagnocchi (Università di Bologna, Italy) Sara Farese (Universidad de Valencia, Spain) Alessandra Feo (Università di Parma, Italy) Dario Francia (Università di Roma Tor Vergata, Italy) Francesco Fucito (Università di Roma Tor Vergata, Italy) Dmitri Fursaev (JINR, Dubna, Russia) Daniel Galehouse (University of Akron, Ohio, USA) Remo Garattini (Università di Bergamo, Italy) Florian Girelli (Perimeter Institute, Waterloo, Canada) Luca Griguolo (Università di Parma, Italy) Daniel Grumiller (Universität Leipzig, Germany) Shinichi Horata (Hayama Center of Advanced Research, Japan) Giorgio Immirzi (Università di Perugia, Italy) Roman Jackiw (MIT, Cambridge, USA) Matyas Karadi (DAMTP, University of Cambridge, UK) Mikhail Katanaev (Steklov Mathematical Institute, Moscow, Russia) Claus Kiefer (Universität Koln, Germany) John Klauder (University of Florida, Gainesville, USA) Pavel Klepac (Masaryk University, Brno, Czech Republic) Jen-Chi Lee (National Chiao-Tung University, Taiwan) Carlos Leiva (Universidad de Tarapacá, Arica, Chile) Stefano Liberati (SISSA/ISAS, Trieste, Italy) Jorma Louko (University of Nottingham, UK) Luca Lusanna (INFN, Sezione di Firenze, Italy) Roy Maartens (University of Portsmouth, UK) Fotini Markopoulou (Perimeter Institute, Waterloo, Canada) Annalisa Marzuoli (Università di Pavia, Italy) Evangelos Melas (QMW, University of London, UK) Maurizio Melis (Università di Cagliary, Italy) Vitaly Melnikov (VNIIMS, Moscow, Russia) Guillermo A. Mena Marugan (CSIC, Madrid, Spain) Pietro Menotti (Università di Pisa, Italy) Salvatore Mignemi (Università di Cagliari, Italy) Aleksandar Mikovic (Universidade Lusófona, Lisboa, Portugal) Leonardo Modesto (Université de la Mediterranée, Marseille, 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"/>

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

    SciTech Connect

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

    2014-11-15

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

  3. Landauer's Principle in Multipartite Open Quantum System Dynamics.

    PubMed

    Lorenzo, S; McCloskey, R; Ciccarello, F; Paternostro, M; Palma, G M

    2015-09-18

    We investigate the link between information and thermodynamics embodied by Landauer's principle in the open dynamics of a multipartite quantum system. Such irreversible dynamics is described in terms of a collisional model with a finite temperature reservoir. We demonstrate that Landauer's principle holds, for such a configuration, in a form that involves the flow of heat dissipated into the environment and the rate of change of the entropy of the system. Quite remarkably, such a principle for heat and entropy power can be explicitly linked to the rate of creation of correlations among the elements of the multipartite system and, in turn, the non-Markovian nature of their reduced evolution. Such features are illustrated in two exemplary cases. PMID:26430974

  4. Landauer's Principle in Multipartite Open Quantum System Dynamics

    NASA Astrophysics Data System (ADS)

    Lorenzo, S.; McCloskey, R.; Ciccarello, F.; Paternostro, M.; Palma, G. M.

    2015-09-01

    We investigate the link between information and thermodynamics embodied by Landauer's principle in the open dynamics of a multipartite quantum system. Such irreversible dynamics is described in terms of a collisional model with a finite temperature reservoir. We demonstrate that Landauer's principle holds, for such a configuration, in a form that involves the flow of heat dissipated into the environment and the rate of change of the entropy of the system. Quite remarkably, such a principle for heat and entropy power can be explicitly linked to the rate of creation of correlations among the elements of the multipartite system and, in turn, the non-Markovian nature of their reduced evolution. Such features are illustrated in two exemplary cases.

  5. Non-Markovian Quantum Dynamics: Local versus Nonlocal

    NASA Astrophysics Data System (ADS)

    Chru?ci?ski, Dariusz; Kossakowski, Andrzej

    2010-02-01

    We analyze non-Markovian evolution of open quantum systems. It is shown that any dynamical map representing the evolution of such a system may be described either by a nonlocal master equation with a memory kernel or equivalently by an equation which is local in time. These two descriptions are complementary: if one is simple, the other is quite involved, or even singular, and vice versa. The price one pays for the local approach is that the corresponding generator keeps the memory about the starting point “t0.” This is the very essence of non-Markovianity. Interestingly, this generator might be highly singular; nevertheless, the corresponding dynamics is perfectly regular. Remarkably, the singularities of the generator may lead to interesting physical phenomena such as the revival of coherence or sudden death and revival of entanglement.

