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Sample records for accurate quantum dynamics

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

    NASA Astrophysics Data System (ADS)

    Heaps, Charles W.; Mazziotti, David A.

    2016-08-01

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

  2. Fast and accurate quantum molecular dynamics of dense plasmas across temperature regimes

    DOE PAGES

    Sjostrom, Travis; Daligault, Jerome

    2014-10-10

    Here, we develop and implement a new quantum molecular dynamics approximation that allows fast and accurate simulations of dense plasmas from cold to hot conditions. The method is based on a carefully designed orbital-free implementation of density functional theory. The results for hydrogen and aluminum are in very good agreement with Kohn-Sham (orbital-based) density functional theory and path integral Monte Carlo calculations for microscopic features such as the electron density as well as the equation of state. The present approach does not scale with temperature and hence extends to higher temperatures than is accessible in the Kohn-Sham method and lowermore » temperatures than is accessible by path integral Monte Carlo calculations, while being significantly less computationally expensive than either of those two methods.« less

  3. Fast and accurate quantum molecular dynamics of dense plasmas across temperature regimes

    SciTech Connect

    Sjostrom, Travis; Daligault, Jerome

    2014-10-10

    Here, we develop and implement a new quantum molecular dynamics approximation that allows fast and accurate simulations of dense plasmas from cold to hot conditions. The method is based on a carefully designed orbital-free implementation of density functional theory. The results for hydrogen and aluminum are in very good agreement with Kohn-Sham (orbital-based) density functional theory and path integral Monte Carlo calculations for microscopic features such as the electron density as well as the equation of state. The present approach does not scale with temperature and hence extends to higher temperatures than is accessible in the Kohn-Sham method and lower temperatures than is accessible by path integral Monte Carlo calculations, while being significantly less computationally expensive than either of those two methods.

  4. Accurate quantum chemical calculations

    NASA Technical Reports Server (NTRS)

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

    1989-01-01

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

  5. 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.

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

    PubMed

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

    2015-03-01

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

  7. Approximate but accurate quantum dynamics from the Mori formalism: I. Nonequilibrium dynamics.

    PubMed

    Montoya-Castillo, Andrés; Reichman, David R

    2016-05-14

    We present a formalism that explicitly unifies the commonly used Nakajima-Zwanzig approach for reduced density matrix dynamics with the more versatile Mori theory in the context of nonequilibrium dynamics. Employing a Dyson-type expansion to circumvent the difficulty of projected dynamics, we obtain a self-consistent equation for the memory kernel which requires only knowledge of normally evolved auxiliary kernels. To illustrate the properties of the current approach, we focus on the spin-boson model and limit our attention to the use of a simple and inexpensive quasi-classical dynamics, given by the Ehrenfest method, for the calculation of the auxiliary kernels. For the first time, we provide a detailed analysis of the dependence of the properties of the memory kernels obtained via different projection operators, namely, the thermal (Redfield-type) and population based (NIBA-type) projection operators. We further elucidate the conditions that lead to short-lived memory kernels and the regions of parameter space to which this program is best suited. Via a thorough analysis of the different closures available for the auxiliary kernels and the convergence properties of the self-consistently extracted memory kernel, we identify the mechanisms whereby the current approach leads to a significant improvement over the direct usage of standard semi- and quasi-classical dynamics. PMID:27179468

  8. Approximate but accurate quantum dynamics from the Mori formalism: I. Nonequilibrium dynamics

    NASA Astrophysics Data System (ADS)

    Montoya-Castillo, Andrés; Reichman, David R.

    2016-05-01

    We present a formalism that explicitly unifies the commonly used Nakajima-Zwanzig approach for reduced density matrix dynamics with the more versatile Mori theory in the context of nonequilibrium dynamics. Employing a Dyson-type expansion to circumvent the difficulty of projected dynamics, we obtain a self-consistent equation for the memory kernel which requires only knowledge of normally evolved auxiliary kernels. To illustrate the properties of the current approach, we focus on the spin-boson model and limit our attention to the use of a simple and inexpensive quasi-classical dynamics, given by the Ehrenfest method, for the calculation of the auxiliary kernels. For the first time, we provide a detailed analysis of the dependence of the properties of the memory kernels obtained via different projection operators, namely, the thermal (Redfield-type) and population based (NIBA-type) projection operators. We further elucidate the conditions that lead to short-lived memory kernels and the regions of parameter space to which this program is best suited. Via a thorough analysis of the different closures available for the auxiliary kernels and the convergence properties of the self-consistently extracted memory kernel, we identify the mechanisms whereby the current approach leads to a significant improvement over the direct usage of standard semi- and quasi-classical dynamics.

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

    NASA Astrophysics Data System (ADS)

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

    2016-06-01

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

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

    PubMed Central

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

    2016-01-01

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

  11. Quantum Dynamics of Vinylidene Photodetachment on an Accurate Global Acetylene-Vinylidene Potential Energy Surface.

    PubMed

    Guo, Lifen; Han, Huixian; Ma, Jianyi; Guo, Hua

    2015-08-01

    Vinylidene is a high-energy isomer of acetylene, and the rearrangement of bonds in the two species serves as a prototype for isomerization reactions. Here, a full-dimensional quantum mechanical study of the vinylidene vibration is carried out on a recently developed global acetylene-vinylidene potential energy surface by simulating the photodetachment dynamics of the vinylidene anion. Several low-lying vibrational levels of the anion were first determined on a new ab initio based potential energy surface, and their photoelectron spectra were obtained within the Condon approximation. The vibrational features of the vinylidene isomer are found to agree well with the experiment in both positions and intensities, validating the global acetylene-vinylidene potential energy surface.

  12. Utilizing fast multipole expansions for efficient and accurate quantum-classical molecular dynamics simulations.

    PubMed

    Schwörer, Magnus; Lorenzen, Konstantin; Mathias, Gerald; Tavan, Paul

    2015-03-14

    Recently, a novel approach to hybrid quantum mechanics/molecular mechanics (QM/MM) molecular dynamics (MD) simulations has been suggested [Schwörer et al., J. Chem. Phys. 138, 244103 (2013)]. Here, the forces acting on the atoms are calculated by grid-based density functional theory (DFT) for a solute molecule and by a polarizable molecular mechanics (PMM) force field for a large solvent environment composed of several 10(3)-10(5) molecules as negative gradients of a DFT/PMM hybrid Hamiltonian. The electrostatic interactions are efficiently described by a hierarchical fast multipole method (FMM). Adopting recent progress of this FMM technique [Lorenzen et al., J. Chem. Theory Comput. 10, 3244 (2014)], which particularly entails a strictly linear scaling of the computational effort with the system size, and adapting this revised FMM approach to the computation of the interactions between the DFT and PMM fragments of a simulation system, here, we show how one can further enhance the efficiency and accuracy of such DFT/PMM-MD simulations. The resulting gain of total performance, as measured for alanine dipeptide (DFT) embedded in water (PMM) by the product of the gains in efficiency and accuracy, amounts to about one order of magnitude. We also demonstrate that the jointly parallelized implementation of the DFT and PMM-MD parts of the computation enables the efficient use of high-performance computing systems. The associated software is available online. PMID:25770527

  13. Utilizing fast multipole expansions for efficient and accurate quantum-classical molecular dynamics simulations

    SciTech Connect

    Schwörer, Magnus; Lorenzen, Konstantin; Mathias, Gerald; Tavan, Paul

    2015-03-14

    Recently, a novel approach to hybrid quantum mechanics/molecular mechanics (QM/MM) molecular dynamics (MD) simulations has been suggested [Schwörer et al., J. Chem. Phys. 138, 244103 (2013)]. Here, the forces acting on the atoms are calculated by grid-based density functional theory (DFT) for a solute molecule and by a polarizable molecular mechanics (PMM) force field for a large solvent environment composed of several 10{sup 3}-10{sup 5} molecules as negative gradients of a DFT/PMM hybrid Hamiltonian. The electrostatic interactions are efficiently described by a hierarchical fast multipole method (FMM). Adopting recent progress of this FMM technique [Lorenzen et al., J. Chem. Theory Comput. 10, 3244 (2014)], which particularly entails a strictly linear scaling of the computational effort with the system size, and adapting this revised FMM approach to the computation of the interactions between the DFT and PMM fragments of a simulation system, here, we show how one can further enhance the efficiency and accuracy of such DFT/PMM-MD simulations. The resulting gain of total performance, as measured for alanine dipeptide (DFT) embedded in water (PMM) by the product of the gains in efficiency and accuracy, amounts to about one order of magnitude. We also demonstrate that the jointly parallelized implementation of the DFT and PMM-MD parts of the computation enables the efficient use of high-performance computing systems. The associated software is available online.

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

    SciTech Connect

    Halverson, Thomas; Poirier, Bill

    2012-12-14

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

  15. The nature and role of quantized transition states in the accurate quantum dynamics of the reaction O + H2 yields OH + H

    NASA Technical Reports Server (NTRS)

    Chatfield, David C.; Friedman, Ronald S.; Lynch, Gillian C.; Truhlar, Donald G.; Schwenke, David W.

    1993-01-01

    Accurate quantum mechanical dynamics calculations are reported for the reaction probabilities of O(3P) + H2 yields OH + H with zero total angular momentum on a single potential energy surface. The results show that the reactive flux is gated by quantized transition states up to the highest energy studied, which corresponds to a total energy of 1.90 eV. The quantized transition states are assigned and compared to vibrationally adiabatic barrier maxima; their widths and transmission coefficients are determined; and they are classified as variational, supernumerary of the first kind, and supernumerary of the second kind. Their effects on state-selected and state-to-state reactivity are discussed in detail.

  16. An accurate and simple quantum model for liquid water.

    PubMed

    Paesani, Francesco; Zhang, Wei; Case, David A; Cheatham, Thomas E; Voth, Gregory A

    2006-11-14

    The path-integral molecular dynamics and centroid molecular dynamics methods have been applied to investigate the behavior of liquid water at ambient conditions starting from a recently developed simple point charge/flexible (SPC/Fw) model. Several quantum structural, thermodynamic, and dynamical properties have been computed and compared to the corresponding classical values, as well as to the available experimental data. The path-integral molecular dynamics simulations show that the inclusion of quantum effects results in a less structured liquid with a reduced amount of hydrogen bonding in comparison to its classical analog. The nuclear quantization also leads to a smaller dielectric constant and a larger diffusion coefficient relative to the corresponding classical values. Collective and single molecule time correlation functions show a faster decay than their classical counterparts. Good agreement with the experimental measurements in the low-frequency region is obtained for the quantum infrared spectrum, which also shows a higher intensity and a redshift relative to its classical analog. A modification of the original parametrization of the SPC/Fw model is suggested and tested in order to construct an accurate quantum model, called q-SPC/Fw, for liquid water. The quantum results for several thermodynamic and dynamical properties computed with the new model are shown to be in a significantly better agreement with the experimental data. Finally, a force-matching approach was applied to the q-SPC/Fw model to derive an effective quantum force field for liquid water in which the effects due to the nuclear quantization are explicitly distinguished from those due to the underlying molecular interactions. Thermodynamic and dynamical properties computed using standard classical simulations with this effective quantum potential are found in excellent agreement with those obtained from significantly more computationally demanding full centroid molecular dynamics

  17. Accurate molecular dynamics and nuclear quantum effects at low cost by multiple steps in real and imaginary time: Using density functional theory to accelerate wavefunction methods.

    PubMed

    Kapil, V; VandeVondele, J; Ceriotti, M

    2016-02-01

    The development and implementation of increasingly accurate methods for electronic structure calculations mean that, for many atomistic simulation problems, treating light nuclei as classical particles is now one of the most serious approximations. Even though recent developments have significantly reduced the overhead for modeling the quantum nature of the nuclei, the cost is still prohibitive when combined with advanced electronic structure methods. Here we present how multiple time step integrators can be combined with ring-polymer contraction techniques (effectively, multiple time stepping in imaginary time) to reduce virtually to zero the overhead of modelling nuclear quantum effects, while describing inter-atomic forces at high levels of electronic structure theory. This is demonstrated for a combination of MP2 and semi-local DFT applied to the Zundel cation. The approach can be seamlessly combined with other methods to reduce the computational cost of path integral calculations, such as high-order factorizations of the Boltzmann operator or generalized Langevin equation thermostats.

  18. Accurate molecular dynamics and nuclear quantum effects at low cost by multiple steps in real and imaginary time: Using density functional theory to accelerate wavefunction methods

    NASA Astrophysics Data System (ADS)

    Kapil, V.; VandeVondele, J.; Ceriotti, M.

    2016-02-01

    The development and implementation of increasingly accurate methods for electronic structure calculations mean that, for many atomistic simulation problems, treating light nuclei as classical particles is now one of the most serious approximations. Even though recent developments have significantly reduced the overhead for modeling the quantum nature of the nuclei, the cost is still prohibitive when combined with advanced electronic structure methods. Here we present how multiple time step integrators can be combined with ring-polymer contraction techniques (effectively, multiple time stepping in imaginary time) to reduce virtually to zero the overhead of modelling nuclear quantum effects, while describing inter-atomic forces at high levels of electronic structure theory. This is demonstrated for a combination of MP2 and semi-local DFT applied to the Zundel cation. The approach can be seamlessly combined with other methods to reduce the computational cost of path integral calculations, such as high-order factorizations of the Boltzmann operator or generalized Langevin equation thermostats.

  19. Accurate calculation of chemical shifts in highly dynamic H2@C60 through an integrated quantum mechanics/molecular dynamics scheme.

    PubMed

    Jiménez-Osés, Gonzalo; García, José I; Corzana, Francisco; Elguero, José

    2011-05-20

    A new protocol combining classical MD simulations and DFT calculations is presented to accurately estimate the (1)H NMR chemical shifts of highly mobile guest-host systems and their thermal dependence. This strategy has been successfully applied for the hydrogen molecule trapped into C(60) fullerene, an unresolved and challenging prototypical case for which experimental values have never been reproduced. The dependence of the final values on the theoretical method and their implications to avoid over interpretation of the obtained results are carefully described.

  20. Efficient and accurate modelling of quantum nanostructures

    NASA Astrophysics Data System (ADS)

    Ayad, Marina; Obayya, Salah S. A.; Swillam, Mohamed A.

    2016-03-01

    An efficient sensitivity analysis approach for quantum nanostructures is proposed. The imaginary time propagation method (ITP) is utilized to solve the Time Dependent Schrödinger's Equation (TDSE). Using this method, an extraction of all the modes and their sensitivity with respect to all the design parameters have been performed with minimal computational effort. The sensitivity analysis is performed using the Adjoint Variable Method (AVM) and results are comparable to those obtained using Central Finite Difference Method (CFD) applied directly on the response level.

  1. 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.

  2. Accurate fluorescence quantum yield determination by fluorescence correlation spectroscopy.

    PubMed

    Kempe, Daryan; Schöne, Antonie; Fitter, Jörg; Gabba, Matteo

    2015-04-01

    Here, we present a comparative method for the accurate determination of fluorescence quantum yields (QYs) by fluorescence correlation spectroscopy. By exploiting the high sensitivity of single-molecule spectroscopy, we obtain the QYs of samples in the microliter range and at (sub)nanomolar concentrations. Additionally, in combination with fluorescence lifetime measurements, our method allows the quantification of both static and collisional quenching constants. Thus, besides being simple and fast, our method opens up the possibility to photophysically characterize labeled biomolecules under application-relevant conditions and with low sample consumption, which is often important in single-molecule studies.

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

    SciTech Connect

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

    2015-04-14

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

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

    DOE PAGES

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

    2015-04-14

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

  5. 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.

  6. 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

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

    SciTech Connect

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

    2010-03-28

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

  8. An accurate, efficient algorithm for calculation of quantum transport in extended structures

    SciTech Connect

    Godin, T.J.; Haydock, R.

    1994-05-01

    In device structures with dimensions comparable to carrier inelastic scattering lengths, the quantum nature of carriers will cause interference effects that cannot be modeled by conventional techniques. The basic equations that govern these ``quantum`` circuit elements present significant numerical challenges. The authors describe the block recursion method, an accurate, efficient method for solving the quantum circuit problem. They demonstrate this method by modeling dirty inversion layers.

  9. Dynamical memory effects in correlated quantum channels

    NASA Astrophysics Data System (ADS)

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

    2016-09-01

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

  10. Accurately measuring dynamic coefficient of friction in ultraform finishing

    NASA Astrophysics Data System (ADS)

    Briggs, Dennis; Echaves, Samantha; Pidgeon, Brendan; Travis, Nathan; Ellis, Jonathan D.

    2013-09-01

    UltraForm Finishing (UFF) is a deterministic sub-aperture computer numerically controlled grinding and polishing platform designed by OptiPro Systems. UFF is used to grind and polish a variety of optics from simple spherical to fully freeform, and numerous materials from glasses to optical ceramics. The UFF system consists of an abrasive belt around a compliant wheel that rotates and contacts the part to remove material. This work aims to accurately measure the dynamic coefficient of friction (μ), how it changes as a function of belt wear, and how this ultimately affects material removal rates. The coefficient of friction has been examined in terms of contact mechanics and Preston's equation to determine accurate material removal rates. By accurately predicting changes in μ, polishing iterations can be more accurately predicted, reducing the total number of iterations required to meet specifications. We have established an experimental apparatus that can accurately measure μ by measuring triaxial forces during translating loading conditions or while manufacturing the removal spots used to calculate material removal rates. Using this system, we will demonstrate μ measurements for UFF belts during different states of their lifecycle and assess the material removal function from spot diagrams as a function of wear. Ultimately, we will use this system for qualifying belt-wheel-material combinations to develop a spot-morphing model to better predict instantaneous material removal functions.

  11. 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.

  12. 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.

  13. Ergodicity and mixing in quantum dynamics

    NASA Astrophysics Data System (ADS)

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

    2016-08-01

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

  14. Ergodicity and mixing in quantum dynamics.

    PubMed

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

    2016-08-01

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

  15. 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.

  16. Practical Schemes for Accurate Forces in Quantum Monte Carlo.

    PubMed

    Moroni, S; Saccani, S; Filippi, C

    2014-11-11

    While the computation of interatomic forces has become a well-established practice within variational Monte Carlo (VMC), the use of the more accurate Fixed-Node Diffusion Monte Carlo (DMC) method is still largely limited to the computation of total energies on structures obtained at a lower level of theory. Algorithms to compute exact DMC forces have been proposed in the past, and one such scheme is also put forward in this work, but remain rather impractical due to their high computational cost. As a practical route to DMC forces, we therefore revisit here an approximate method, originally developed in the context of correlated sampling and named here the Variational Drift-Diffusion (VD) approach. We thoroughly investigate its accuracy by checking the consistency between the approximate VD force and the derivative of the DMC potential energy surface for the SiH and C2 molecules and employ a wide range of wave functions optimized in VMC to assess its robustness against the choice of trial function. We find that, for all but the poorest wave function, the discrepancy between force and energy is very small over all interatomic distances, affecting the equilibrium bond length obtained with the VD forces by less than 0.004 au. Furthermore, when the VMC forces are approximate due to the use of a partially optimized wave function, the DMC forces have smaller errors and always lead to an equilibrium distance in better agreement with the experimental value. We also show that the cost of computing the VD forces is only slightly larger than the cost of calculating the DMC energy. Therefore, the VD approximation represents a robust and efficient approach to compute accurate DMC forces, superior to the VMC counterparts.

  17. Quantum Zeno dynamics in atoms and cavities

    NASA Astrophysics Data System (ADS)

    Gleyzes, Sébastien; Raimond, Jean-Michel

    2016-08-01

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

  18. Simulation of quantum dynamics with integrated photonics

    NASA Astrophysics Data System (ADS)

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

    2012-12-01

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

  19. 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.

  20. Quantum emitters dynamically coupled to a quantum field

    NASA Astrophysics Data System (ADS)

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

    2013-12-01

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

  1. 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.

  2. Accurate measurements of dynamics and reproducibility in small genetic networks

    PubMed Central

    Dubuis, Julien O; Samanta, Reba; Gregor, Thomas

    2013-01-01

    Quantification of gene expression has become a central tool for understanding genetic networks. In many systems, the only viable way to measure protein levels is by immunofluorescence, which is notorious for its limited accuracy. Using the early Drosophila embryo as an example, we show that careful identification and control of experimental error allows for highly accurate gene expression measurements. We generated antibodies in different host species, allowing for simultaneous staining of four Drosophila gap genes in individual embryos. Careful error analysis of hundreds of expression profiles reveals that less than ∼20% of the observed embryo-to-embryo fluctuations stem from experimental error. These measurements make it possible to extract not only very accurate mean gene expression profiles but also their naturally occurring fluctuations of biological origin and corresponding cross-correlations. We use this analysis to extract gap gene profile dynamics with ∼1 min accuracy. The combination of these new measurements and analysis techniques reveals a twofold increase in profile reproducibility owing to a collective network dynamics that relays positional accuracy from the maternal gradients to the pair-rule genes. PMID:23340845

  3. 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

  4. Zeno dynamics in quantum open systems.

    PubMed

    Zhang, Yu-Ran; Fan, Heng

    2015-06-23

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

  5. Spectral neighbor analysis method for automated generation of quantum-accurate interatomic potentials

    SciTech Connect

    Thompson, A.P.; Swiler, L.P.; Trott, C.R.; Foiles, S.M.; Tucker, G.J.

    2015-03-15

    We present a new interatomic potential for solids and liquids called Spectral Neighbor Analysis Potential (SNAP). The SNAP potential has a very general form and uses machine-learning techniques to reproduce the energies, forces, and stress tensors of a large set of small configurations of atoms, which are obtained using high-accuracy quantum electronic structure (QM) calculations. The local environment of each atom is characterized by a set of bispectrum components of the local neighbor density projected onto a basis of hyperspherical harmonics in four dimensions. The bispectrum components are the same bond-orientational order parameters employed by the GAP potential [1]. The SNAP potential, unlike GAP, assumes a linear relationship between atom energy and bispectrum components. The linear SNAP coefficients are determined using weighted least-squares linear regression against the full QM training set. This allows the SNAP potential to be fit in a robust, automated manner to large QM data sets using many bispectrum components. The calculation of the bispectrum components and the SNAP potential are implemented in the LAMMPS parallel molecular dynamics code. We demonstrate that a previously unnoticed symmetry property can be exploited to reduce the computational cost of the force calculations by more than one order of magnitude. We present results for a SNAP potential for tantalum, showing that it accurately reproduces a range of commonly calculated properties of both the crystalline solid and the liquid phases. In addition, unlike simpler existing potentials, SNAP correctly predicts the energy barrier for screw dislocation migration in BCC tantalum.

  6. Automated generation of quantum-accurate classical interatomic potentials for metals and semiconductors

    NASA Astrophysics Data System (ADS)

    Thompson, Aidan; Foiles, Stephen; Schultz, Peter; Swiler, Laura; Trott, Christian; Tucker, Garritt

    2013-03-01

    Molecular dynamics (MD) is a powerful condensed matter simulation tool for bridging between macroscopic continuum models and quantum models (QM) treating a few hundred atoms, but is limited by the accuracy of available interatomic potentials. Sound physical and chemical understanding of these interactions have resulted in a variety of concise potentials for certain systems, but it is difficult to extend them to new materials and properties. The growing availability of large QM data sets has made it possible to use more automated machine-learning approaches. Bartók et al. demonstrated that the bispectrum of the local neighbor density provides good regression surrogates for QM models. We adopt a similar bispectrum representation within a linear regression scheme. We have produced potentials for silicon and tantalum, and we are currently extending the method to III-V compounds. Results will be presented demonstrating the accuracy of these potentials relative to the training data, as well as their ability to accurately predict material properties not explicitly included in the training data. Sandia National Laboratories is a multi-program laboratory managed and operated by Sandia Corporation, a wholly owned subsidiary of Lockheed Martin Corporation, for the U.S. Dept. of Energy Nat. Nuclear Security Admin. under Contract DE-AC04-94AL85000.

  7. Accurate Calculations of Rotationally Inelastic Scattering Cross Sections Using Mixed Quantum/Classical Theory.

    PubMed

    Semenov, Alexander; Babikov, Dmitri

    2014-01-16

    For computational treatment of rotationally inelastic scattering of molecules, we propose to use the mixed quantum/classical theory, MQCT. The old idea of treating translational motion classically, while quantum mechanics is used for rotational degrees of freedom, is developed to the new level and is applied to Na + N2 collisions in a broad range of energies. Comparison with full-quantum calculations shows that MQCT accurately reproduces all, even minor, features of energy dependence of cross sections, except scattering resonances at very low energies. The remarkable success of MQCT opens up wide opportunities for computational predictions of inelastic scattering cross sections at higher temperatures and/or for polyatomic molecules and heavier quenchers, which is computationally close to impossible within the full-quantum framework.

  8. Mapping quantum state dynamics in spontaneous emission

    PubMed Central

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

    2016-01-01

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

  9. Mapping quantum state dynamics in spontaneous emission

    NASA Astrophysics Data System (ADS)

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

    2016-05-01

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

  10. Mapping quantum state dynamics in spontaneous emission.

    PubMed

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

    2016-01-01

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

  11. Accurate determination of the temperature dependent thermalization coefficient (Q) in InAs/AlAsSb quantum wells

    NASA Astrophysics Data System (ADS)

    Esmaielpour, Hamidreza; Tang, Jinfeng; Whiteside, Vincent R.; Vijeyaragunathan, Sangeetha; Mishima, Tetsuya D.; Santos, Michael B.; Sellers, Ian R.

    2015-03-01

    We present an investigation of hot carriers in InAs/AlAsSb quantum wells as a practical candidate for a hot carrier solar cell absorber. The thermalization coefficient (Q) of the sample is investigated using continuous wave photoluminescence (PL). The Q is accurately determined through transfer matrix calculations of the absorption, analysis of the power density, penetration depth, diffusion, and recombination rates using a combination of simulation and empirical methods. A precise measurement of laser spot size is important in order to determine the absorbed power density. Simulations were performed based on our PL geometry in order to calculate the excitation spot size, which was compared with experiment by measurements using variable diameter pinholes to determine beam radius. Here, these techniques are described, in addition to, the temperature dependent hot carrier dynamics and phonon mediated thermalization coefficient for the InAs/AlAsSb quantum well structure.

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

    PubMed

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

    2015-12-01

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

  13. Building dynamic population graph for accurate correspondence detection.

    PubMed

    Du, Shaoyi; Guo, Yanrong; Sanroma, Gerard; Ni, Dong; Wu, Guorong; Shen, Dinggang

    2015-12-01

    In medical imaging studies, there is an increasing trend for discovering the intrinsic anatomical difference across individual subjects in a dataset, such as hand images for skeletal bone age estimation. Pair-wise matching is often used to detect correspondences between each individual subject and a pre-selected model image with manually-placed landmarks. However, the large anatomical variability across individual subjects can easily compromise such pair-wise matching step. In this paper, we present a new framework to simultaneously detect correspondences among a population of individual subjects, by propagating all manually-placed landmarks from a small set of model images through a dynamically constructed image graph. Specifically, we first establish graph links between models and individual subjects according to pair-wise shape similarity (called as forward step). Next, we detect correspondences for the individual subjects with direct links to any of model images, which is achieved by a new multi-model correspondence detection approach based on our recently-published sparse point matching method. To correct those inaccurate correspondences, we further apply an error detection mechanism to automatically detect wrong correspondences and then update the image graph accordingly (called as backward step). After that, all subject images with detected correspondences are included into the set of model images, and the above two steps of graph expansion and error correction are repeated until accurate correspondences for all subject images are established. Evaluations on real hand X-ray images demonstrate that our proposed method using a dynamic graph construction approach can achieve much higher accuracy and robustness, when compared with the state-of-the-art pair-wise correspondence detection methods as well as a similar method but using static population graph.

  14. Accurate Energy Spectrum for the Quantum Yang-Mills Mechanics with Nonlinear Color Oscillations

    NASA Astrophysics Data System (ADS)

    Pedram, Pouria

    2015-01-01

    Yang-Mills theory as the foundation for quantum chromodynamics is a non-Abelian gauge theory with self-interactions between vector particles. Here, we study the Yang-Mills Hamiltonian with nonlinear color oscillations in the absence of external sources corresponding to the group SU(2). In the quantum domain, we diagonalize the Hamiltonian using the optimized trigonometric basis expansion method and find accurate energy eigenvalues and eigenfunctions for one and two degrees of freedom. We also compare our results with the semiclassical solutions.

  15. Accurate simulation dynamics of microscopic filaments using ``caterpillar'' Oseen hydrodynamics

    NASA Astrophysics Data System (ADS)

    Bailey, A. G.; Lowe, C. P.; Pagonabarraga, I.; Lagomarsino, M. Cosentino

    2009-10-01

    Microscopic semiflexible filaments suspended in a viscous fluid are widely encountered in biophysical problems. The classic example is the flagella used by microorganisms to generate propulsion. Simulating the dynamics of these filaments numerically is complicated because of the coupling between the motion of the filament and that of the surrounding fluid. An attractive idea is to simplify this coupling by modeling the fluid motion by using Stokeslets distributed at equal intervals along the model filament. We show that, with an appropriate choice of the hydrodynamic radii, one can recover accurate hydrodynamic behavior of a filament with a finite cross section without requiring an explicit surface. This is true, however, only if the hydrodynamic radii take specific values and that they differ in the parallel and perpendicular directions leading to a caterpillarlike hydrodynamic shape. Having demonstrated this, we use the model to compare with analytic theory of filament deformation and rotation in the small deformation limit. Generalization of the methodology, including application to simulations using the Rotne-Prager tensor, is discussed.

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

    PubMed

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

    2011-06-17

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

  17. Dynamical Correspondence in a Generalized Quantum Theory

    NASA Astrophysics Data System (ADS)

    Niestegge, Gerd

    2015-05-01

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

  18. Spectrum analysis with quantum dynamical systems

    NASA Astrophysics Data System (ADS)

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

    2016-04-01

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

  19. Quantum dynamics of nonlinear cavity systems

    NASA Astrophysics Data System (ADS)

    Nation, Paul David

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

  20. Control by quantum dynamics on graphs

    SciTech Connect

    Godsil, Chris; Severini, Simone

    2010-05-15

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

  1. Accurate path integral molecular dynamics simulation of ab-initio water at near-zero added cost

    NASA Astrophysics Data System (ADS)

    Elton, Daniel; Fritz, Michelle; Soler, José; Fernandez-Serra, Marivi

    It is now established that nuclear quantum motion plays an important role in determining water's structure and dynamics. These effects are important to consider when evaluating DFT functionals and attempting to develop better ones for water. The standard way of treating nuclear quantum effects, path integral molecular dynamics (PIMD), multiplies the number of energy/force calculations by the number of beads, which is typically 32. Here we introduce a method whereby PIMD can be incorporated into a DFT molecular dynamics simulation at virtually zero cost. The method is based on the cluster (many body) expansion of the energy. We first subtract the DFT monomer energies, using a custom DFT-based monomer potential energy surface. The evolution of the PIMD beads is then performed using only the more-accurate Partridge-Schwenke monomer energy surface. The DFT calculations are done using the centroid positions. Various bead thermostats can be employed to speed up the sampling of the quantum ensemble. The method bears some resemblance to multiple timestep algorithms and other schemes used to speed up PIMD with classical force fields. We show that our method correctly captures some of key effects of nuclear quantum motion on both the structure and dynamics of water. We acknowledge support from DOE Award No. DE-FG02-09ER16052 (D.E.) and DOE Early Career Award No. DE-SC0003871 (M.V.F.S.).

  2. 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.

  3. 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.

  4. Simple and accurate quantification of quantum dots via single-particle counting.

    PubMed

    Zhang, Chun-yang; Johnson, Lawrence W

    2008-03-26

    Quantification of quantum dots (QDs) is essential to the quality control of QD synthesis, development of QD-based LEDs and lasers, functionalizing of QDs with biomolecules, and engineering of QDs for biological applications. However, simple and accurate quantification of QD concentration in a variety of buffer solutions and in complex mixtures still remains a critical technological challenge. Here, we introduce a new methodology for quantification of QDs via single-particle counting, which is conceptually different from established UV-vis absorption and fluorescence spectrum techniques where large amounts of purified QDs are needed and specific absorption coefficient or quantum yield values are necessary for measurements. We demonstrate that single-particle counting allows us to nondiscriminately quantify different kinds of QDs by their distinct fluorescence burst counts in a variety of buffer solutions regardless of their composition, structure, and surface modifications, and without the necessity of absorption coefficient and quantum yield values. This single-particle counting can also unambiguously quantify individual QDs in a complex mixture, which is practically impossible for both UV-vis absorption and fluorescence spectrum measurements. Importantly, the application of this single-particle counting is not just limited to QDs but also can be extended to fluorescent microspheres, quantum dot-based microbeads, and fluorescent nano rods, some of which currently lack efficient quantification methods.

  5. 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.

  6. High resolution kinetic beam schemes in generalized coordinates for ideal quantum gas dynamics

    SciTech Connect

    Shi, Yu-Hsin; Huang, J.C.; Yang, J.Y. . E-mail: yangjy@iam.ntu.edu.tw

    2007-03-20

    A class of high resolution kinetic beam schemes in multiple space dimensions in general coordinates system for the ideal quantum gas is presented for the computation of quantum gas dynamical flows. The kinetic Boltzmann equation approach is adopted and the local equilibrium quantum statistics distribution is assumed. High-order accurate methods using essentially non-oscillatory interpolation concept are constructed. Computations of shock wave diffraction by a circular cylinder in an ideal quantum gas are conducted to illustrate the present method. The present method provides a viable means to explore various practical ideal quantum gas flows.

  7. Novel procedures accurately measure drilling mud dynamic filtration

    SciTech Connect

    Chenevert, M.E.; Al-Abri, S. ); Jin, L. )

    1994-04-25

    New equipment and test procedures can determine dynamic mud cake properties such as equilibrium cake thickness, porosity, permeability, compressibility, and erosion resistance. The following were developed to study dynamic filtration: a dynamic filtration cell; a recommended filtration medium; a mud cake thickness device; mud cake porosity determination method; calculation methods for shear rate determination beneath a rotating cone; determination of equilibrium cake thickness, erosion resistance, and compressibility; and preferred filtration display techniques. The article describes the equipment, test procedures, and typical filtration results.

  8. 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.

  9. An accurate single-electron pump based on a highly tunable silicon quantum dot.

    PubMed

    Rossi, Alessandro; Tanttu, Tuomo; Tan, Kuan Yen; Iisakka, Ilkka; Zhao, Ruichen; Chan, Kok Wai; Tettamanzi, Giuseppe C; Rogge, Sven; Dzurak, Andrew S; Möttönen, Mikko

    2014-06-11

    Nanoscale single-electron pumps can be used to generate accurate currents, and can potentially serve to realize a new standard of electrical current based on elementary charge. Here, we use a silicon-based quantum dot with tunable tunnel barriers as an accurate source of quantized current. The charge transfer accuracy of our pump can be dramatically enhanced by controlling the electrostatic confinement of the dot using purposely engineered gate electrodes. Improvements in the operational robustness, as well as suppression of nonadiabatic transitions that reduce pumping accuracy, are achieved via small adjustments of the gate voltages. We can produce an output current in excess of 80 pA with experimentally determined relative uncertainty below 50 parts per million.

  10. Nonequilibrium quantum dynamics in optomechanical systems

    NASA Astrophysics Data System (ADS)

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

    2016-05-01

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

  11. 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

  12. Phase space representation of quantum dynamics

    SciTech Connect

    Polkovnikov, Anatoli

    2010-08-15

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

  13. Quantum metrology: dynamics versus entanglement.

    PubMed

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

    2008-07-25

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

  14. Quantum tunneling dynamics using hydrodynamic trajectories

    NASA Astrophysics Data System (ADS)

    Bittner, Eric R.

    2000-06-01

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

  15. Thermochemistry and Charge Delocalization in Cyclization Reactions Using Accurate Quantum Monte Carlo Calculations

    NASA Astrophysics Data System (ADS)

    Saritas, Kayahan; Grossman, Jeffrey C.

    2015-03-01

    Molecules that undergo pericyclic isomerization reactions find interesting optical and energy storage applications, because of their usually high quantum yields, large spectral shifts and small structural changes upon light absorption. These reactions induce a drastic change in the conjugated structure such that substituents that become a part of the conjugated system upon isomerization can play an important role in determining properties such as enthalpy of isomerization and HOMO-LUMO gap. Therefore, theoretical investigations dealing with such systems should be capable of accurately capturing the interplay between electron correlation and exchange effects. In this work, we examine the dihydroazulene isomerization as an example conjugated system. We employ the highly accurate quantum Monte Carlo (QMC) method to predict thermochemical properties and to benchmark results from density functional theory (DFT) methods. Although DFT provides sufficient accuracy for similar systems, in this particular system, DFT predictions of ground state and reaction paths are inconsistent and non-systematic errors arise. We present a comparison between QMC and DFT results for enthalpy of isomerization, HOMO-LUMO gap and charge densities with a range of DFT functionals.

  16. An Accurate and Dynamic Computer Graphics Muscle Model

    NASA Technical Reports Server (NTRS)

    Levine, David Asher

    1997-01-01

    A computer based musculo-skeletal model was developed at the University in the departments of Mechanical and Biomedical Engineering. This model accurately represents human shoulder kinematics. The result of this model is the graphical display of bones moving through an appropriate range of motion based on inputs of EMGs and external forces. The need existed to incorporate a geometric muscle model in the larger musculo-skeletal model. Previous muscle models did not accurately represent muscle geometries, nor did they account for the kinematics of tendons. This thesis covers the creation of a new muscle model for use in the above musculo-skeletal model. This muscle model was based on anatomical data from the Visible Human Project (VHP) cadaver study. Two-dimensional digital images from the VHP were analyzed and reconstructed to recreate the three-dimensional muscle geometries. The recreated geometries were smoothed, reduced, and sliced to form data files defining the surfaces of each muscle. The muscle modeling function opened these files during run-time and recreated the muscle surface. The modeling function applied constant volume limitations to the muscle and constant geometry limitations to the tendons.