  6. Dynamical invariants and nonadiabatic geometric phases in open quantum systems

    SciTech Connect

    Sarandy, M. S.; Duzzioni, E. I.; Moussa, M. H. Y.

    2007-11-15

    We introduce an operational framework to analyze nonadiabatic Abelian and non-Abelian, cyclic and noncyclic, geometric phases in open quantum systems. In order to remove the adiabaticity condition, we generalize the theory of dynamical invariants to the context of open systems evolving under arbitrary convolutionless master equations. Geometric phases are then defined through the Jordan canonical form of the dynamical invariant associated with the superoperator that governs the master equation. As a by-product, we provide a sufficient condition for the robustness of the phase against a given decohering process. We illustrate our results by considering a two-level system in a Markovian interaction with the environment, where we show that the nonadiabatic geometric phase acquired by the system can be constructed in such a way that it is robust against both dephasing and spontaneous emission.

  7. Dynamics of e+ + H(ns)↦Ps(n‧s) + p in dense quantum plasmas

    NASA Astrophysics Data System (ADS)

    Nayek, Sujay; Ghoshal, Arijit

    2013-10-01

    The dynamics of e+ + H(ns)↦Ps(n‧s) + p in dense quantum plasmas has been investigated using a distorted-wave theory in momentum space. The interactions among the charged particles in the plasma have been represented by modified Debye-Huckel potentials or exponential cosine screened Coulomb potentials. Making use of simple variationally determined wave functions for the hydrogenic atom, it has been possible to obtain the distorted-wave scattering amplitude in a tractable form. A detailed study has been made on differential and total cross sections in the energy range 25-250 eV. It has been found that screening of the interaction potentials has a significant effect on the scattering dynamics. To the best of our knowledge, such a study on the differential and total cross sections for the electron capture processes in positron-hydrogen collisions in dense quantum plasma is reported first in the literature.

  8. 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.

  9. Energy dissipation and fluctuation response in driven quantum Langevin dynamics

    NASA Astrophysics Data System (ADS)

    Saito, Keiji

    2008-09-01

    Energy dissipation in a nonequilibrium steady state is studied in driven quantum Langevin systems. We study energy dissipation flow to thermal environment, and obtain a general formula for the average rate of energy dissipation using an autocorrelation function for the system variable. This leads to a general expression of the equality that connects the violation of the fluctuation-response relation to the rate of energy dissipation, the classical version of which was first studied by Harada and Sasa.

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

    NASA Astrophysics Data System (ADS)

    Bauer, M.

    2014-03-01

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

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

    PubMed

    Brieuc, Fabien; Dammak, Hichem; Hayoun, Marc

    2016-03-01

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

  12. 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. PMID:26119871

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

    PubMed Central

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

    2015-01-01

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

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

    NASA Astrophysics Data System (ADS)

    Tsampourakis, K.; Kominis, I. K.