  17. Accurate direct Eulerian simulation of dynamic elastic-plastic flow

    SciTech Connect

    Kamm, James R; Walter, John W

    2009-01-01

    The simulation of dynamic, large strain deformation is an important, difficult, and unsolved computational challenge. Existing Eulerian schemes for dynamic material response are plagued by unresolved issues. We present a new scheme for the first-order system of elasto-plasticity equations in the Eulerian frame. This system has an intrinsic constraint on the inverse deformation gradient. Standard Godunov schemes do not satisfy this constraint. The method of Flux Distributions (FD) was devised to discretely enforce such constraints for numerical schemes with cell-centered variables. We describe a Flux Distribution approach that enforces the inverse deformation gradient constraint. As this approach is new and novel, we do not yet have numerical results to validate our claims. This paper is the first installment of our program to develop this new method.

  18. Dynamic trapping near a quantum critical point

    NASA Astrophysics Data System (ADS)

    Kolodrubetz, Michael; Katz, Emanuel; Polkovnikov, Anatoli

    2015-02-01

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

  19. Avoiding irreversible dynamics in quantum systems

    NASA Astrophysics Data System (ADS)

    Karasik, Raisa Iosifovna

    2009-10-01

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

  20. Monodisperse cluster crystals: Classical and quantum dynamics.

    PubMed

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

    2015-11-01

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

  1. Methods for Efficiently and Accurately Computing Quantum Mechanical Free Energies for Enzyme Catalysis.

    PubMed

    Kearns, F L; Hudson, P S; Boresch, S; Woodcock, H L

    2016-01-01

    Enzyme activity is inherently linked to free energies of transition states, ligand binding, protonation/deprotonation, etc.; these free energies, and thus enzyme function, can be affected by residue mutations, allosterically induced conformational changes, and much more. Therefore, being able to predict free energies associated with enzymatic processes is critical to understanding and predicting their function. Free energy simulation (FES) has historically been a computational challenge as it requires both the accurate description of inter- and intramolecular interactions and adequate sampling of all relevant conformational degrees of freedom. The hybrid quantum mechanical molecular mechanical (QM/MM) framework is the current tool of choice when accurate computations of macromolecular systems are essential. Unfortunately, robust and efficient approaches that employ the high levels of computational theory needed to accurately describe many reactive processes (ie, ab initio, DFT), while also including explicit solvation effects and accounting for extensive conformational sampling are essentially nonexistent. In this chapter, we will give a brief overview of two recently developed methods that mitigate several major challenges associated with QM/MM FES: the QM non-Boltzmann Bennett's acceptance ratio method and the QM nonequilibrium work method. We will also describe usage of these methods to calculate free energies associated with (1) relative properties and (2) along reaction paths, using simple test cases with relevance to enzymes examples.

  2. Methods for Efficiently and Accurately Computing Quantum Mechanical Free Energies for Enzyme Catalysis.

    PubMed

    Kearns, F L; Hudson, P S; Boresch, S; Woodcock, H L

    2016-01-01

    Enzyme activity is inherently linked to free energies of transition states, ligand binding, protonation/deprotonation, etc.; these free energies, and thus enzyme function, can be affected by residue mutations, allosterically induced conformational changes, and much more. Therefore, being able to predict free energies associated with enzymatic processes is critical to understanding and predicting their function. Free energy simulation (FES) has historically been a computational challenge as it requires both the accurate description of inter- and intramolecular interactions and adequate sampling of all relevant conformational degrees of freedom. The hybrid quantum mechanical molecular mechanical (QM/MM) framework is the current tool of choice when accurate computations of macromolecular systems are essential. Unfortunately, robust and efficient approaches that employ the high levels of computational theory needed to accurately describe many reactive processes (ie, ab initio, DFT), while also including explicit solvation effects and accounting for extensive conformational sampling are essentially nonexistent. In this chapter, we will give a brief overview of two recently developed methods that mitigate several major challenges associated with QM/MM FES: the QM non-Boltzmann Bennett's acceptance ratio method and the QM nonequilibrium work method. We will also describe usage of these methods to calculate free energies associated with (1) relative properties and (2) along reaction paths, using simple test cases with relevance to enzymes examples. PMID:27498635

  3. 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

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

    SciTech Connect

    Gray, S.K.

    1993-12-01

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

  5. 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.

  6. 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.

  7. 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)

  8. Dynamic pseudos: How accurate outside their parent case?

    SciTech Connect

    Ekrann, S.; Mykkeltveit, J.

    1995-12-31

    If properly constructed, dynamic pseudos allow the parent solution from which they were derived to be exactly reproduced, in a certain well-defined sense, in a subsequent coarse grid simulation. The paper reports extensive numerical experimentation, in 1D homogeneous and heterogeneous media, to determine the performance of pseudos when used outside their parent case. The authors perturb fluid viscosities and injection rate, as well as realization. Parent solutions are produced analytically, via a generalization of the Buckley-Leverett technique, as are true solutions in off-parent cases. Capillarity is neglected in these experiments, while gravity is sometimes retained in order to force rate sensitivity.

  9. Accurate boundary conditions for exterior problems in gas dynamics

    NASA Technical Reports Server (NTRS)

    Hagstrom, Thomas; Hariharan, S. I.

    1988-01-01

    The numerical solution of exterior problems is typically accomplished by introducing an artificial, far field boundary and solving the equations on a truncated domain. For hyperbolic systems, boundary conditions at this boundary are often derived by imposing a principle of no reflection. However, waves with spherical symmetry in gas dynamics satisfy equations where incoming and outgoing Riemann variables are coupled. This suggests that natural reflections may be important. A reflecting boundary condition is proposed based on an asymptotic solution of the far field equations. Nonlinear energy estimates are obtained for the truncated problem and numerical experiments presented to validate the theory.

  10. Accurate boundary conditions for exterior problems in gas dynamics

    NASA Technical Reports Server (NTRS)

    Hagstrom, Thomas; Hariharan, S. I.

    1988-01-01

    The numerical solution of exterior problems is typically accomplished by introducing an artificial, far-field boundary and solving the equations on a truncated domain. For hyperbolic systems, boundary conditions at this boundary are often derived by imposing a principle of no reflection. However, waves with spherical symmetry in gas dynamics satisfy equations where incoming and outgoing Riemann variables are coupled. This suggests that natural reflections may be important. A reflecting boundary condition is proposed based on an asymptotic solution of the far-field equations. Nonlinear energy estimates are obtained for the truncated problem and numerical experiments presented to validate the theory.

  11. Accurate static and dynamic properties of liquid electrolytes for Li-ion batteries from ab initio molecular dynamics.

    PubMed

    Ganesh, P; Jiang, De-en; Kent, P R C

    2011-03-31

    Lithium-ion batteries have the potential to revolutionize the transportation industry, as they did for wireless communication. A judicious choice of the liquid electrolytes used in these systems is required to achieve a good balance among high-energy storage, long cycle life and stability, and fast charging. Ethylene-carbonate (EC) and propylene-carbonate (PC) are popular electrolytes. However, to date, almost all molecular-dynamics simulations of these fluids rely on classical force fields, while a complete description of the functionality of Li-ion batteries will eventually require quantum mechanics. We perform accurate ab initio molecular-dynamics simulations of ethylene- and propylene-carbonate with LiPF(6) at experimental concentrations to build solvation models which explain available neutron scattering and nuclear magnetic resonance (NMR) results and to compute Li-ion solvation energies and diffusion constants. Our results suggest some similarities between the two liquids as well as some important differences. Simulations also provide useful insights into formation of solid-electrolyte interphases in the presence of electrodes in conventional Li-ion batteries.

  12. Composition of quantum states and dynamical subadditivity

    NASA Astrophysics Data System (ADS)

    Roga, Wojciech; Fannes, Mark; Życzkowski, Karol

    2008-01-01

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

  13. Toward an Accurate Estimate of the Exfoliation Energy of Black Phosphorus: A Periodic Quantum Chemical Approach.

    PubMed

    Sansone, Giuseppe; Maschio, Lorenzo; Usvyat, Denis; Schütz, Martin; Karttunen, Antti

    2016-01-01

    The black phosphorus (black-P) crystal is formed of covalently bound layers of phosphorene stacked together by weak van der Waals interactions. An experimental measurement of the exfoliation energy of black-P is not available presently, making theoretical studies the most important source of information for the optimization of phosphorene production. Here, we provide an accurate estimate of the exfoliation energy of black-P on the basis of multilevel quantum chemical calculations, which include the periodic local Møller-Plesset perturbation theory of second order, augmented by higher-order corrections, which are evaluated with finite clusters mimicking the crystal. Very similar results are also obtained by density functional theory with the D3-version of Grimme's empirical dispersion correction. Our estimate of the exfoliation energy for black-P of -151 meV/atom is substantially larger than that of graphite, suggesting the need for different strategies to generate isolated layers for these two systems. PMID:26651397

  14. Toward an Accurate Estimate of the Exfoliation Energy of Black Phosphorus: A Periodic Quantum Chemical Approach.

    PubMed

    Sansone, Giuseppe; Maschio, Lorenzo; Usvyat, Denis; Schütz, Martin; Karttunen, Antti

    2016-01-01

    The black phosphorus (black-P) crystal is formed of covalently bound layers of phosphorene stacked together by weak van der Waals interactions. An experimental measurement of the exfoliation energy of black-P is not available presently, making theoretical studies the most important source of information for the optimization of phosphorene production. Here, we provide an accurate estimate of the exfoliation energy of black-P on the basis of multilevel quantum chemical calculations, which include the periodic local Møller-Plesset perturbation theory of second order, augmented by higher-order corrections, which are evaluated with finite clusters mimicking the crystal. Very similar results are also obtained by density functional theory with the D3-version of Grimme's empirical dispersion correction. Our estimate of the exfoliation energy for black-P of -151 meV/atom is substantially larger than that of graphite, suggesting the need for different strategies to generate isolated layers for these two systems.

  15. Dynamics of quantum wave packets

    SciTech Connect

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

    1998-11-01

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

  16. Stochastic description of quantum Brownian dynamics

    NASA Astrophysics Data System (ADS)

    Yan, Yun-An; Shao, Jiushu

    2016-08-01

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

  17. Separability and dynamical symmetry of Quantum Dots

    SciTech Connect

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

    2014-02-15

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

  18. 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.

  19. Effective Dynamics of Disordered Quantum Systems

    NASA Astrophysics Data System (ADS)

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

    2016-07-01

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

  20. Computer Visualization of Many-Particle Quantum Dynamics

    SciTech Connect

    Ozhigov, A. Y.

    2009-03-10

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

  1. Computer Visualization of Many-Particle Quantum Dynamics

    NASA Astrophysics Data System (ADS)

    Ozhigov, A. Y.

    2009-03-01

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

  2. Quantum-classical dynamics of wave fields.

    PubMed

    Sergi, Alessandro

    2007-02-21

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

  3. Entanglement Dynamics of Disordered Quantum XY Chains

    NASA Astrophysics Data System (ADS)

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

    2016-05-01

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

  4. 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

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

    NASA Astrophysics Data System (ADS)

    Heaps, Charles W.; Mazziotti, David A.

    2016-04-01

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

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

    PubMed

    Heaps, Charles W; Mazziotti, David A

    2016-04-28

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

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

    PubMed

    Heaps, Charles W; Mazziotti, David A

    2016-04-28

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

  8. 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.

  9. Eliminating Piezoresistivity in Flexible Conducting Polymers for Accurate Temperature Sensing under Dynamic Mechanical Deformations.

    PubMed

    Sezen, Melda; Register, Jeffrey T; Yao, Yao; Glisic, Branko; Loo, Yueh-Lin

    2016-06-01

    The polarity and the magnitude of polyaniline's gauge factor are tuned through structural modification. Combining conducting polymers with gauge factors of opposite polarities yields an accurate temperature sensor, even when deployed under dynamic strains. PMID:27061270

  10. Momentum and spin in entropic quantum dynamics

    NASA Astrophysics Data System (ADS)

    Nawaz, Shahid

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

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

    NASA Astrophysics Data System (ADS)

    Monteferrante, Michele; Bonella, Sara; Ciccotti, Giovanni

    2013-02-01

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

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

    PubMed

    Monteferrante, Michele; Bonella, Sara; Ciccotti, Giovanni

    2013-02-01

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

  13. An accurate quantum expression of the z-dipole matrix element between nearby Rydberg parabolic states and the correspondence principle

    NASA Astrophysics Data System (ADS)

    Dewangan, D. P.

    2008-01-01

    We give an exact quantum formula for the z-component of the dipole matrix element between parabolic states of a hydrogen atom in terms of the Jacobi polynomials. The formula extends the range of numerical computation to larger values of the parabolic quantum numbers for which computation from the standard textbook formula, which is in terms of the hypergeometric functions, is defined. We obtain an accurate quantum expression of the z-dipole matrix element in terms of the ordinary Bessel functions for transition between nearby Rydberg parabolic states. We derive for the first time the formula of the z-dipole matrix element of the correspondence principle method directly from the quantum expression, and in the process of derivation, clarify the nature of classical-quantum correspondence. The expressions obtained in this work solve the problem of computation of the z-dipole matrix element of hydrogen to a large extent.

  14. A quantum accurate waveform synthesizer as a voltage reference for an electronic primary thermometer

    NASA Astrophysics Data System (ADS)

    Pollarolo, Alessio; Benz, Samuel; Rogalla, Horst; Dresselhaus, Paul

    2014-03-01

    We are using a quantum voltage noise source (QVNS) for use as an intrinsically accurate voltage reference for a new type of electronic temperature standard. In Johnson Noise Thermometry (JNT) the noise of a resistor is used to measure temperature or Boltzmann's constant k, because the Nyquist equation =4kTR Δf shows that the power spectral density is proportional to k, temperature T, resistance R and measurement bandwidth Δf . The QVNS is a digital to analog converter used to synthesize a voltage waveform that resembles pseudo-random noise comparable in amplitude to the resistor noise. The signal generated is a frequency comb of harmonics tones that are equally spaced in frequency, all having identical amplitudes but random phases. The QVNS is an array superconducting Josephson junctions that are biased with a pulsed waveform clocked at 10 GHz. The accuracy of the voltage waveform derives from the identical voltage pulses produced by each junction that are perfectly quantized because their time-integrals are always equal to flux quantum h/2 e. The time-dependent output voltage waveform is determined by the number of pulses and their density in time. The measurement electronics exploits cross-correlation techniques to reduce the uncorrelated measurement noise so as to reveal the resistor noise, both of which are on the order of 2 nV/ √Hz. With this technique we have measured k with an uncertainty of about one part in 105, which we hope to improve by another order of magnitude with further research.

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

    PubMed

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

    2016-04-01

    We present a simple and accurate computational method which facilitates ab initio path-integral molecular dynamics simulations, where the quantum-mechanical nature of the nuclei is explicitly taken into account, at essentially no additional computational cost in comparison to the corresponding calculation using classical nuclei. The predictive power of the proposed quantum ring-polymer contraction method is demonstrated by computing various static and dynamic properties of liquid water at ambient conditions using density functional theory. This development will enable routine inclusion of nuclear quantum effects in ab initio molecular dynamics simulations of condensed-phase systems. PMID:27176426

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

    NASA Astrophysics Data System (ADS)

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

    2016-04-01

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

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

    NASA Astrophysics Data System (ADS)

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

    2016-08-01

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

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

    PubMed

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

    2016-08-01

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

  19. Conditional and unconditional Gaussian quantum dynamics

    NASA Astrophysics Data System (ADS)

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

    2016-07-01

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

  20. Isotropy and control of dissipative quantum dynamics

    NASA Astrophysics Data System (ADS)

    Dive, Benjamin; Burgarth, Daniel; Mintert, Florian

    2016-07-01

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

  1. 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.

  2. Multiple-Resonance Local Wave Functions for Accurate Excited States in Quantum Monte Carlo.

    PubMed

    Zulfikri, Habiburrahman; Amovilli, Claudio; Filippi, Claudia

    2016-03-01

    We introduce a novel class of local multideterminant Jastrow-Slater wave functions for the efficient and accurate treatment of excited states in quantum Monte Carlo. The wave function is expanded as a linear combination of excitations built from multiple sets of localized orbitals that correspond to the bonding patterns of the different Lewis resonance structures of the molecule. We capitalize on the concept of orbital domains of local coupled-cluster methods, which is here applied to the active space to select the orbitals to correlate and construct the important transitions. The excitations are further grouped into classes, which are ordered in importance and can be systematically included in the Jastrow-Slater wave function to ensure a balanced description of all states of interest. We assess the performance of the proposed wave function in the calculation of vertical excitation energies and excited-state geometry optimization of retinal models whose π → π* state has a strong intramolecular charge-transfer character. We find that our multiresonance wave functions recover the reference values of the total energies of the ground and excited states with only a small number of excitations and that the same expansion can be flexibly used at very different geometries. Furthermore, significant computational saving can also be gained in the orbital optimization step by selectively mixing occupied and virtual orbitals based on spatial considerations without loss of accuracy on the excitation energy. Our multiresonance wave functions are therefore compact, accurate, and very promising for the calculation of multiple excited states of different character in large molecules.

  3. A guide to accurate measurement of diffusion using fluorescence correlation techniques with blinking quantum dot nanoparticle labels.

    PubMed

    Bachir, Alexia I; Kolin, David L; Heinze, Katrin G; Hebert, Benedict; Wiseman, Paul W

    2008-06-14

    Fluctuation-based fluorescence correlation techniques are widely used to study dynamics of fluorophore labeled biomolecules in cells. Semiconductor quantum dots (QDs) have been developed as bright and photostable fluorescent probes for various biological applications. However, the fluorescence intermittency of QDs, commonly referred to as "blinking", is believed to complicate quantitative correlation spectroscopy measurements of transport properties, as it is an additional source of fluctuations that contribute on a wide range of time scales. The QD blinking fluctuations obey power-law distributions so there is no single characteristic fluctuation time for this phenomenon. Consequently, it is highly challenging to separate fluorescence blinking fluctuations from those due to transport dynamics. Here, we quantify the bias introduced by QD blinking in transport measurements made using fluctuation methods. Using computer simulated image time series of diffusing point emitters with set "on" and "off" time emission characteristics, we show that blinking results in a systematic overestimation of the diffusion coefficients measured with correlation analysis when a simple diffusion model is used to fit the time correlation decays. The relative error depends on the inherent blinking power-law statistics, the sampling rate relative to the characteristic diffusion time and blinking times, and the total number of images in the time series. This systematic error can be significant; moreover, it can often go unnoticed in common transport model fits of experimental data. We propose an alternative fitting model that incorporates blinking and improves the accuracy of the recovered diffusion coefficients. We also show how to completely eliminate the bias by applying k-space image correlation spectroscopy, which completely separates the diffusion and blinking dynamics, and allows the simultaneous recovery of accurate diffusion coefficients and QD blinking probability distribution

  4. 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.

  5. Accurate band gaps of semiconductors and insulators from Quantum Monte Carlo calculations

    NASA Astrophysics Data System (ADS)

    Nazarov, Roman; Hood, Randolph; Morales, Miguel

    2015-03-01

    Ab initio calculations are useful tools in developing materials with targeted band gaps for semiconductor industry. Unfortunately, the main workhorse of ab initio calculations - density functional theory (DFT) in local density approximation (LDA) or generalized gradient approximation (GGA) underestimates band gaps. Several approaches have been proposed starting from empirical corrections to more elaborate exchange-correlation functionals to deal with this problem. But none of these work well for the entire range of semiconductors and insulators. Deficiencies of DFT as a mean field method can be overcome using many-body techniques. Quantum Monte Carlo (QMC) methods can obtain a nearly exact numerical solutions of both total energies and spectral properties. Diffusion Monte Carlo (DMC), the most widely used QMC method, has been shown to provide gold standard results for different material properties, including spectroscopic constants of dimers and clusters, equation of state for solids, accurate descriptions of defects in metals and insulators. To test DMC's accuracy in a wider range of semiconductors and insulators we have computed band gaps of several semiconductors and insulators. We show that DMC can provide superior agreement with experiment compared with more traditional DFT approaches including high level exchange-correlation functionals (e.g. HSE).

  6. Accurate reliability analysis method for quantum-dot cellular automata circuits

    NASA Astrophysics Data System (ADS)

    Cui, Huanqing; Cai, Li; Wang, Sen; Liu, Xiaoqiang; Yang, Xiaokuo

    2015-10-01

    Probabilistic transfer matrix (PTM) is a widely used model in the reliability research of circuits. However, PTM model cannot reflect the impact of input signals on reliability, so it does not completely conform to the mechanism of the novel field-coupled nanoelectronic device which is called quantum-dot cellular automata (QCA). It is difficult to get accurate results when PTM model is used to analyze the reliability of QCA circuits. To solve this problem, we present the fault tree models of QCA fundamental devices according to different input signals. After that, the binary decision diagram (BDD) is used to quantitatively investigate the reliability of two QCA XOR gates depending on the presented models. By employing the fault tree models, the impact of input signals on reliability can be identified clearly and the crucial components of a circuit can be found out precisely based on the importance values (IVs) of components. So this method is contributive to the construction of reliable QCA circuits.

  7. Properties of Solar Thermal Fuels by Accurate Quantum Monte Carlo Calculations

    NASA Astrophysics Data System (ADS)

    Saritas, Kayahan; Ataca, Can; Grossman, Jeffrey C.

    2014-03-01

    Efficient utilization of the sun as a renewable and clean energy source is one of the major goals of this century due to increasing energy demand and environmental impact. Solar thermal fuels are materials that capture and store the sun's energy in the form of chemical bonds, which can then be released as heat on demand and charged again. Previous work on solar thermal fuels faced challenges related to the cyclability of the fuel over time, as well as the need for higher energy densities. Recently, it was shown that by templating photoswitches onto carbon nanostructures, both high energy density as well as high stability can be achieved. In this work, we explore alternative molecules to azobenzene in such a nano-templated system. We employ the highly accurate quantum Monte Carlo (QMC) method to predict the energy storage potential for each molecule. Our calculations show that in many cases the level of accuracy provided by density functional theory (DFT) is sufficient. However, in some cases, such as dihydroazulene, the drastic change in conjugation upon light absorption causes the DFT predictions to be inconsistent and incorrect. For this case, we compare our QMC results for the geometric structure, band gap and reaction enthalpy with different DFT functionals.

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

    NASA Astrophysics Data System (ADS)

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

    2000-04-01

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

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

    NASA Astrophysics Data System (ADS)

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

    2016-04-01

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

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

    NASA Astrophysics Data System (ADS)

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

    2016-04-01

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

  11. Scattering in constraint relativistic quantum dynamics

    NASA Astrophysics Data System (ADS)

    Horwitz, L. P.; Rohrlich, F.

    1982-12-01

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

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

    NASA Astrophysics Data System (ADS)

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

    2014-08-01

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

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

    SciTech Connect

    Ananth, Nandini

    2008-01-01

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

  14. 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.

  15. 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.

  16. Quantum dynamics of a plane pendulum

    SciTech Connect

    Leibscher, Monika; Schmidt, Burkhard

    2009-07-15

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

  17. Dynamical Causal Modeling from a Quantum Dynamical Perspective

    SciTech Connect

    Demiralp, Emre; Demiralp, Metin

    2010-09-30

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

  18. Dynamical Causal Modeling from a Quantum Dynamical Perspective

    NASA Astrophysics Data System (ADS)

    Demiralp, Emre; Demiralp, Metin

    2010-09-01

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

  19. Modeling quantum fluid dynamics at nonzero temperatures

    PubMed Central

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

    2014-01-01

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

  20. Dynamical phase transitions in quantum mechanics

    NASA Astrophysics Data System (ADS)

    Rotter, Ingrid

    2012-02-01

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

  1. Quantum nature of the big bang: Improved dynamics

    SciTech Connect

    Ashtekar, Abhay; Pawlowski, Tomasz; Singh, Parampreet

    2006-10-15

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

  2. 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.

  3. De Sitter Space Without Dynamical Quantum Fluctuations

    NASA Astrophysics Data System (ADS)

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

    2016-06-01

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

  4. 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.

  5. 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].

  6. 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.

  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. Physically feasible three-level transitionless quantum driving with multiple Schrödinger dynamics

    NASA Astrophysics Data System (ADS)

    Song, Xue-Ke; Ai, Qing; Qiu, Jing; Deng, Fu-Guo

    2016-05-01

    Three-level quantum systems, which possess some unique characteristics beyond two-level ones, such as electromagnetically induced transparency, coherent trapping, and Raman scatting, play important roles in solid-state quantum information processing. Here, we introduce an approach to implement the physically feasible three-level transitionless quantum driving with multiple Schrödinger dynamics (MSDs). It can be used to control accurately population transfer and entanglement generation for three-level quantum systems in a nonadiabatic way. Moreover, we propose an experimentally realizable hybrid architecture, based on two nitrogen-vacancy-center ensembles coupled to a transmission line resonator, to realize our transitionless scheme which requires fewer physical resources and simple procedures, and it is more robust against environmental noises and control parameter variations than conventional adiabatic passage techniques. All these features inspire the further application of MSDs on robust quantum information processing in experiment.

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

    PubMed

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

    2016-01-06

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

  10. 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

  11. 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.

  12. Quantum simulation of dynamical maps with trapped ions

    NASA Astrophysics Data System (ADS)

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

    2013-06-01

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

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

    PubMed

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

    2014-10-10

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

  14. 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

  15. Quantum molecular dynamics simulations of dense matter

    SciTech Connect

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

    1997-12-31

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

  16. 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.

  17. Protecting conditional quantum gates by robust dynamical decoupling.

    PubMed

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

    2013-05-17

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

  18. Accurate heteronuclear J-coupling measurements in dilute spin systems using the multiple-quantum filtered J-resolved experiment.

    PubMed

    Martineau, Charlotte; Fayon, Franck; Legein, Christophe; Buzaré, Jean-Yves; Silly, Gilles; Massiot, Dominique

    2007-07-14

    A new solid-state MAS NMR experiment is proposed to accurately measure heteronuclear (19)F-(207)Pb J-coupling constants, even though these couplings are not visible on high speed (19)F 1D MAS spectra; in particular, we demonstrate that the J-resolved experiment combined with scalar multiple-quantum filtering considerably improves the resolution of J-multiplet patterns for dilute spin systems. PMID:17594032

  19. Tunneling dynamics with a mixed quantum-classical method: Quantum corrected propagator combined with frozen Gaussian wave packets

    SciTech Connect

    Gelman, David; Schwartz, Steven D.

    2008-07-14

    The recently developed mixed quantum-classical propagation method is extended to treat tunneling effects in multidimensional systems. Formulated for systems consisting of a quantum primary part and a classical bath of heavier particles, the method employs a frozen Gaussian description for the bath degrees of freedom, while the dynamics of the quantum subsystem is governed by a corrected propagator. The corrections are defined in terms of matrix elements of zeroth-order propagators. The method is applied to a model system of a double-well potential bilinearly coupled to a harmonic oscillator. The extension of the method, which includes nondiagonal elements of the correction propagator, enables an accurate treatment of tunneling in an antisymmetric double-well potential.

  20. 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.

  1. Dynamics and conductivity near quantum criticality

    NASA Astrophysics Data System (ADS)

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

    2013-12-01

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

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

    PubMed

    Sumner, Isaiah; Iyengar, Srinivasan S

    2007-10-18

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

  3. 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.

  4. Dynamics of quantum cascade lasers: numerics

    NASA Astrophysics Data System (ADS)

    Van der Sande, Guy; Verschaffelt, Guy

    2016-04-01

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

  5. On the accurate direct computation of the isothermal compressibility for normal quantum simple fluids: application to quantum hard spheres.

    PubMed

    Sesé, Luis M

    2012-06-28

    A systematic study of the direct computation of the isothermal compressibility of normal quantum fluids is presented by analyzing the solving of the Ornstein-Zernike integral (OZ2) equation for the pair correlations between the path-integral necklace centroids. A number of issues related to the accuracy that can be achieved via this sort of procedure have been addressed, paying particular attention to the finite-N effects and to the definition of significant error bars for the estimates of isothermal compressibilities. Extensive path-integral Monte Carlo computations for the quantum hard-sphere fluid (QHS) have been performed in the (N, V, T) ensemble under temperature and density conditions for which dispersion effects dominate the quantum behavior. These computations have served to obtain the centroid correlations, which have been processed further via the numerical solving of the OZ2 equation. To do so, Baxter-Dixon-Hutchinson's variational procedure, complemented with Baumketner-Hiwatari's grand-canonical corrections, has been used. The virial equation of state has also been obtained and several comparisons between different versions of the QHS equation of state have been made. The results show the reliability of the procedure based on isothermal compressibilities discussed herein, which can then be regarded as a useful and quick means of obtaining the equation of state for fluids under quantum conditions involving strong repulsive interactions.

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

    SciTech Connect

    Dominy, Jason; Rabitz, Herschel

    2012-08-15

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

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

    SciTech Connect

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

    1984-05-15

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

  8. 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.

  9. An accurate dynamical electron diffraction algorithm for reflection high-energy electron diffraction

    NASA Astrophysics Data System (ADS)

    Huang, J.; Cai, C. Y.; Lv, C. L.; Zhou, G. W.; Wang, Y. G.

    2015-12-01

    The conventional multislice method (CMS) method, one of the most popular dynamical electron diffraction calculation procedures in transmission electron microscopy, was introduced to calculate reflection high-energy electron diffraction (RHEED) as it is well adapted to deal with the deviations from the periodicity in the direction parallel to the surface. However, in the present work, we show that the CMS method is no longer sufficiently accurate for simulating RHEED with the accelerating voltage 3-100 kV because of the high-energy approximation. An accurate multislice (AMS) method can be an alternative for more accurate RHEED calculations with reasonable computing time. A detailed comparison of the numerical calculation of the AMS method and the CMS method is carried out with respect to different accelerating voltages, surface structure models, Debye-Waller factors and glancing angles.

  10. Dynamic quantum tunneling in mesoscopic driven Duffing oscillators.

    PubMed

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

    2011-07-01

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

  11. High-order kinetic flux vector splitting schemes in general coordinates for ideal quantum gas dynamics

    SciTech Connect

    Yang, J.-Y. Hsieh, T.-Y.; Shi, Y.-H.; Xu Kun

    2007-12-10

    A class of high-order kinetic flux vector splitting schemes are presented for solving ideal quantum gas dynamics based on quantum statistical mechanics. The collisionless quantum Boltzmann equation approach is adopted and both Bose-Einstein and Fermi-Dirac gases are considered. The formulas for the split flux vectors are derived based on the general three-dimensional distribution function in velocity space and formulas for lower dimensions can be directly deduced. General curvilinear coordinates are introduced to treat practical problems with general geometry. High-order accurate schemes using weighted essentially non-oscillatory methods are implemented. The resulting high resolution kinetic flux splitting schemes are tested for 1D shock tube flows and shock wave diffraction by a 2D wedge and by a circular cylinder in ideal quantum gases. Excellent results have been obtained for all examples computed.

  12. Communication: Accurate higher-order van der Waals coefficients between molecules from a model dynamic multipole polarizability

    NASA Astrophysics Data System (ADS)

    Tao, Jianmin; Rappe, Andrew M.

    2016-01-01

    Due to the absence of the long-range van der Waals (vdW) interaction, conventional density functional theory (DFT) often fails in the description of molecular complexes and solids. In recent years, considerable progress has been made in the development of the vdW correction. However, the vdW correction based on the leading-order coefficient C6 alone can only achieve limited accuracy, while accurate modeling of higher-order coefficients remains a formidable task, due to the strong non-additivity effect. Here, we apply a model dynamic multipole polarizability within a modified single-frequency approximation to calculate C8 and C10 between small molecules. We find that the higher-order vdW coefficients from this model can achieve remarkable accuracy, with mean absolute relative deviations of 5% for C8 and 7% for C10. Inclusion of accurate higher-order contributions in the vdW correction will effectively enhance the predictive power of DFT in condensed matter physics and quantum chemistry.

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

    PubMed

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

    2015-05-21

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

  14. Quantum dynamical framework for Brownian heat engines.

    PubMed

    Agarwal, G S; Chaturvedi, S

    2013-07-01

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

  15. 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.

  16. 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.

  17. 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.

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

    PubMed

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

    2011-05-01

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

  19. Bifunctional Spin Labeling of Muscle Proteins: Accurate Rotational Dynamics, Orientation, and Distance by EPR.

    PubMed

    Thompson, Andrew R; Binder, Benjamin P; McCaffrey, Jesse E; Svensson, Bengt; Thomas, David D

    2015-01-01

    While EPR allows for the characterization of protein structure and function due to its exquisite sensitivity to spin label dynamics, orientation, and distance, these measurements are often limited in sensitivity due to the use of labels that are attached via flexible monofunctional bonds, incurring additional disorder and nanosecond dynamics. In this chapter, we present methods for using a bifunctional spin label (BSL) to measure muscle protein structure and dynamics. We demonstrate that bifunctional attachment eliminates nanosecond internal rotation of the spin label, thereby allowing the accurate measurement of protein backbone rotational dynamics, including microsecond-to-millisecond motions by saturation transfer EPR. BSL also allows for accurate determination of helix orientation and disorder in mechanically and magnetically aligned systems, due to the label's stereospecific attachment. Similarly, labeling with a pair of BSL greatly enhances the resolution and accuracy of distance measurements measured by double electron-electron resonance (DEER). Finally, when BSL is applied to a protein with high helical content in an assembly with high orientational order (e.g., muscle fiber or membrane), two-probe DEER experiments can be combined with single-probe EPR experiments on an oriented sample in a process we call BEER, which has the potential for ab initio high-resolution structure determination. PMID:26477249

  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. 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.

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

    NASA Astrophysics Data System (ADS)

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

    2016-10-01

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

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

    PubMed Central

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

    2016-01-01

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

  4. Dynamics of quantum correlation of four qubits system

    NASA Astrophysics Data System (ADS)

    Gebremariam, Tesfay; Li, Wenlin; Li, Chong

    2016-09-01

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

  5. Quantum centipedes: collective dynamics of interacting quantum walkers

    NASA Astrophysics Data System (ADS)

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

    2016-08-01

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

  6. 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.

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

    SciTech Connect

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

    2009-05-15

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

  8. 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.

  9. Quantum dynamics simulation with classical oscillators

    NASA Astrophysics Data System (ADS)

    Briggs, John S.; Eisfeld, Alexander

    2013-12-01

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

  10. Nonlinear dynamics and quantum entanglement in optomechanical systems.

    PubMed

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

    2014-03-21

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

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

    PubMed

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

    2016-02-01

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

  12. Accurate metal-site structures in proteins obtained by combining experimental data and quantum chemistry.

    PubMed

    Ryde, Ulf

    2007-02-14

    The use of molecular mechanics calculations to supplement experimental data in standard X-ray crystallography and NMR refinements is discussed and it is shown that structures can be locally improved by the use of quantum chemical calculations. Such calculations can also be used to interpret the structures, e.g. to decide the protonation state of metal-bound ligands. They have shown that metal sites in crystal structures are frequently photoreduced or disordered, which makes the interpretation of the structures hard. Similar methods can be used for EXAFS refinements to obtain a full atomic structure, rather than a set of metal-ligand distances.

  13. An accurate scheme to solve cluster dynamics equations using a Fokker-Planck approach

    NASA Astrophysics Data System (ADS)

    Jourdan, T.; Stoltz, G.; Legoll, F.; Monasse, L.

    2016-10-01

    We present a numerical method to accurately simulate particle size distributions within the formalism of rate equation cluster dynamics. This method is based on a discretization of the associated Fokker-Planck equation. We show that particular care has to be taken to discretize the advection part of the Fokker-Planck equation, in order to avoid distortions of the distribution due to numerical diffusion. For this purpose we use the Kurganov-Noelle-Petrova scheme coupled with the monotonicity-preserving reconstruction MP5, which leads to very accurate results. The interest of the method is highlighted in the case of loop coarsening in aluminum. We show that the choice of the models to describe the energetics of loops does not significantly change the normalized loop distribution, while the choice of the models for the absorption coefficients seems to have a significant impact on it.

  14. A multiscale red blood cell model with accurate mechanics, rheology, and dynamics.

    PubMed

    Fedosov, Dmitry A; Caswell, Bruce; Karniadakis, George Em

    2010-05-19

    Red blood cells (RBCs) have highly deformable viscoelastic membranes exhibiting complex rheological response and rich hydrodynamic behavior governed by special elastic and bending properties and by the external/internal fluid and membrane viscosities. We present a multiscale RBC model that is able to predict RBC mechanics, rheology, and dynamics in agreement with experiments. Based on an analytic theory, the modeled membrane properties can be uniquely related to the experimentally established RBC macroscopic properties without any adjustment of parameters. The RBC linear and nonlinear elastic deformations match those obtained in optical-tweezers experiments. The rheological properties of the membrane are compared with those obtained in optical magnetic twisting cytometry, membrane thermal fluctuations, and creep followed by cell recovery. The dynamics of RBCs in shear and Poiseuille flows is tested against experiments and theoretical predictions, and the applicability of the latter is discussed. Our findings clearly indicate that a purely elastic model for the membrane cannot accurately represent the RBC's rheological properties and its dynamics, and therefore accurate modeling of a viscoelastic membrane is necessary.