    2015-11-01

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

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

    SciTech Connect

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

    2012-05-29

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

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

    SciTech Connect

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

    2010-06-01

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

  17. 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 laboratory (UCD). The measured signals were decomposed into the constituent dynamics of three transient populations: hot tightly bound excitons, relaxed tightly bound excitons, and separated trapped carriers (holes and electrons). The influenes of three external factors affecting the observed dynamics were explored: (1) excitation wavelength, (2) excitation fluence, and (3) presence of the hole scavenger HS -. Both higher-energy excitation photons and higher-intensity excitation induce slower relaxation of charge carriers to the band edge due to the need to dissipate excess excitation energy. Nonlinear decay kinetics of the relaxed exciton population is observed and demonstrated to arise from bimolecular trapping of excitons with low-density trap sites located at CdSe NR surface sites instead of the commonly resolved multiparticle Auger recombination mechanism. This is supported by the observed linear excitation-fluence dependence of the trapped-carrier population that is n umerically simulated and found to deviate from the excitation fluence dependence expected of Auger recombination kinetics. Introducing hole scavenging HS- has a negligible effect on the exciton kinetics, including migration and dissociation, and instead passivates surface trap states to induce the rapid elimination of holes after exciton dissociation. This increases the lifetime of the reactive electron population and increases measured photocatalytic H2 generation activity. A broad (200 nm) and persistent (20 ps) stimulated emission observed in the tightly bound excitons suggests their potential use as broadband microlasers. In chapter 3 (JPCL, 2688, 2011), the photocatalytic H2O splitting activities of CdSe and CdSe/CdS core/shell quantum dots, which were also synthesized in the Osterloh laboratory (UCD) are contrasted. CdSe/CdS core/shell quantum dots constructed from 4.0 nm CdSe quantum dots are shown to be strongly active for visible-light-driven photocatalytic H2 evolution in 0.1M Na 2S/Na2SO3 solution with a turnover number of 9.94 after 5 h at 103.9 ?mol/h. CdSe quantum dots themselves are only marginally active in 0.1 M Na2S/Na2SO3 solution with a turnover number of 1.10 after 5 h at 11.53 ?mol/h, while CdSe quantum dots in pure H2O are found to be completely inactive. Broad-band transient absorption spectroscopy is used to elucidate the mechanisms that facilitate the enhancement in the CdSe core/shell quantum dots, which is attributed to passivation of surface-deep trap states with energies lying below the reduction potential necessary for H2O reduction. Thus, it is shown that surface trapping dynamics and energetics can be manipulated to dictate the photocatalytic activities of novel CdSe quantum dot based photocatalytic materials. Chapter 4 builds upon this work examining the differences in dynamics that occur upon passivation of water soluble CdZnS alloy cores with ZnS shells, which were produced in the Snee laboratory (UI Chicago), via 400 nm pump broadband probe ultrafast transient absorption spectroscopy, and global analysis modeling. We also examine the perturbation invoked on charge carrier dynamics caused by growing Pd nanoparticles on the CdZnS/ZnS shell surface in-situ and note the cyclical charge carrier transfer that takes place. Both the CdZnS core and CdZnS/ZnS core/shell quantum dots exhibit unusually long lived excited states (much > 8 ns) while the CdZnS/ZnS.Pd tandem core/shell quantum dots recover much quicker (~3 ns). Additionally, ultrafast excitation fluence dependencies are used to characterize Auger recombination and the presence of two different trap state populations observable in the visible spectrum. In chapter 5 (JACS, 20664, 2011), we switch from examining direct band-gap chalcogenide based quantum dots to Si quantum dots synthesized in the Kauzlarich laboratory (UCD), which exhibit an indirect band-gap. Here a microwave-assisted reaction to produce hydrogen-terminated silicon quantum dots is discussed. The Si quantum dots were passivated for water solubility via two different methods: hydrosilylation produced 3-aminopropenyl-terminated Si quantum dots, and a modified Stöber process produced silica-encapsulated Si quantum dots. Both methods produce water-soluble quantum dots with maximum emission at 414 nm, and after purification, the quantum dots exhibit intrinsic fluorescence quantum yield efficiencies of 15 and 23%, respectively. Even though the quantum dots have different surfaces, they exhibit nearly identical absorption and fluorescence spectra. Femtosecond transient absorption spectroscopy was used for temporal resolution of the photoexcited carrier dynamics between the quantum dots and ligand. The transient dynamics of the 3-aminopropenyl-terminated Si quantum dots is interpreted as a formation and decay of a charge-transfer excited state between the delocalized ? electrons of the carbon linker and the Si core excitons. This charge transfer state is stable for ~4 ns before reverting back to a more stable, long-living species. The silica-encapsulated Si QDs show a simpler spectrum without charge transfer dynamics. Appendix I (Chem. Mat., 1220, 2010), addresses the long-time (?s) transient kinetics associated with TiO2 and layered titanates (TBA2 2Ti4O9), which were synthesized in the Osterloh laboratory (UCD). Transient absorption data reveal that photogenerated electrons become trapped in mid band-gap states, from which they decay exponentially with a time-constant of 43.67 + 0.28 ms in titanates, which is much slower than the 68 + 1 ns observed for TiO2 nanocrystals. The slower kinetics observed for the TBA 2Ti4O9 nanosheets originates either from the presence of deeper trap sites on the sheets vs. the nanoparticles, more trap sites, or from more effective electron-hole separation because of the micrometer dimensions of the 2D lattice. Appendix II, depicts the visible solar spectrum at sea level detailing the percentage of photons and energy that exist within certain wavelength ranges.

  18. 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

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

    NASA Astrophysics Data System (ADS)

    Longhi, Stefano

    2014-06-01

    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 Hˆ(t) and the non-interacting ac-driven bosonic junction Hamiltonian enables to determine in a closed form the quasi energy spectrum of Hˆ(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.

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

    SciTech Connect

    Longhi, Stefano

    2014-06-15

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

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

    SciTech Connect

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

    2014-06-28

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

  2. 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.

  3. Probabilistic quantum phase-space simulation of Bell violations and their dynamical evolution

    NASA Astrophysics Data System (ADS)

    Rosales-Zárate, L.; Opanchuk, B.; Drummond, P. D.; Reid, M. D.