  15. A Multiscale Red Blood Cell Model with Accurate Mechanics, Rheology, and Dynamics

    PubMed Central

    Fedosov, Dmitry A.; Caswell, Bruce; Karniadakis, George Em

    2010-01-01

    Abstract Red blood cells (RBCs) have highly deformable viscoelastic membranes exhibiting complex rheological response and rich hydrodynamic behavior governed by special elastic and bending properties and by the external/internal fluid and membrane viscosities. We present a multiscale RBC model that is able to predict RBC mechanics, rheology, and dynamics in agreement with experiments. Based on an analytic theory, the modeled membrane properties can be uniquely related to the experimentally established RBC macroscopic properties without any adjustment of parameters. The RBC linear and nonlinear elastic deformations match those obtained in optical-tweezers experiments. The rheological properties of the membrane are compared with those obtained in optical magnetic twisting cytometry, membrane thermal fluctuations, and creep followed by cell recovery. The dynamics of RBCs in shear and Poiseuille flows is tested against experiments and theoretical predictions, and the applicability of the latter is discussed. Our findings clearly indicate that a purely elastic model for the membrane cannot accurately represent the RBC's rheological properties and its dynamics, and therefore accurate modeling of a viscoelastic membrane is necessary. PMID:20483330

  16. Accurate Semilocal Density Functional for Condensed-Matter Physics and Quantum Chemistry

    NASA Astrophysics Data System (ADS)

    Tao, Jianmin; Mo, Yuxiang

    2016-08-01

    Most density functionals have been developed by imposing the known exact constraints on the exchange-correlation energy, or by a fit to a set of properties of selected systems, or by both. However, accurate modeling of the conventional exchange hole presents a great challenge, due to the delocalization of the hole. Making use of the property that the hole can be made localized under a general coordinate transformation, here we derive an exchange hole from the density matrix expansion, while the correlation part is obtained by imposing the low-density limit constraint. From the hole, a semilocal exchange-correlation functional is calculated. Our comprehensive test shows that this functional can achieve remarkable accuracy for diverse properties of molecules, solids, and solid surfaces, substantially improving upon the nonempirical functionals proposed in recent years. Accurate semilocal functionals based on their associated holes are physically appealing and practically useful for developing nonlocal functionals.

  17. Accurate Semilocal Density Functional for Condensed-Matter Physics and Quantum Chemistry.

    PubMed

    Tao, Jianmin; Mo, Yuxiang

    2016-08-12

    Most density functionals have been developed by imposing the known exact constraints on the exchange-correlation energy, or by a fit to a set of properties of selected systems, or by both. However, accurate modeling of the conventional exchange hole presents a great challenge, due to the delocalization of the hole. Making use of the property that the hole can be made localized under a general coordinate transformation, here we derive an exchange hole from the density matrix expansion, while the correlation part is obtained by imposing the low-density limit constraint. From the hole, a semilocal exchange-correlation functional is calculated. Our comprehensive test shows that this functional can achieve remarkable accuracy for diverse properties of molecules, solids, and solid surfaces, substantially improving upon the nonempirical functionals proposed in recent years. Accurate semilocal functionals based on their associated holes are physically appealing and practically useful for developing nonlocal functionals.

  18. Accurate Semilocal Density Functional for Condensed-Matter Physics and Quantum Chemistry.

    PubMed

    Tao, Jianmin; Mo, Yuxiang

    2016-08-12

    Most density functionals have been developed by imposing the known exact constraints on the exchange-correlation energy, or by a fit to a set of properties of selected systems, or by both. However, accurate modeling of the conventional exchange hole presents a great challenge, due to the delocalization of the hole. Making use of the property that the hole can be made localized under a general coordinate transformation, here we derive an exchange hole from the density matrix expansion, while the correlation part is obtained by imposing the low-density limit constraint. From the hole, a semilocal exchange-correlation functional is calculated. Our comprehensive test shows that this functional can achieve remarkable accuracy for diverse properties of molecules, solids, and solid surfaces, substantially improving upon the nonempirical functionals proposed in recent years. Accurate semilocal functionals based on their associated holes are physically appealing and practically useful for developing nonlocal functionals. PMID:27563956

  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. Quantum informational model of 3+1 dimensional gravitational dynamics

    NASA Astrophysics Data System (ADS)

    Yepez, Jeffrey

    2010-04-01

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

  2. 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

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

    PubMed

    Khrennikov, Andrei

    2015-01-01

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

  4. 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.

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

    PubMed

    Riascos, A P; Mateos, José L

    2015-11-01

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

  6. 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

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

    NASA Astrophysics Data System (ADS)

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

    1999-01-01

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

  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

  9. Stochastic Approximation of Dynamical Exponent at Quantum Critical Point

    NASA Astrophysics Data System (ADS)

    Suwa, Hidemaro; Yasuda, Shinya; Todo, Synge

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

  10. Quantum analysis of a bandpass Purcell filter for accurate qubit readout

    NASA Astrophysics Data System (ADS)

    Sete, Eyob A.; Martinis, John M.; Korotkov, Alexander N.

    2015-03-01

    In a circuit QED setup the readout fidelity of a superconducting qubit is partially limited by the qubit relaxation through the resonator into a transmission line, which is also known as the Purcell effect. One way to suppress this effect is to employ a filter, which impedes microwave propagation at the qubit frequency. We present a quantum analysis for the bandpass Purcell filter that was recently realized by E. Jeffrey et al. [1]. Using experimental parameters, we show that the bandpass filter suppresses the qubit relaxation rate by two orders of magnitude while keeping the measurement rate the same. We also show that in the presence of a microwave drive the qubit relaxation rate further decreases with increasing drive strength.

  11. 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.

  12. Multifrequency excitation method for rapid and accurate dynamic test of micromachined gyroscope chips.

    PubMed

    Deng, Yan; Zhou, Bin; Xing, Chao; Zhang, Rong

    2014-10-17

    A novel multifrequency excitation (MFE) method is proposed to realize rapid and accurate dynamic testing of micromachined gyroscope chips. Compared with the traditional sweep-frequency excitation (SFE) method, the computational time for testing one chip under four modes at a 1-Hz frequency resolution and 600-Hz bandwidth was dramatically reduced from 10 min to 6 s. A multifrequency signal with an equal amplitude and initial linear-phase-difference distribution was generated to ensure test repeatability and accuracy. The current test system based on LabVIEW using the SFE method was modified to use the MFE method without any hardware changes. The experimental results verified that the MFE method can be an ideal solution for large-scale dynamic testing of gyroscope chips and gyroscopes.

  13. Multifrequency Excitation Method for Rapid and Accurate Dynamic Test of Micromachined Gyroscope Chips

    PubMed Central

    Deng, Yan; Zhou, Bin; Xing, Chao; Zhang, Rong

    2014-01-01

    A novel multifrequency excitation (MFE) method is proposed to realize rapid and accurate dynamic testing of micromachined gyroscope chips. Compared with the traditional sweep-frequency excitation (SFE) method, the computational time for testing one chip under four modes at a 1-Hz frequency resolution and 600-Hz bandwidth was dramatically reduced from 10 min to 6 s. A multifrequency signal with an equal amplitude and initial linear-phase-difference distribution was generated to ensure test repeatability and accuracy. The current test system based on LabVIEW using the SFE method was modified to use the MFE method without any hardware changes. The experimental results verified that the MFE method can be an ideal solution for large-scale dynamic testing of gyroscope chips and gyroscopes. PMID:25330052

  14. Towards a scalable and accurate quantum approach for describing vibrations of molecule–metal interfaces

    PubMed Central

    Madebene, Bruno; Ulusoy, Inga; Mancera, Luis; Scribano, Yohann; Chulkov, Sergey

    2011-01-01

    Summary We present a theoretical framework for the computation of anharmonic vibrational frequencies for large systems, with a particular focus on determining adsorbate frequencies from first principles. We give a detailed account of our local implementation of the vibrational self-consistent field approach and its correlation corrections. We show that our approach is both robust, accurate and can be easily deployed on computational grids in order to provide an efficient computational tool. We also present results on the vibrational spectrum of hydrogen fluoride on pyrene, on the thiophene molecule in the gas phase, and on small neutral gold clusters. PMID:22003450

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

    NASA Astrophysics Data System (ADS)

    Schachenmayer, Johannes

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

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

    SciTech Connect

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

    1992-12-01

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

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

    SciTech Connect

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

    1992-01-01

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

  18. 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.

  19. 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

  20. How Iron-Containing Proteins Control Dioxygen Chemistry: A Detailed Atomic Level Description Via Accurate Quantum Chemical and Mixed Quantum Mechanics/Molecular Mechanics Calculations.

    SciTech Connect

    Friesner, Richard A.; Baik, Mu-Hyun; Gherman, Benjamin F.; Guallar, Victor; Wirstam, Maria E.; Murphy, Robert B.; Lippard, Stephen J.

    2003-03-01

    Over the past several years, rapid advances in computational hardware, quantum chemical methods, and mixed quantum mechanics/molecular mechanics (QM/MM) techniques have made it possible to model accurately the interaction of ligands with metal-containing proteins at an atomic level of detail. In this paper, we describe the application of our computational methodology, based on density functional (DFT) quantum chemical methods, to two diiron-containing proteins that interact with dioxygen: methane monooxygenase (MMO) and hemerythrin (Hr). Although the active sites are structurally related, the biological function differs substantially. MMO is an enzyme found in methanotrophic bacteria and hydroxylates aliphatic C-H bonds, whereas Hr is a carrier protein for dioxygen used by a number of marine invertebrates. Quantitative descriptions of the structures and energetics of key intermediates and transition states involved in the reaction with dioxygen are provided, allowing their mechanisms to be compared and contrasted in detail. An in-depth understanding of how the chemical identity of the first ligand coordination shell, structural features, electrostatic and van der Waals interactions of more distant shells control ligand binding and reactive chemistry is provided, affording a systematic analysis of how iron-containing proteins process dioxygen. Extensive contact with experiment is made in both systems, and a remarkable degree of accuracy and robustness of the calculations is obtained from both a qualitative and quantitative perspective.

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

    PubMed

    Kuzmenko, T; Kikoin, K; Avishai, Y

    2002-10-01

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

  2. Gravity-sensitive quantum dynamics in cold atoms.

    PubMed

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

    2004-10-15

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

  3. Recommendations for accurate heat capacity measurements using a Quantum Design physical property measurement system

    NASA Astrophysics Data System (ADS)

    Kennedy, Catherine A.; Stancescu, Maria; Marriott, Robert A.; White, Mary Anne

    2007-02-01

    A commercial instrument for determination of heat capacities of solids from ca. 400 K to 0.4 K, the physical property measurement system from Quantum Design, has been used to determine the heat capacities of a standard samples (sapphire [single crystal] and copper). We extend previous tests of the PPMS in three important ways: to temperatures as low as 0.4 K; to samples with poor thermal conductivity; to compare uncertainty with accuracy. We find that the accuracy of heat capacity determinations can be within 1% for 5 K < T < 300 K and 5% for 0.7 K < T < 5 K. Careful attention should be paid to the relative uncertainty for each data point, as determined from multiple measurements. While we have found that it is possible in some circumstances to obtain excellent results by measurement of samples that contribute more than ca. 1/3 to the total heat capacity, there is no "ideal" sample mass and sample geometry also is an important consideration. In fact, our studies of pressed pellets of zirconium tungstate, a poor thermal conductor, show that several samples of different masses should be determined for the highest degree of certainty.

  4. Neural network approach to quantum-chemistry data: Accurate prediction of density functional theory energies

    NASA Astrophysics Data System (ADS)

    Balabin, Roman M.; Lomakina, Ekaterina I.

    2009-08-01

    Artificial neural network (ANN) approach has been applied to estimate the density functional theory (DFT) energy with large basis set using lower-level energy values and molecular descriptors. A total of 208 different molecules were used for the ANN training, cross validation, and testing by applying BLYP, B3LYP, and BMK density functionals. Hartree-Fock results were reported for comparison. Furthermore, constitutional molecular descriptor (CD) and quantum-chemical molecular descriptor (QD) were used for building the calibration model. The neural network structure optimization, leading to four to five hidden neurons, was also carried out. The usage of several low-level energy values was found to greatly reduce the prediction error. An expected error, mean absolute deviation, for ANN approximation to DFT energies was 0.6±0.2 kcal mol-1. In addition, the comparison of the different density functionals with the basis sets and the comparison of multiple linear regression results were also provided. The CDs were found to overcome limitation of the QD. Furthermore, the effective ANN model for DFT/6-311G(3df,3pd) and DFT/6-311G(2df,2pd) energy estimation was developed, and the benchmark results were provided.

  5. Accurate quantum thermal rate constants for the three-dimensional H+H2 reaction

    NASA Astrophysics Data System (ADS)

    Park, Tae Jun; Light, J. C.

    1989-07-01

    The rate constants for the three-dimensional H+H2 reaction on the Liu-Siegbahn-Truhlar-Horowitz (LSTH) surface are calculated using Pack-Parker hyperspherical (APH) coordinates and a C2v symmetry adapted direct product discrete variable representation (DVR). The C2v symmetry decomposition and the parity decoupling on the basis are performed for the internal coordinate χ. The symmetry decomposition results in a block diagonal representation of the flux and Hamiltonian operators. The multisurface flux is introduced to represent the multichannel reactive flux. The eigenvalues and eigenvectors of the J=0 internal Hamiltonian are obtained by sequential diagonalization and truncation. The individual symmetry blocks of the flux operator are propagated by the corresponding blocks of the Hamiltonian, and the J=0 rate constant k0(T) is obtained as a sum of the rate constants calculated for each block. k0(T) is compared with the exact k0(T) obtained from thermal averaging of the J=0 reaction probabilities; the errors are within 5%-20% up to T=1500 K. The sequential diagonalization-truncation method reduces the size of the Hamiltonian greatly, but the resulting Hamiltonian matrix still describes the time evolution very accurately. For the J≠0 rate constant calculations, the truncated internal Hamiltonian eigenvector basis is used to construct reduced (JKJ) blocks of the Hamiltonian. The individual (JKJ) blocks are diagonalized neglecting Coriolis coupling and treating the off-diagonal KJ±2 couplings by second order perturbation theory. The full wave function is parity decoupled. The rate constant is obtained as a sum over J of (2J+1)kJ(T). The time evolution of the flux for J≠0 is again very accurately described to give a well converged rate constant.

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

    PubMed

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

    2015-07-01

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

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

    PubMed

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

    2015-07-01

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

  8. 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.

  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 correlation dynamics in photosynthetic processes assisted by molecular vibrations

    SciTech Connect

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

    2015-10-15

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

  11. Stochastic approximation of dynamical exponent at quantum critical point

    NASA Astrophysics Data System (ADS)

    Yasuda, Shinya; Suwa, Hidemaro; Todo, Synge

    2015-09-01

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

  12. Sensing of molecules using quantum dynamics

    PubMed Central

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

    2015-01-01

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

  13. Sensing of molecules using quantum dynamics.

    PubMed

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

    2015-05-12

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

  14. Quantum dissipation and neural net dynamics.

    PubMed

    Pessa, E; Vitiello, G

    1999-05-01

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

  15. Dynamically self-regular quantum harmonic black holes

    NASA Astrophysics Data System (ADS)

    Spallucci, Euro; Smailagic, Anais

    2015-04-01

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

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

    SciTech Connect

    Miller, William H.

    2006-04-27

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

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

    SciTech Connect

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

    2014-04-21

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

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

    NASA Astrophysics Data System (ADS)

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

    2013-08-01

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

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

    PubMed

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

    2013-08-30

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

  20. Looking into DNA breathing dynamics via quantum physics.

    PubMed

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

    2009-06-01

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

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

    NASA Astrophysics Data System (ADS)

    Schanz, Holger; Esser, Bernd

    1997-05-01

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

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

    SciTech Connect

    Wang Hefeng; Ashhab, S.; Nori, Franco

    2011-06-15

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

  3. 5D model for accurate representation and visualization of dynamic cardiac structures

    NASA Astrophysics Data System (ADS)

    Lin, Wei-te; Robb, Richard A.

    2000-05-01

    Accurate cardiac modeling is challenging due to the intricate structure and complex contraction patterns of myocardial tissues. Fast imaging techniques can provide 4D structural information acquired as a sequence of 3D images throughout the cardiac cycle. To mode. The beating heart, we created a physics-based surface model that deforms between successive time point in the cardiac cycle. 3D images of canine hearts were acquired during one complete cardiac cycle using the DSR and the EBCT. The left ventricle of the first time point is reconstructed as a triangular mesh. A mass-spring physics-based deformable mode,, which can expand and shrink with local contraction and stretching forces distributed in an anatomically accurate simulation of cardiac motion, is applied to the initial mesh and allows the initial mesh to deform to fit the left ventricle in successive time increments of the sequence. The resulting 4D model can be interactively transformed and displayed with associated regional electrical activity mapped onto anatomic surfaces, producing a 5D model, which faithfully exhibits regional cardiac contraction and relaxation patterns over the entire heart. The model faithfully represents structural changes throughout the cardiac cycle. Such models provide the framework for minimizing the number of time points required to usefully depict regional motion of myocardium and allow quantitative assessment of regional myocardial motion. The electrical activation mapping provides spatial and temporal correlation within the cardiac cycle. In procedures which as intra-cardiac catheter ablation, visualization of the dynamic model can be used to accurately localize the foci of myocardial arrhythmias and guide positioning of catheters for optimal ablation.

  4. Surface electron density models for accurate ab initio molecular dynamics with electronic friction

    NASA Astrophysics Data System (ADS)

    Novko, D.; Blanco-Rey, M.; Alducin, M.; Juaristi, J. I.

    2016-06-01

    Ab initio molecular dynamics with electronic friction (AIMDEF) is a valuable methodology to study the interaction of atomic particles with metal surfaces. This method, in which the effect of low-energy electron-hole (e-h) pair excitations is treated within the local density friction approximation (LDFA) [Juaristi et al., Phys. Rev. Lett. 100, 116102 (2008), 10.1103/PhysRevLett.100.116102], can provide an accurate description of both e-h pair and phonon excitations. In practice, its applicability becomes a complicated task in those situations of substantial surface atoms displacements because the LDFA requires the knowledge at each integration step of the bare surface electron density. In this work, we propose three different methods of calculating on-the-fly the electron density of the distorted surface and we discuss their suitability under typical surface distortions. The investigated methods are used in AIMDEF simulations for three illustrative adsorption cases, namely, dissociated H2 on Pd(100), N on Ag(111), and N2 on Fe(110). Our AIMDEF calculations performed with the three approaches highlight the importance of going beyond the frozen surface density to accurately describe the energy released into e-h pair excitations in case of large surface atom displacements.

  5. Monitoring of cache miss rates for accurate dynamic voltage and frequency scaling

    NASA Astrophysics Data System (ADS)

    Singleton, Leo C.; Poellabauer, Christian; Schwan, Karsten

    2005-01-01

    Modern mobile processors offer dynamic voltage and frequency scaling, which can be used to reduce the energy requirements of embedded and real-time applications by exploiting idle CPU resources, while still maintaining all applications' real-time characteristics. However, accurate predictions of task run-times are key to computing the frequencies and voltages that ensure that all tasks' real-time constraints are met. Past work has used feedback-based approaches, where applications' past CPU utilizations are used to predict future CPU requirements. Inaccurate predictions in these approaches can lead to missed deadlines, less than expected energy savings, or large overheads due to frequent voltage and frequency changes. Previous solutions ignore other `indicators' of future CPU requirements, such as the frequency of I/O operations, memory accesses, or interrupts. This paper addresses this shortcoming for memory-intensive applications, where measured task run-times and cache miss rates are used as feedback for accurate run-time predictions. Cache miss rates indicate the frequency of memory accesses and enable us to derive the latencies introduced by these operations. The results shown in this paper indicate improvements in the number of deadlines met and the amount of energy saved.