    2014-08-01

    Quantum simulations of Bell inequality violations are numerically obtained using probabilistic phase-space methods, namely, the positive-P representation. In this approach the moments of quantum observables are evaluated as moments of variables that have values outside the normal eigenvalue range. There is thus a parallel with quantum weak measurements and weak values. Nevertheless, the representation is exactly equivalent to quantum mechanics. A number of states violating Bell inequalities are sampled, demonstrating that these quantum paradoxes can be treated with probabilistic methods. We treat quantum dynamics by simulating the time evolution of the Bell state formed via parametric down-conversion and discuss multimode generalizations.

  4. Nonadiabatic quantum molecular dynamics with hopping. II. Role of nuclear quantum effects in atomic collisions

    NASA Astrophysics Data System (ADS)

    Fischer, M.; Handt, J.; Schmidt, R.

    2014-07-01

    The role of electron-nuclear correlations, i.e., quantum effects in the nuclear motion in atomic collisions with complex targets, is discussed using the recently developed nonadiabatic quantum molecular dynamics with hopping method [Fischer, Handt, and Schmidt, paper I of this series, Phys. Rev. A 90, 012525 (2014), 10.1103/PhysRevA.90.012525]. It is shown that the excitation process is nearly unaffected by electron-nuclear correlations as long as integral quantities are considered (total kinetic energy loss), whereas the relaxation mechanism of the molecular target is greatly affected (total fragmentation probability). To describe highly differential quantities (kinetic energy loss as a function of the scattering angle), however, the consideration of nuclear quantum effects during the initial excitation process is indispensable, even in collisions where one would expect purely classical behavior of the nuclei due to their small de Broglie wavelength. The calculations reproduce and explain in detail old but still unexplained experimental data of differential energy-loss spectroscopy in He +He and He +H2 collisions.

  5. 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.

  6. 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.

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

    NASA Astrophysics Data System (ADS)

    Delgado, F.; Muga, J. G.

    2015-11-01

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

  8. 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.

  9. Dynamics of two externally driven coupled quantum oscillators interacting with separate baths based on path integrals

    NASA Astrophysics Data System (ADS)

    Dorofeyev, Illarion

    2016-03-01

    The paper deals with the problem of dynamics of externally driven open quantum systems. Using the path integral methods we found an analytical expression for time-dependent density matrix of two externally driven coupled quantum oscillators interacting with different baths of oscillators. It is shown that at the zeroing of external forces the density matrix becomes identical to the previously obtained one for freely developing coupled oscillators. Mean values of observables and all elements of the covariance matrix composed by coordinates and momenta of two driven coupled oscillators are calculated. The time-dependent mean values, dispersions and covariances of coordinates of coupled oscillators at given external forces are numerically studied. It is shown that the larger the coupling constant the larger is the disturbances of the second oscillator due to external action on the first oscillator. Coupled dynamics of forced oscillators at relatively large coupling constant is demonstrated at different thermodynamic conditions.

  10. 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.)

  11. Adiabatic elimination of Gaussian subsystems from quantum dynamics under continuous measurement

    NASA Astrophysics Data System (ADS)

    ?ernotík, Ond?ej; Vasilyev, Denis V.; Hammerer, Klemens

    2015-07-01

    An ever broader range of physical platforms provides the possibility to study and engineer quantum dynamics under continuous measurements. In many experimental arrangements the system of interest is monitored by means of an ancillary device, whose sole purpose is to transduce the signal from the system to the measurement apparatus. Here we present a method of adiabatic elimination when the transducer consists of an arbitrary number of bosonic modes with Gaussian dynamics while the measured object can be any quantum system. Crucially, our approach can cope with the highly relevant case of finite temperature of the transducer, which is not easily achieved with other methods. We show that this approach provides a significant improvement in the readout of superconducting qubits in circuit QED already for a few thermal excitations and makes it possible to adiabatically eliminate optomechanical transducers relevant for frequency conversion between microwave and optical fields.

  12. 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.

  13. 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.

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

    SciTech Connect

    Gliebe, Cheryn E; Ananth, Nandini

    2008-05-22

    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 systems is described. We proposed the use of a semiclassical correction term to a preliminary quantum calculation using, for instance, a variational approach. This allows us to increase the accuracy significantly. Modeling Nonadiabatic dynamics has always been a challenge to classical simulations because the multi-state nature of the dynamics cannot be described accurately by the time evolution on a single average surface, as is the classical approach. We show that using the Meyer-Miller-Stock-Thoss (MMST) representation of the exact vibronic Hamiltonian in combination with the IVR allows us to accurately describe dynamics where the non Born-Oppenheimer regime. One final problem that we address is that of extending this method to the long time regime. We propose the use of a time independent sampling function in the Monte Carlo integration over the phase space of initial trajectory conditions. This allows us to better choose the regions of importance at the various points in time; by using more trajectories in the important regions, we show that the integration can be converged much easier. An algorithm based loosely on the methods of Diffusion Monte Carlo is developed that allows us to carry out this time dependent sampling in a most efficient manner.

  15. Theoretical studies of chemical reaction dynamics

    SciTech Connect

    Schatz, G.C.

    1993-12-01

    This collaborative program with the Theoretical Chemistry Group at Argonne involves theoretical studies of gas phase chemical reactions and related energy transfer and photodissociation processes. Many of the reactions studied are of direct relevance to combustion; others are selected they provide important examples of special dynamical processes, or are of relevance to experimental measurements. Both classical trajectory and quantum reactive scattering methods are used for these studies, and the types of information determined range from thermal rate constants to state to state differential cross sections.

  16. 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.

  17. 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

  18. Quantum control of orbital and spin dynamics in diamond using ultrafast optical pulses

    NASA Astrophysics Data System (ADS)

    Heremans, F. Joseph

    2015-03-01

    Optically addressable spin defects in solid-state materials have shown great potential for applications ranging from metrology to quantum information processing. Many of these experiments require a detailed understanding of the full Hamiltonian dynamics in order to develop precise quantum control. Here we use picosecond resonant optical pulses to investigate the coherent orbital and spin dynamics of the nitrogen-vacancy (NV) center in diamond, over timescales spanning six orders of magnitude. We implement an ultrafast optical pump-probe technique to study the NV center's orbital-doublet, spin-triplet excited state at cryogenic temperatures (T < 20 K), where the excited state becomes stable and optically coherent with the ground state. This technique, coupled with optical polarization selection rules, allows us to probe the coherent orbital dynamics of the NV center's excited state. These experiments reveal dynamics on femtosecond to nanosecond timescales due to the interplay between the ground and excited state orbital levels. This all-optical technique also provides a method to dynamically control the spin state of the NV center by harnessing the excited state structure. Through studying the spin dynamics of the NV center with coherent pulses of light, we are able to rotate the spin state on sub-nanosecond timescales. Furthermore, by tuning the excited-state spin Hamiltonian with an external magnetic field, we demonstrate arbitrary-axis spin rotations through controlled unitary evolution of the spin state. Extending this to the full excited-state manifold, we develop a time-domain quantum tomography technique to precisely map the NV center's excited state Hamiltonian. These techniques generalize to other systems and can be a powerful tool in characterizing and controlling qubits in other optically addressable spin systems. This work is supported by the AFOSR and NSF.

  19. Quantum dynamics simulations of interfacial charge-transfer in organic dye-sensitized solar cells

    NASA Astrophysics Data System (ADS)

    Rego, Luis G. C.; da Silva, R.; Hoff, D. A.

    2013-03-01

    We describe a novel time-dependent quantum-mechanics/molecular-mechanics method for studying electron transfer in dye sensitized semiconductor interfaces, that takes into account the interacting electron-hole quantum dynamics, the underlying nuclear fluctuations and solvation dynamics. We provide a comprehensive investigation of the quantum dynamics, the electronic and the structural properties of prototypical D- π-A organic dyes sensitizing the TiO2 anatase surface, both in vacuum and solvated by liquid acetonitrile. The organic dyes are comprised of an electron donating moiety and an anchoring acceptor moiety, conjugated by thiophene bridges. Although interfacial electron transfer is very efficient, it is demonstrated that the coupling between the photoexcited electron and the hole delays the electron injection. Simulations demonstrate that the solvent screens the dye from the surface, narrowing the absorption peaks and delaying the electron injection. We have also studied several aspects that are relevant for the recombination process, such as the role played by surface defects and the interaction of redox species with the TiO2 surface, and the effect of additives. J. Phys. Chem. C 116, 21169 (2012). The authors acknowledge support from CNPq and CAPES, Brazil

  20. Dynamics of Quantum Vorticity in a Random Potential

    SciTech Connect

    Link, Bennett

    2009-04-03

    I study the dynamics of a superfluid vortex in a random potential, as in the inner crust of a neutron star. Below a critical flow velocity of the ambient superfluid, a vortex is effectively immobilized by lattice forces even in the limit of zero dissipation. Low-velocity, translatory motion is not dynamically possible, a result with important implications for understanding neutron star precession and the dynamical properties of superfluid nuclear matter.