  6. Monitoring of cache miss rates for accurate dynamic voltage and frequency scaling

    NASA Astrophysics Data System (ADS)

    Singleton, Leo C.; Poellabauer, Christian; Schwan, Karsten

    2004-12-01

    Modern mobile processors offer dynamic voltage and frequency scaling, which can be used to reduce the energy requirements of embedded and real-time applications by exploiting idle CPU resources, while still maintaining all applications' real-time characteristics. However, accurate predictions of task run-times are key to computing the frequencies and voltages that ensure that all tasks' real-time constraints are met. Past work has used feedback-based approaches, where applications' past CPU utilizations are used to predict future CPU requirements. Inaccurate predictions in these approaches can lead to missed deadlines, less than expected energy savings, or large overheads due to frequent voltage and frequency changes. Previous solutions ignore other `indicators' of future CPU requirements, such as the frequency of I/O operations, memory accesses, or interrupts. This paper addresses this shortcoming for memory-intensive applications, where measured task run-times and cache miss rates are used as feedback for accurate run-time predictions. Cache miss rates indicate the frequency of memory accesses and enable us to derive the latencies introduced by these operations. The results shown in this paper indicate improvements in the number of deadlines met and the amount of energy saved.

  7. 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.

  8. Eulerian and Newtonian dynamics of quantum particles

    NASA Astrophysics Data System (ADS)

    Rashkovskiy, S. A.

    2013-06-01

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

  9. Linking shape dynamics and loop quantum gravity

    NASA Astrophysics Data System (ADS)

    Smolin, Lee

    2014-08-01

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

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

    SciTech Connect

    Bentivegna, Eloisa; Pawlowski, Tomasz

    2008-06-15

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

  11. Collision model for non-Markovian quantum dynamics

    NASA Astrophysics Data System (ADS)

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

    2016-07-01

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

  12. Application of JAERI quantum molecular dynamics model for collisions of heavy nuclei

    NASA Astrophysics Data System (ADS)

    Ogawa, Tatsuhiko; Hashimoto, Shintaro; Sato, Tatsuhiko; Niita, Koji

    2016-06-01

    The quantum molecular dynamics (QMD) model incorporated into the general-purpose radiation transport code PHITS was revised for accurate prediction of fragment yields in peripheral collisions. For more accurate simulation of peripheral collisions, stability of the nuclei at their ground state was improved and the algorithm to reject invalid events was modified. In-medium correction on nucleon-nucleon cross sections was also considered. To clarify the effect of this improvement on fragmentation of heavy nuclei, the new QMD model coupled with a statistical decay model was used to calculate fragment production cross sections of Ag and Au targets and compared with the data of earlier measurement. It is shown that the revised version can predict cross section more accurately.

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

    PubMed

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

    2013-07-12

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

  14. Dynamics for a 2-vertex quantum gravity model

    NASA Astrophysics Data System (ADS)

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

    2010-12-01

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

  15. 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.

  16. Criteria for the accuracy of small polaron quantum master equation in simulating excitation energy transfer dynamics

    SciTech Connect

    Chang, Hung-Tzu; Cheng, Yuan-Chung; Zhang, Pan-Pan

    2013-12-14

    The small polaron quantum master equation (SPQME) proposed by Jang et al. [J. Chem. Phys. 129, 101104 (2008)] is a promising approach to describe coherent excitation energy transfer dynamics in complex molecular systems. To determine the applicable regime of the SPQME approach, we perform a comprehensive investigation of its accuracy by comparing its simulated population dynamics with numerically exact quasi-adiabatic path integral calculations. We demonstrate that the SPQME method yields accurate dynamics in a wide parameter range. Furthermore, our results show that the accuracy of polaron theory depends strongly upon the degree of exciton delocalization and timescale of polaron formation. Finally, we propose a simple criterion to assess the applicability of the SPQME theory that ensures the reliability of practical simulations of energy transfer dynamics with SPQME in light-harvesting systems.

  17. Towards an accurate understanding of UHMWPE visco-dynamic behaviour for numerical modelling of implants.

    PubMed

    Quinci, Federico; Dressler, Matthew; Strickland, Anthony M; Limbert, Georges

    2014-04-01

    Considerable progress has been made in understanding implant wear and developing numerical models to predict wear for new orthopaedic devices. However any model of wear could be improved through a more accurate representation of the biomaterial mechanics, including time-varying dynamic and inelastic behaviour such as viscosity and plastic deformation. In particular, most computational models of wear of UHMWPE implement a time-invariant version of Archard's law that links the volume of worn material to the contact pressure between the metal implant and the polymeric tibial insert. During in-vivo conditions, however, the contact area is a time-varying quantity and is therefore dependent upon the dynamic deformation response of the material. From this observation one can conclude that creep deformations of UHMWPE may be very important to consider when conducting computational wear analyses, in stark contrast to what can be found in the literature. In this study, different numerical modelling techniques are compared with experimental creep testing on a unicondylar knee replacement system in a physiologically representative context. Linear elastic, plastic and time-varying visco-dynamic models are benchmarked using literature data to predict contact deformations, pressures and areas. The aim of this study is to elucidate the contributions of viscoelastic and plastic effects on these surface quantities. It is concluded that creep deformations have a significant effect on the contact pressure measured (experiment) and calculated (computational models) at the surface of the UHMWPE unicondylar insert. The use of a purely elastoplastic constitutive model for UHMWPE lead to compressive deformations of the insert which are much smaller than those predicted by a creep-capturing viscoelastic model (and those measured experimentally). This shows again the importance of including creep behaviour into a constitutive model in order to predict the right level of surface deformation

  18. Towards an accurate understanding of UHMWPE visco-dynamic behaviour for numerical modelling of implants.

    PubMed

    Quinci, Federico; Dressler, Matthew; Strickland, Anthony M; Limbert, Georges

    2014-04-01

    Considerable progress has been made in understanding implant wear and developing numerical models to predict wear for new orthopaedic devices. However any model of wear could be improved through a more accurate representation of the biomaterial mechanics, including time-varying dynamic and inelastic behaviour such as viscosity and plastic deformation. In particular, most computational models of wear of UHMWPE implement a time-invariant version of Archard's law that links the volume of worn material to the contact pressure between the metal implant and the polymeric tibial insert. During in-vivo conditions, however, the contact area is a time-varying quantity and is therefore dependent upon the dynamic deformation response of the material. From this observation one can conclude that creep deformations of UHMWPE may be very important to consider when conducting computational wear analyses, in stark contrast to what can be found in the literature. In this study, different numerical modelling techniques are compared with experimental creep testing on a unicondylar knee replacement system in a physiologically representative context. Linear elastic, plastic and time-varying visco-dynamic models are benchmarked using literature data to predict contact deformations, pressures and areas. The aim of this study is to elucidate the contributions of viscoelastic and plastic effects on these surface quantities. It is concluded that creep deformations have a significant effect on the contact pressure measured (experiment) and calculated (computational models) at the surface of the UHMWPE unicondylar insert. The use of a purely elastoplastic constitutive model for UHMWPE lead to compressive deformations of the insert which are much smaller than those predicted by a creep-capturing viscoelastic model (and those measured experimentally). This shows again the importance of including creep behaviour into a constitutive model in order to predict the right level of surface deformation

  19. Exploring the control landscape for nonlinear quantum dynamics

    NASA Astrophysics Data System (ADS)

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

    2014-06-01

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

  20. 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.…

  1. 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.

  2. Dynamical and thermodynamical control of Open Quantum Walks

    NASA Astrophysics Data System (ADS)

    Petruccione, Francesco; Sinayskiy, Ilya

    2014-03-01

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

  3. Theoretical method for analyzing quantum dynamics of correlated photons

    SciTech Connect

    Koshino, Kazuki; Nakatani, Masatoshi

    2009-05-15

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

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

    PubMed

    Zgid, Dominika; Chan, Garnet Kin-Lic

    2011-03-01

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

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

    NASA Astrophysics Data System (ADS)

    Economou, Sophia E.; Barnes, Edwin

    2014-04-01

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

  6. 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

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

    NASA Astrophysics Data System (ADS)

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

    2016-11-01

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

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

    NASA Astrophysics Data System (ADS)

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

    2014-05-01

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

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

    NASA Astrophysics Data System (ADS)

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

    2014-01-01

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

  10. 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.

  11. 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.

  12. Quantum dynamics of a Bose superfluid vortex.

    PubMed

    Thompson, L; Stamp, P C E

    2012-05-01

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

  13. 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.

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

    NASA Astrophysics Data System (ADS)

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

    2015-05-01

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

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

    NASA Astrophysics Data System (ADS)

    Del Campo, Adolfo

    2014-03-01

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

  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. Signatures of discrete breathers in coherent state quantum dynamics

    SciTech Connect

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

    2013-02-07

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

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

    PubMed

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

    2013-02-01

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

  20. Generalized Galilean transformations and the measurement problem in the entropic dynamics approach to quantum theory

    NASA Astrophysics Data System (ADS)

    Johnson, David T.

    Quantum mechanics is an extremely successful and accurate physical theory, yet since its inception, it has been afflicted with numerous conceptual difficulties. The primary subject of this thesis is the theory of entropic quantum dynamics (EQD), which seeks to avoid these conceptual problems by interpreting quantum theory from an informational perspective. We begin by reviewing Cox's work in describing probability theory as a means of rationally and consistently quantifying uncertainties. We then discuss how probabilities can be updated according to either Bayes' theorem or the extended method of maximum entropy (ME). After that discussion, we review the work of Caticha and Giffin that shows that Bayes' theorem is a special case of ME. This important result demonstrates that the ME method is the general method for updating probabilities. We then review some motivating difficulties in quantum mechanics before discussing Caticha's work in deriving quantum theory from the approach of entropic dynamics, which concludes our review. After entropic dynamics is introduced, we develop the concepts of symmetries and transformations from an informational perspective. The primary result is the formulation of a symmetry condition that any transformation must satisfy in order to qualify as a symmetry in EQD. We then proceed to apply this condition to the extended Galilean transformation. This transformation is of interest as it exhibits features of both special and general relativity. The transformation yields a gravitational potential that arises from an equivalence of information. We conclude the thesis with a discussion of the measurement problem in quantum mechanics. We discuss the difficulties that arise in the standard quantum mechanical approach to measurement before developing our theory of entropic measurement. In entropic dynamics, position is the only observable. We show how a theory built on this one observable can account for the multitude of measurements present in

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

    NASA Astrophysics Data System (ADS)

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

    2016-05-01

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

  2. 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.

  3. Dynamics of Quantum Adiabatic Evolution Algorithm for Number Partitioning

    NASA Technical Reports Server (NTRS)

    Smelyanskiy, Vadius; vonToussaint, Udo V.; Timucin, Dogan A.; Clancy, Daniel (Technical Monitor)

    2002-01-01

    We have developed a general technique to study the dynamics of the quantum adiabatic evolution algorithm applied to random combinatorial optimization problems in the asymptotic limit of large problem size n. We use as an example the NP-complete Number Partitioning problem and map the algorithm dynamics to that of an auxiliary quantum spin glass system with the slowly varying Hamiltonian. We use a Green function method to obtain the adiabatic eigenstates and the minimum exitation gap, gmin = O(n2(sup -n/2)), corresponding to the exponential complexity of the algorithm for Number Partitioning. The key element of the analysis is the conditional energy distribution computed for the set of all spin configurations generated from a given (ancestor) configuration by simultaneous flipping of a fixed number of spins. For the problem in question this distribution is shown to depend on the ancestor spin configuration only via a certain parameter related to the energy of the configuration. As the result, the algorithm dynamics can be described in terms of one-dimensional quantum diffusion in the energy space. This effect provides a general limitation of a quantum adiabatic computation in random optimization problems. Analytical results are in agreement with the numerical simulation of the algorithm.

  4. Dynamics of Quantum Adiabatic Evolution Algorithm for Number Partitioning

    NASA Technical Reports Server (NTRS)

    Smelyanskiy, V. N.; Toussaint, U. V.; Timucin, D. A.

    2002-01-01

    We have developed a general technique to study the dynamics of the quantum adiabatic evolution algorithm applied to random combinatorial optimization problems in the asymptotic limit of large problem size n. We use as an example the NP-complete Number Partitioning problem and map the algorithm dynamics to that of an auxiliary quantum spin glass system with the slowly varying Hamiltonian. We use a Green function method to obtain the adiabatic eigenstates and the minimum excitation gap. g min, = O(n 2(exp -n/2), corresponding to the exponential complexity of the algorithm for Number Partitioning. The key element of the analysis is the conditional energy distribution computed for the set of all spin configurations generated from a given (ancestor) configuration by simultaneous flipping of a fixed number of spins. For the problem in question this distribution is shown to depend on the ancestor spin configuration only via a certain parameter related to 'the energy of the configuration. As the result, the algorithm dynamics can be described in terms of one-dimensional quantum diffusion in the energy space. This effect provides a general limitation of a quantum adiabatic computation in random optimization problems. Analytical results are in agreement with the numerical simulation of the algorithm.

  5. Quantum mechanical molecular dynamics studies of chemical systems

    NASA Astrophysics Data System (ADS)

    Pavese, Marc

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

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

    SciTech Connect

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

    2015-09-28

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

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

    PubMed Central

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

    2015-01-01

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

  8. 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

  9. Non-Hermitian dynamics in the quantum Zeno limit

    NASA Astrophysics Data System (ADS)

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

    2016-07-01

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

  10. 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.

  11. Direct Characterization of Quantum Dynamics with Noisy Ancilla

    NASA Astrophysics Data System (ADS)

    Dumitrescu, Eugene; Humble, Travis

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

  12. Quantum effects in the dynamics of deeply supercooled water

    SciTech Connect

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

    2015-02-26

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

  13. Quantum effects in the dynamics of deeply supercooled water

    DOE PAGES

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

    2015-02-26

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

  14. Unsolvability of the Halting Problem in Quantum Dynamics

    NASA Astrophysics Data System (ADS)

    Song, Daegene

    2008-07-01

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

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

    NASA Astrophysics Data System (ADS)

    Langen, Tim; Gasenzer, Thomas; Schmiedmayer, Jörg

    2016-06-01

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

  16. 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.

  17. Direct characterization of quantum dynamics with noisy ancilla

    DOE PAGES

    Dumitrescu, Eugene F.; Humble, Travis S.

    2015-11-23

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

  18. Dynamical mean-field theory for quantum chemistry.

    PubMed

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

    2011-03-01

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

  19. Dynamic symmetries and quantum nonadiabatic transitions

    DOE PAGES

    Li, Fuxiang; Sinitsyn, Nikolai A.

    2016-05-30

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

  20. Efficient and Accurate OTU Clustering with GPU-Based Sequence Alignment and Dynamic Dendrogram Cutting.

    PubMed

    Nguyen, Thuy-Diem; Schmidt, Bertil; Zheng, Zejun; Kwoh, Chee-Keong

    2015-01-01

    De novo clustering is a popular technique to perform taxonomic profiling of a microbial community by grouping 16S rRNA amplicon reads into operational taxonomic units (OTUs). In this work, we introduce a new dendrogram-based OTU clustering pipeline called CRiSPy. The key idea used in CRiSPy to improve clustering accuracy is the application of an anomaly detection technique to obtain a dynamic distance cutoff instead of using the de facto value of 97 percent sequence similarity as in most existing OTU clustering pipelines. This technique works by detecting an abrupt change in the merging heights of a dendrogram. To produce the output dendrograms, CRiSPy employs the OTU hierarchical clustering approach that is computed on a genetic distance matrix derived from an all-against-all read comparison by pairwise sequence alignment. However, most existing dendrogram-based tools have difficulty processing datasets larger than 10,000 unique reads due to high computational complexity. We address this difficulty by developing two efficient algorithms for CRiSPy: a compute-efficient GPU-accelerated parallel algorithm for pairwise distance matrix computation and a memory-efficient hierarchical clustering algorithm. Our experiments on various datasets with distinct attributes show that CRiSPy is able to produce more accurate OTU groupings than most OTU clustering applications. PMID:26451819

  1. Hydration free energies of cyanide and hydroxide ions from molecular dynamics simulations with accurate force fields

    USGS Publications Warehouse

    Lee, M.W.; Meuwly, M.

    2013-01-01

    The evaluation of hydration free energies is a sensitive test to assess force fields used in atomistic simulations. We showed recently that the vibrational relaxation times, 1D- and 2D-infrared spectroscopies for CN(-) in water can be quantitatively described from molecular dynamics (MD) simulations with multipolar force fields and slightly enlarged van der Waals radii for the C- and N-atoms. To validate such an approach, the present work investigates the solvation free energy of cyanide in water using MD simulations with accurate multipolar electrostatics. It is found that larger van der Waals radii are indeed necessary to obtain results close to the experimental values when a multipolar force field is used. For CN(-), the van der Waals ranges refined in our previous work yield hydration free energy between -72.0 and -77.2 kcal mol(-1), which is in excellent agreement with the experimental data. In addition to the cyanide ion, we also study the hydroxide ion to show that the method used here is readily applicable to similar systems. Hydration free energies are found to sensitively depend on the intermolecular interactions, while bonded interactions are less important, as expected. We also investigate in the present work the possibility of applying the multipolar force field in scoring trajectories generated using computationally inexpensive methods, which should be useful in broader parametrization studies with reduced computational resources, as scoring is much faster than the generation of the trajectories.

  2. Aeroacoustic Flow Phenomena Accurately Captured by New Computational Fluid Dynamics Method

    NASA Technical Reports Server (NTRS)

    Blech, Richard A.

    2002-01-01

    One of the challenges in the computational fluid dynamics area is the accurate calculation of aeroacoustic phenomena, especially in the presence of shock waves. One such phenomenon is "transonic resonance," where an unsteady shock wave at the throat of a convergent-divergent nozzle results in the emission of acoustic tones. The space-time Conservation-Element and Solution-Element (CE/SE) method developed at the NASA Glenn Research Center can faithfully capture the shock waves, their unsteady motion, and the generated acoustic tones. The CE/SE method is a revolutionary new approach to the numerical modeling of physical phenomena where features with steep gradients (e.g., shock waves, phase transition, etc.) must coexist with those having weaker variations. The CE/SE method does not require the complex interpolation procedures (that allow for the possibility of a shock between grid cells) used by many other methods to transfer information between grid cells. These interpolation procedures can add too much numerical dissipation to the solution process. Thus, while shocks are resolved, weaker waves, such as acoustic waves, are washed out.

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

    NASA Astrophysics Data System (ADS)

    Benatti, Fabio; Floreanini, Roberto; Scholes, Greg

    2012-08-01

    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

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

    SciTech Connect

    He, Qi-Liang; Xu, Jing-Bo; Yao, Dao-Xin; Zhang, Ye-Qi

    2013-07-15

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

  5. 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.

  6. 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.

  7. 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.

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

    PubMed

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

    2016-07-21

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

  9. 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

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

    NASA Astrophysics Data System (ADS)

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

    2016-07-01

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

  11. 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.

  12. Projected equations of motion approach to hybrid quantum/classical dynamics in dielectric-metal composites

    NASA Astrophysics Data System (ADS)

    McMillan, Ryan J.; Stella, Lorenzo; Grüning, Myrta

    2016-09-01

    We introduce a hybrid method for dielectric-metal composites that describes the dynamics of the metallic system classically while retaining a quantum description of the dielectric. The time-dependent dipole moment of the classical system is mimicked by the introduction of projected equations of motion (PEOM), and the coupling between the two systems is achieved through an effective dipole-dipole interaction. To benchmark this method, we model a test system (semiconducting quantum dot-metal nanoparticle hybrid). We begin by examining the energy absorption rate, showing agreement between the PEOM method and the analytical rotating wave approximation (RWA) solution. We then investigate population inversion and show that the PEOM method provides an accurate model for the interaction under ultrashort pulse excitation where the traditional RWA breaks down.

  13. 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.

  14. Accurate detection of on-state quantum dot and biomolecules in a microfluidic flow with single-molecule two-color coincidence detection.

    PubMed

    Zhang, Chun-Yang; Yang, Kun

    2010-05-01

    Due to their unique optical and electronic properties, quantum dots (QDs) have been widely used in a variety of biosensors for sensitive detection of biomarkers and small molecules. However, single QD exhibits dynamic fluctuation of fluorescence intensity (i.e., blinking) with the transition between on and off states, which adversely influences the development of QD-based optical biosensors. Therefore, the methods for efficient evaluation of on-state QD are especially important and highly desirable. In this paper, a novel and unique approach based on single-molecule two-color coincidence detection is developed to simply and accurately evaluate the on-state QDs in a microfluidic flow. Our results demonstrate that improved QDs in the on state are detected in a microfluidic flow in comparison with that in the Brownian motion state, thus paving the way to the development of single QD-based biosensors for sensitive detection of low-abundance biomolecules. This single-molecule two-color coincidence detection has been applied for the homegeneous detection of nucleic acids in a microfluidic flow with the detection sensitivity of 5.0 fM.

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

    PubMed

    Shan, Xiao; Clary, David C

    2014-10-30

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

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

    PubMed

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

    2013-03-27

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

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

    SciTech Connect

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

    2009-03-04

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

  18. Quantum dynamics of a single dislocation

    NASA Astrophysics Data System (ADS)

    de Gennes, Pierre-Gilles

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

  19. Accurate Characterization of the Peptide Linkage in the Gas Phase: A Joint Quantum-Chemical and Rotational Spectroscopy Study of the Glycine Dipeptide Analogue.

    PubMed

    Puzzarini, Cristina; Biczysko, Malgorzata; Barone, Vincenzo; Largo, Laura; Peña, Isabel; Cabezas, Carlos; Alonso, José Luis

    2014-02-01

    Accurate structures of aminoacids in the gas phase have been obtained by joint microwave and quantum-chemical investigations. However, the structure and conformational behavior of α-aminoacids once incorporated into peptide chains are completely different and have not yet been characterized with the same accuracy. To fill this gap, we present here an accurate characterization of the simplest dipeptide analogue (N-acetyl-glycinamide) involving peptidic bonds. State-of-the-art quantum-chemical computations are complemented by a comprehensive study of the rotational spectrum using a combination of Fourier transform microwave spectroscopy with laser ablation. The coexistence of the C7 and C5 conformers has been proved and energetically as well as spectroscopically characterized. This joint theoretical-experimental investigation demonstrated the feasibility of obtaining accurate structures for flexible small biomolecules, thus paving the route to the elucidation of the inherent behavior of peptides.

  20. 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.

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

    NASA Astrophysics Data System (ADS)

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

    2008-03-01

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

  2. 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.

  3. Quench dynamics in long-range interacting quantum systems

    NASA Astrophysics Data System (ADS)

    Gong, Zhexuan

    2016-05-01

    A distinctive feature of atomic, molecular, and optical systems is that interactions between particles are often long-ranged. Control techniques from quantum optics often allow one to tune the pattern of these long-range interactions, creating an entirely new degree of freedom, absent in typical condensed matter systems. These tunable long-range interactions can result in very different far-from-equilibrium dynamics compared to systems with only short-range interactions. In the first half of the talk, I will describe how very general types of long-range interactions can qualitatively change the entanglement and correlation growth shortly after a quantum quench. In the second half of the talk I will show that, at longer times, long-range interactions can lead to exotic quasi-stationary states and dynamical phase transitions. These theoretical ideas have been explored in recent trapped-ion experiments, and connections to these experiments will be emphasized in both parts of the talk.

  4. Dynamical decoupling leads to improved scaling in noisy quantum metrology

    NASA Astrophysics Data System (ADS)

    Sekatski, Pavel; Skotiniotis, Michalis; Dür, Wolfgang

    2016-07-01

    We consider the usage of dynamical decoupling in quantum metrology, where the joint evolution of system plus environment is described by a Hamiltonian. We show that by ultra-fast unitary control operations acting locally only on system qubits, noise can be eliminated while the desired evolution is only reduced by at most a constant factor, leading to Heisenberg scaling. We identify all kinds of noise where such an approach is applicable. Only noise that is generated by the Hamiltonian to be estimated itself cannot be altered. However, even for such parallel noise, one can achieve an improved scaling as compared to the standard quantum limit for any local noise by means of symmetrization. Our results are also applicable in other schemes based on dynamical decoupling, e.g. the generation of high-fidelity entangling gates.

  5. Floquet-Magnus theory and generic transient dynamics in periodically driven many-body quantum systems

    NASA Astrophysics Data System (ADS)

    Kuwahara, Tomotaka; Mori, Takashi; Saito, Keiji

    2016-04-01

    This work explores a fundamental dynamical structure for a wide range of many-body quantum systems under periodic driving. Generically, in the thermodynamic limit, such systems are known to heat up to infinite temperature states in the long-time limit irrespective of dynamical details, which kills all the specific properties of the system. In the present study, instead of considering infinitely long-time scale, we aim to provide a general framework to understand the long but finite time behavior, namely the transient dynamics. In our analysis, we focus on the Floquet-Magnus (FM) expansion that gives a formal expression of the effective Hamiltonian on the system. Although in general the full series expansion is not convergent in the thermodynamics limit, we give a clear relationship between the FM expansion and the transient dynamics. More precisely, we rigorously show that a truncated version of the FM expansion accurately describes the exact dynamics for a certain time-scale. Our theory reveals an experimental time-scale for which non-trivial dynamical phenomena can be reliably observed. We discuss several dynamical phenomena, such as the effect of small integrability breaking, efficient numerical simulation of periodically driven systems, dynamical localization and thermalization. Especially on thermalization, we discuss a generic scenario on the prethermalization phenomenon in periodically driven systems.

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

    NASA Astrophysics Data System (ADS)

    Asryan, Levon V.

    2015-03-01

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

  7. 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.

  8. 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.

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

    PubMed

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

    2015-04-01

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

  10. Dynamical quantum phase transitions in random spin chains

    NASA Astrophysics Data System (ADS)

    Vosk, Ronen; Altman, Ehud

    2014-03-01

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

  11. Multi-group dynamic quantum secret sharing with single photons

    NASA Astrophysics Data System (ADS)

    Liu, Hongwei; Ma, Haiqiang; Wei, Kejin; Yang, Xiuqing; Qu, Wenxiu; Dou, Tianqi; Chen, Yitian; Li, Ruixue; Zhu, Wu

    2016-07-01

    In this letter, we propose a novel scheme for the realization of single-photon dynamic quantum secret sharing between a boss and three dynamic agent groups. In our system, the boss can not only choose one of these three groups to share the secret with, but also can share two sets of independent keys with two groups without redistribution. Furthermore, the security of communication is enhanced by using a control mode. Compared with previous schemes, our scheme is more flexible and will contribute to a practical application.

  12. 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.

  13. 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.

  14. Quantum dynamics of the avian compass

    NASA Astrophysics Data System (ADS)

    Walters, Zachary B.

    2014-10-01

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

  15. Dynamics of quantum turbulence of different spectra.

    PubMed

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

    2014-03-25

    Turbulence in a superfluid in the zero-temperature limit consists of a dynamic tangle of quantized vortex filaments. Different types of turbulence are possible depending on the level of correlations in the orientation of vortex lines. We provide an overview of turbulence in superfluid (4)He with a particular focus on recent experiments probing the decay of turbulence in the zero-temperature regime below 0.5 K. We describe extensive measurements of the vortex line density during the free decay of different types of turbulence: ultraquantum and quasiclassical turbulence in both stationary and rotating containers. The observed decays and the effective dissipation as a function of temperature are compared with theoretical models and numerical simulations.

  16. 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

  17. Quantum Dynamics of Ultracold Bose Polarons.

    PubMed

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

    2016-09-01

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

  18. Quantum Dynamics of Ultracold Bose Polarons

    NASA Astrophysics Data System (ADS)

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

    2016-09-01

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

  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. Spinon dynamics in quantum integrable antiferromagnets

    NASA Astrophysics Data System (ADS)

    Vlijm, R.; Caux, J.-S.

    2016-05-01

    The excitations of the Heisenberg antiferromagnetic spin chain in zero field are known as spinons. As pairwise-created fractionalized excitations, spinons are important in the understanding of inelastic neutron scattering experiments in (quasi-)one-dimensional materials. In the present paper, we consider the real space-time dynamics of spinons originating from a local spin flip on the antiferromagnetic ground state of the (an)isotropic Heisenberg spin-1/2 model and the Babujan-Takhtajan spin-1 model. By utilizing algebraic Bethe ansatz methods at finite system size to compute the expectation value of the local magnetization and spin-spin correlations, spinons are visualized as propagating domain walls in the antiferromagnetic spin ordering with anisotropy dependent behavior. The spin-spin correlation after the spin flip displays a light cone, satisfying the Lieb-Robinson bound for the propagation of correlations at the spinon velocity.

  1. Trading drift and fluctuations in entropic dynamics: quantum dynamics as an emergent universality class

    NASA Astrophysics Data System (ADS)

    Bartolomeo, Daniel; Caticha, Ariel

    2016-03-01

    Entropic Dynamics (ED) is a framework that allows the formulation of dynamical theories as an application of entropic methods of inference. In the generic application of ED to derive the Schrödinger equation for N particles the dynamics is a non-dissipative diffusion in which the system follows a “Brownian” trajectory with fluctuations superposed on a smooth drift. We show that there is a family of ED models that differ at the “microscopic” or sub-quantum level in that one can enhance or suppress the fluctuations relative to the drift. Nevertheless, members of this family belong to the same universality class in that they all lead to the same emergent Schrödinger behavior at the “macroscopic” or quantum level. The model in which fluctuations are totally suppressed is of particular interest: the system evolves along the smooth lines of probability flow. Thus ED includes the Bohmian or causal form of quantum mechanics as a special limiting case. We briefly explore a different universality class - a nondissipative dynamics with microscopic fluctuations but no quantum potential. The Bohmian limit of these hybrid models is equivalent to classical mechanics. Finally we show that the Heisenberg uncertainty relation is unaffected either by enhancing or suppressing microscopic fluctuations or by switching off the quantum potential.

  2. Quantum dynamics of hydrogen atoms on graphene. I. System-bath modeling

    SciTech Connect

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

    2015-09-28

    An accurate system-bath model to investigate the quantum dynamics of hydrogen atoms chemisorbed on graphene is presented. The system comprises a hydrogen atom and the carbon atom from graphene that forms the covalent bond, and it is described by a previously developed 4D potential energy surface based on density functional theory ab initio data. The bath describes the rest of the carbon lattice and is obtained from an empirical force field through inversion of a classical equilibrium correlation function describing the hydrogen motion. By construction, model building easily accommodates improvements coming from the use of higher level electronic structure theory for the system. Further, it is well suited to a determination of the system-environment coupling by means of ab initio molecular dynamics. This paper details the system-bath modeling and shows its application to the quantum dynamics of vibrational relaxation of a chemisorbed hydrogen atom, which is here investigated at T = 0 K with the help of the multi-configuration time-dependent Hartree method. Paper II deals with the sticking dynamics.

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

    PubMed

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

    2013-01-01

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

  4. A new sensor system for accurate and precise determination of sediment dynamics and position.

    NASA Astrophysics Data System (ADS)

    Maniatis, Georgios; Hoey, Trevor; Sventek, Joseph; Hodge, Rebecca

    2014-05-01

    Sediment transport processes control many significant geomorphological changes. Consequently, sediment transport dynamics are studied across a wide range of scales leading to application of a variety of conceptually different mathematical descriptions (models) and data acquisition techniques (sensing). For river sediment transport processes both Eulerian and Lagrangian formulations are used. Data are gathered using a very wide range of sensing techniques that are not always compatible with the conceptual formulation applied. We are concerned with small to medium sediment grain-scale motion in gravel-bed rivers, and other coarse-grained environments, and: a) are developing a customised environmental sensor capable of providing coherent data that reliably record the motion; and, b) provide a mathematical framework in which these data can be analysed and interpreted, this being compatible with current stochastic approaches to sediment transport theory. Here we present results from three different aspects of the above developmental process. Firstly, we present a requirement analysis for the sensor based on the state of the art of the existing technologies. We focus on the factors that enhance data coherence and representativeness, extending the common practice for optimization which is based exclusively on electronics/computing related criteria. This analysis leads to formalization of a method that permits accurate control on the physical properties of the sensor using contemporary rapid prototyping techniques [Maniatis et al. 2013]. Secondly the first results are presented from a series of entrainment experiments in a 5 x 0.8 m flume in which a prototype sensor was deployed to monitor entrainment dynamics under increasing flow conditions (0.037 m3.s-1). The sensor was enclosed in an idealized spherical case (111 mm diameter) and placed on a constructed bed of hemispheres of the same diameter. We measured 3-axial inertial acceleration (as a measure of flow stress

  5. 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.

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

    PubMed

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

    2014-04-14

    We carried out six-dimensional quantum dynamics calculations for the dissociative adsorption of deuterium chloride (DCl) on Au(111) surface using the initial state-selected time-dependent wave packet approach. The four-dimensional dissociation probabilities are also obtained with the center of mass of DCl fixed at various sites. These calculations were all performed based on an accurate potential energy surface recently constructed by neural network fitting to density function theory energy points. The origin of the extremely small dissociation probability for DCl/HCl (v = 0, j = 0) fixed at the top site compared to other fixed sites is elucidated in this study. The influence of vibrational excitation and rotational orientation of DCl on the reactivity was investigated by calculating six-dimensional dissociation probabilities. The vibrational excitation of DCl enhances the reactivity substantially and the helicopter orientation yields higher dissociation probability than the cartwheel orientation. The site-averaged dissociation probability over 25 fixed sites obtained from four-dimensional quantum dynamics calculations can accurately reproduce the six-dimensional dissociation probability.

  7. Communication: Rate coefficients of the H + CH4 → H2 + CH3 reaction from ring polymer molecular dynamics on a highly accurate potential energy surface.

    PubMed

    Meng, Qingyong; Chen, Jun; Zhang, Dong H

    2015-09-14

    The ring polymer molecular dynamics (RPMD) calculations are performed to calculate rate constants for the title reaction on the recently constructed potential energy surface based on permutation invariant polynomial (PIP) neural-network (NN) fitting [J. Li et al., J. Chem. Phys. 142, 204302 (2015)]. By inspecting convergence, 16 beads are used in computing free-energy barriers at 300 K ≤ T ≤ 1000 K, while different numbers of beads are used for transmission coefficients. The present RPMD rates are in excellent agreement with quantum rates computed on the same potential energy surface, as well as with the experimental measurements, demonstrating further that the RPMD is capable of producing accurate rates for polyatomic chemical reactions even at rather low temperatures.

  8. Communication: Rate coefficients of the H + CH4 → H2 + CH3 reaction from ring polymer molecular dynamics on a highly accurate potential energy surface

    NASA Astrophysics Data System (ADS)

    Meng, Qingyong; Chen, Jun; Zhang, Dong H.

    2015-09-01

    The ring polymer molecular dynamics (RPMD) calculations are performed to calculate rate constants for the title reaction on the recently constructed potential energy surface based on permutation invariant polynomial (PIP) neural-network (NN) fitting [J. Li et al., J. Chem. Phys. 142, 204302 (2015)]. By inspecting convergence, 16 beads are used in computing free-energy barriers at 300 K ≤ T ≤ 1000 K, while different numbers of beads are used for transmission coefficients. The present RPMD rates are in excellent agreement with quantum rates computed on the same potential energy surface, as well as with the experimental measurements, demonstrating further that the RPMD is capable of producing accurate rates for polyatomic chemical reactions even at rather low temperatures.

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

    NASA Astrophysics Data System (ADS)

    Christov, Ivan P.

    2016-08-01

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

  10. 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).

  11. 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

  12. 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.

  13. An investigation of algebraic quantum dynamics for mesoscopic coupled electric circuits with mutual inductance

    NASA Astrophysics Data System (ADS)

    Pahlavani, H.; Kolur, E. Rahmanpour

    2016-08-01

    Based on the electrical charge discreteness, the Hamiltonian operator for the mutual inductance coupled quantum mesoscopic LC circuits has been found. The persistent current on two driven coupled mesoscopic electric pure L circuits (two quantum loops) has been obtained by using algebraic quantum dynamic approach. The influence of the mutual inductance on energy spectrum and quantum fluctuations of the charge and current for two coupled quantum electric mesoscopic LC circuits have been investigated.

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

    PubMed

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

    2007-05-28

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

  15. Controllable quantum dynamics of inhomogeneous nitrogen-vacancy center ensembles coupled to superconducting resonators

    NASA Astrophysics Data System (ADS)

    Song, Wan-Lu; Yang, Wan-Li; Yin, Zhang-Qi; Chen, Chang-Yong; Feng, Mang

    2016-09-01

    We explore controllable quantum dynamics of a hybrid system, which consists of an array of mutually coupled superconducting resonators (SRs) with each containing a nitrogen-vacancy center spin ensemble (NVE) in the presence of inhomogeneous broadening. We focus on a three-site model, which compared with the two-site case, shows more complicated and richer dynamical behavior, and displays a series of damped oscillations under various experimental situations, reflecting the intricate balance and competition between the NVE-SR collective coupling and the adjacent-site photon hopping. Particularly, we find that the inhomogeneous broadening of the spin ensemble can suppress the population transfer between the SR and the local NVE. In this context, although the inhomogeneous broadening of the spin ensemble diminishes entanglement among the NVEs, optimal entanglement, characterized by averaging the lower bound of concurrence, could be achieved through accurately adjusting the tunable parameters.

  16. Controllable quantum dynamics of inhomogeneous nitrogen-vacancy center ensembles coupled to superconducting resonators

    PubMed Central

    Song, Wan-lu; Yang, Wan-li; Yin, Zhang-qi; Chen, Chang-yong; Feng, Mang

    2016-01-01

    We explore controllable quantum dynamics of a hybrid system, which consists of an array of mutually coupled superconducting resonators (SRs) with each containing a nitrogen-vacancy center spin ensemble (NVE) in the presence of inhomogeneous broadening. We focus on a three-site model, which compared with the two-site case, shows more complicated and richer dynamical behavior, and displays a series of damped oscillations under various experimental situations, reflecting the intricate balance and competition between the NVE-SR collective coupling and the adjacent-site photon hopping. Particularly, we find that the inhomogeneous broadening of the spin ensemble can suppress the population transfer between the SR and the local NVE. In this context, although the inhomogeneous broadening of the spin ensemble diminishes entanglement among the NVEs, optimal entanglement, characterized by averaging the lower bound of concurrence, could be achieved through accurately adjusting the tunable parameters. PMID:27627994

  17. Controllable quantum dynamics of inhomogeneous nitrogen-vacancy center ensembles coupled to superconducting resonators.

    PubMed

    Song, Wan-Lu; Yang, Wan-Li; Yin, Zhang-Qi; Chen, Chang-Yong; Feng, Mang

    2016-01-01

    We explore controllable quantum dynamics of a hybrid system, which consists of an array of mutually coupled superconducting resonators (SRs) with each containing a nitrogen-vacancy center spin ensemble (NVE) in the presence of inhomogeneous broadening. We focus on a three-site model, which compared with the two-site case, shows more complicated and richer dynamical behavior, and displays a series of damped oscillations under various experimental situations, reflecting the intricate balance and competition between the NVE-SR collective coupling and the adjacent-site photon hopping. Particularly, we find that the inhomogeneous broadening of the spin ensemble can suppress the population transfer between the SR and the local NVE. In this context, although the inhomogeneous broadening of the spin ensemble diminishes entanglement among the NVEs, optimal entanglement, characterized by averaging the lower bound of concurrence, could be achieved through accurately adjusting the tunable parameters. PMID:27627994

  18. Effect of carrier dynamics and temperature on two-state lasing in semiconductor quantum dot lasers

    SciTech Connect

    Korenev, V. V. Savelyev, A. V.; Zhukov, A. E.; Omelchenko, A. V.; Maximov, M. V.

    2013-10-15

    It is analytically shown that the both the charge carrier dynamics in quantum dots and their capture into the quantum dots from the matrix material have a significant effect on two-state lasing phenomenon in quantum dot lasers. In particular, the consideration of desynchronization in electron and hole capture into quantum dots allows one to describe the quenching of ground-state lasing observed at high injection currents both qualitatevely and quantitatively. At the same time, an analysis of the charge carrier dynamics in a single quantum dot allowed us to describe the temperature dependences of the emission power via the ground- and excited-state optical transitions of quantum dots.

  19. 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.

  20. Towards a Theory of Metastability in Open Quantum Dynamics.

    PubMed

    Macieszczak, Katarzyna; Guţă, Mădălin; Lesanovsky, Igor; Garrahan, Juan P

    2016-06-17

    By generalizing concepts from classical stochastic dynamics, we establish the basis for a theory of metastability in Markovian open quantum systems. Partial relaxation into long-lived metastable states-distinct from the asymptotic stationary state-is a manifestation of a separation of time scales due to a splitting in the spectrum of the generator of the dynamics. We show here how to exploit this spectral structure to obtain a low dimensional approximation to the dynamics in terms of motion in a manifold of metastable states constructed from the low-lying eigenmatrices of the generator. We argue that the metastable manifold is in general composed of disjoint states, noiseless subsystems, and decoherence-free subspaces.

  1. 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.

  2. Understanding quantum measurement from the solution of dynamical models

    NASA Astrophysics Data System (ADS)

    Allahverdyan, Armen E.; Balian, Roger; Nieuwenhuizen, Theo M.

    2013-04-01

    The quantum measurement problem, to wit, understanding why a unique outcome is obtained in each individual experiment, is currently tackled by solving models. After an introduction we review the many dynamical models proposed over the years for elucidating quantum measurements. The approaches range from standard quantum theory, relying for instance on quantum statistical mechanics or on decoherence, to quantum-classical methods, to consistent histories and to modifications of the theory. Next, a flexible and rather realistic quantum model is introduced, describing the measurement of the z-component of a spin through interaction with a magnetic memory simulated by a Curie-Weiss magnet, including N≫1 spins weakly coupled to a phonon bath. Initially prepared in a metastable paramagnetic state, it may transit to its up or down ferromagnetic state, triggered by its coupling with the tested spin, so that its magnetization acts as a pointer. A detailed solution of the dynamical equations is worked out, exhibiting several time scales. Conditions on the parameters of the model are found, which ensure that the process satisfies all the features of ideal measurements. Various imperfections of the measurement are discussed, as well as attempts of incompatible measurements. The first steps consist in the solution of the Hamiltonian dynamics for the spin-apparatus density matrix Dˆ(t). Its off-diagonal blocks in a basis selected by the spin-pointer coupling, rapidly decay owing to the many degrees of freedom of the pointer. Recurrences are ruled out either by some randomness of that coupling, or by the interaction with the bath. On a longer time scale, the trend towards equilibrium of the magnet produces a final state Dˆ(t) that involves correlations between the system and the indications of the pointer, thus ensuring registration. Although Dˆ(t) has the form expected for ideal measurements, it only describes a large set of runs. Individual runs are approached by analyzing

  3. 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.

  4. 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.

  5. Quantum dynamics as an analog of conditional probability

    SciTech Connect

    Leifer, M. S.

    2006-10-15

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

  6. 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.

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

    NASA Astrophysics Data System (ADS)

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

    2016-09-01

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

  8. Dynamical gauge effects in an open quantum network

    NASA Astrophysics Data System (ADS)

    Zhao, Jianshi; Price, Craig; Liu, Qi; Gemelke, Nathan

    2016-05-01

    We describe new experimental techniques for simulation of high-energy field theories based on an analogy between open thermodynamic systems and effective dynamical gauge-fields following SU(2) × U(1) Yang-Mills models. By coupling near-resonant laser-modes to atoms moving in a disordered optical environment, we create an open system which exhibits a non-equilibrium phase transition between two steady-state behaviors, exhibiting scale-invariant behavior near the transition. By measuring transport of atoms through the disordered network, we observe two distinct scaling behaviors, corresponding to the classical and quantum limits for the dynamical gauge field. This behavior is loosely analogous to dynamical gauge effects in quantum chromodynamics, and can mapped onto generalized open problems in theoretical understanding of quantized non-Abelian gauge theories. Additional, the scaling behavior can be understood from the geometric structure of the gauge potential and linked to the measure of information in the local disordered potential, reflecting an underlying holographic principle. We acknowledge support from NSF Award No.1068570, and the Charles E. Kaufman Foundation.

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

    PubMed

    Bäck, Andreas; Marković, Nikola

    2005-04-01

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

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

    NASA Astrophysics Data System (ADS)

    Viola, Lorenza; Tannor, David

    2011-08-01

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

  11. Noninertial effects on the quantum dynamics of scalar bosons

    NASA Astrophysics Data System (ADS)

    Castro, Luis B.

    2016-02-01

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

  12. Pseudospectral sampling of Gaussian basis sets as a new avenue to high-dimensional quantum dynamics

    NASA Astrophysics Data System (ADS)

    Heaps, Charles

    This thesis presents a novel approach to modeling quantum molecular dynamics (QMD). Theoretical approaches to QMD are essential to understanding and predicting chemical reactivity and spectroscopy. We implement a method based on a trajectory-guided basis set. In this case, the nuclei are propagated in time using classical mechanics. Each nuclear configuration corresponds to a basis function in the quantum mechanical expansion. Using the time-dependent configurations as a basis set, we are able to evolve in time using relatively little information at each time step. We use a basis set of moving frozen (time-independent width) Gaussian functions that are well-known to provide a simple and efficient basis set for nuclear dynamics. We introduce a new perspective to trajectory-guided Gaussian basis sets based on existing numerical methods. The distinction is based on the Galerkin and collocation methods. In the former, the basis set is tested using basis functions, projecting the solution onto the functional space of the problem and requiring integration over all space. In the collocation method, the Dirac delta function tests the basis set, projecting the solution onto discrete points in space. This effectively reduces the integral evaluation to function evaluation, a fundamental characteristic of pseudospectral methods. We adopt this idea for independent trajectory-guided Gaussian basis functions. We investigate a series of anharmonic vibrational models describing dynamics in up to six dimensions. The pseudospectral sampling is found to be as accurate as full integral evaluation, while the former method is fully general and integration is only possible on very particular model potential energy surfaces. Nonadiabatic dynamics are also investigated in models of photodissociation and collinear triatomic vibronic coupling. Using Ehrenfest trajectories to guide the basis set on multiple surfaces, we observe convergence to exact results using hundreds of basis functions

  13. Efficient Use of an Adapting Database of Ab Initio Calculations To Generate Accurate Newtonian Dynamics.

    PubMed

    Shaughnessy, M C; Jones, R E

    2016-02-01

    We develop and demonstrate a method to efficiently use density functional calculations to drive classical dynamics of complex atomic and molecular systems. The method has the potential to scale to systems and time scales unreachable with current ab initio molecular dynamics schemes. It relies on an adapting dataset of independently computed Hellmann-Feynman forces for atomic configurations endowed with a distance metric. The metric on configurations enables fast database lookup and robust interpolation of the stored forces. We discuss mechanisms for the database to adapt to the needs of the evolving dynamics, while maintaining accuracy, and other extensions of the basic algorithm.

  14. Efficient Use of an Adapting Database of Ab Initio Calculations To Generate Accurate Newtonian Dynamics.

    PubMed

    Shaughnessy, M C; Jones, R E

    2016-02-01

    We develop and demonstrate a method to efficiently use density functional calculations to drive classical dynamics of complex atomic and molecular systems. The method has the potential to scale to systems and time scales unreachable with current ab initio molecular dynamics schemes. It relies on an adapting dataset of independently computed Hellmann-Feynman forces for atomic configurations endowed with a distance metric. The metric on configurations enables fast database lookup and robust interpolation of the stored forces. We discuss mechanisms for the database to adapt to the needs of the evolving dynamics, while maintaining accuracy, and other extensions of the basic algorithm. PMID:26669825

  15. The accurate calculation of the band gap of liquid water by means of GW corrections applied to plane-wave density functional theory molecular dynamics simulations.

    PubMed

    Fang, Changming; Li, Wun-Fan; Koster, Rik S; Klimeš, Jiří; van Blaaderen, Alfons; van Huis, Marijn A

    2015-01-01

    Knowledge about the intrinsic electronic properties of water is imperative for understanding the behaviour of aqueous solutions that are used throughout biology, chemistry, physics, and industry. The calculation of the electronic band gap of liquids is challenging, because the most accurate ab initio approaches can be applied only to small numbers of atoms, while large numbers of atoms are required for having configurations that are representative of a liquid. Here we show that a high-accuracy value for the electronic band gap of water can be obtained by combining beyond-DFT methods and statistical time-averaging. Liquid water is simulated at 300 K using a plane-wave density functional theory molecular dynamics (PW-DFT-MD) simulation and a van der Waals density functional (optB88-vdW). After applying a self-consistent GW correction the band gap of liquid water at 300 K is calculated as 7.3 eV, in good agreement with recent experimental observations in the literature (6.9 eV). For simulations of phase transformations and chemical reactions in water or aqueous solutions whereby an accurate description of the electronic structure is required, we suggest to use these advanced GW corrections in combination with the statistical analysis of quantum mechanical MD simulations.

  16. Dynamical Lamb effect versus dissipation in superconducting quantum circuits

    NASA Astrophysics Data System (ADS)

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

    2016-06-01

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

  17. Non-equilibrium dynamics in AMO quantum simulators

    NASA Astrophysics Data System (ADS)

    Daley, Andrew

    2016-05-01

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

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

    NASA Astrophysics Data System (ADS)

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

    2016-04-01

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

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

    SciTech Connect

    Marchewka, Avi; Granot, Er’el

    2015-04-15

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

  20. 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.

  1. Impact of topology in causal dynamical triangulations quantum gravity

    NASA Astrophysics Data System (ADS)

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

    2016-08-01

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

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

    NASA Astrophysics Data System (ADS)

    Nishimura, T.; Maruyama, T.

    2010-05-01

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

  3. On the fundamental role of dynamics in quantum physics

    NASA Astrophysics Data System (ADS)

    Hofmann, Holger F.

    2016-05-01

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

  4. 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.

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

    NASA Astrophysics Data System (ADS)

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

    2015-03-01

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

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

    NASA Astrophysics Data System (ADS)

    Berrada, K.

    2016-08-01

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

  7. 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.

  8. Quantum chemical approach for condensed-phase thermochemistry (III): Accurate evaluation of proton hydration energy and standard hydrogen electrode potential

    NASA Astrophysics Data System (ADS)

    Ishikawa, Atsushi; Nakai, Hiromi

    2016-04-01

    Gibbs free energy of hydration of a proton and standard hydrogen electrode potential were evaluated using high-level quantum chemical calculations. The solvent effect was included using the cluster-continuum model, which treated short-range effects by quantum chemical calculations of proton-water complexes, and the long-range effects by a conductor-like polarizable continuum model. The harmonic solvation model (HSM) was employed to estimate enthalpy and entropy contributions due to nuclear motions of the clusters by including the cavity-cluster interactions. Compared to the commonly used ideal gas model, HSM treatment significantly improved the contribution of entropy, showing a systematic convergence toward the experimental data.

  9. Conformations of 1,2-dimethoxypropane and 5-methoxy-1,3-dioxane: are ab initio quantum chemistry predictions accurate?

    NASA Astrophysics Data System (ADS)

    Smith, Grant D.; Jaffe, Richard L.; Yoon, Do. Y.

    1998-06-01

    High-level ab initio quantum chemistry calculations are shown to predict conformer populations of 1,2-dimethoxypropane and 5-methoxy-1,3-dioxane that are consistent with gas-phase NMR vicinal coupling constant measurements. The conformational energies of the cyclic ether 5-methoxy-1,3-dioxane are found to be consistent with those predicted by a rotational isomeric state (RIS) model based upon the acyclic analog 1,2-dimethoxypropane. The quantum chemistry and RIS calculations indicate the presence of strong attractive 1,5 C(H 3)⋯O electrostatic interactions in these molecules, similar to those found in 1,2-dimethoxyethane.

  10. Femtosecond quantum fluid dynamics of helium atom under an intense laser field

    SciTech Connect

    Dey, B.K.; Deb, B.M. |

    1998-10-05

    A comprehensive, nonperturbative, time-dependent quantum mechanical (TDQM) approach is proposed for studying the dynamics of a helium atom under an intense, ultrashort (femtoseconds) laser pulse. The method combines quantum fluid dynamics (QFD) and density functional theory. It solves a single generalized nonlinear Schroedinger equation of motion (EOM), involving time and three space variables, which is obtained from two QFD equations, namely, a continuity equation and an Euler-type equation. A highly accurate finite difference scheme along with a stability analysis is presented for numerically solving the EOM. Starting from the ground-state Hartree-Fock density for He at t = 0, the EOM yields the time-dependent (TD) electron density, effective potential surface, difference density, difference effective potential, ground-state probability, {l_angle}r{r_angle}, magnetic susceptibility, polarizability, flux, etc. By a Fourier transformation of the TD dipole moment along the linearly polarized-field direction, the power and rate spectra for photoemission are calculated. eleven mechanistic routes for photoemission are identified, which include high harmonic generation as well as many other spectral transitions involving ionized, singly excited, doubly excited (autoionizing), and continuum He states, based on the evolution of the system up to a particular time. Intimate connections between photoionization and photoemission are clearly observed through computer visualizations. Apart from being consistent with current experimental and theoretical results, the present results offer certain predictions on spectral transitions which are open to experimental verification.

  11. Efficient prediction of terahertz quantum cascade laser dynamics from steady-state simulations

    SciTech Connect

    Agnew, G.; Lim, Y. L.; Nikolić, M.; Rakić, A. D.; Grier, A.; Valavanis, A.; Cooper, J.; Dean, P.; Khanna, S. P.; Lachab, M.; Linfield, E. H.; Davies, A. G.; Ikonić, Z.; Indjin, D.; Taimre, T.; Harrison, P.

    2015-04-20

    Terahertz-frequency quantum cascade lasers (THz QCLs) based on bound-to-continuum active regions are difficult to model owing to their large number of quantum states. We present a computationally efficient reduced rate equation (RE) model that reproduces the experimentally observed variation of THz power with respect to drive current and heat-sink temperature. We also present dynamic (time-domain) simulations under a range of drive currents and predict an increase in modulation bandwidth as the current approaches the peak of the light–current curve, as observed experimentally in mid-infrared QCLs. We account for temperature and bias dependence of the carrier lifetimes, gain, and injection efficiency, calculated from a full rate equation model. The temperature dependence of the simulated threshold current, emitted power, and cut-off current are thus all reproduced accurately with only one fitting parameter, the interface roughness, in the full REs. We propose that the model could therefore be used for rapid dynamical simulation of QCL designs.

  12. 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

  13. 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

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

    PubMed

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

    2010-08-31

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

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

    SciTech Connect

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

    2014-07-15

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

  16. Describing and compensating gas transport dynamics for accurate instantaneous emission measurement

    NASA Astrophysics Data System (ADS)

    Weilenmann, Martin; Soltic, Patrik; Ajtay, Delia

    Instantaneous emission measurements on chassis dynamometers and engine test benches are becoming increasingly usual for car-makers and for environmental emission factor measurement and calculation, since much more information about the formation conditions can be extracted than from the regulated bag measurements (integral values). The common exhaust gas analysers for the "regulated pollutants" (carbon monoxide, total hydrocarbons, nitrogen oxide, carbon dioxide) allow measurement at a rate of one to ten samples per second. This gives the impression of having after-the-catalyst emission information with that chronological precision. It has been shown in recent years, however, that beside the reaction time of the analysers, the dynamics of gas transport in both the exhaust system of the car and the measurement system last significantly longer than 1 s. This paper focuses on the compensation of all these dynamics convoluting the emission signals. Most analysers show linear and time-invariant reaction dynamics. Transport dynamics can basically be split into two phenomena: a pure time delay accounting for the transport of the gas downstream and a dynamic signal deformation since the gas is mixed by turbulence along the way. This causes emission peaks to occur which are smaller in height and longer in time at the sensors than they are after the catalyst. These dynamics can be modelled using differential equations. Both mixing dynamics and time delay are constant for modelling a raw gas analyser system, since the flow in that system is constant. In the exhaust system of the car, however, the parameters depend on the exhaust volume flow. For gasoline cars, the variation in overall transport time may be more than 6 s. It is shown in this paper how all these processes can be described by invertible mathematical models with the focus on the more complex case of the car's exhaust system. Inversion means that the sharp emission signal at the catalyst out location can be

  17. 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.

  18. Statistically accurate low-order models for uncertainty quantification in turbulent dynamical systems

    PubMed Central

    Sapsis, Themistoklis P.; Majda, Andrew J.

    2013-01-01

    A framework for low-order predictive statistical modeling and uncertainty quantification in turbulent dynamical systems is developed here. These reduced-order, modified quasilinear Gaussian (ROMQG) algorithms apply to turbulent dynamical systems in which there is significant linear instability or linear nonnormal dynamics in the unperturbed system and energy-conserving nonlinear interactions that transfer energy from the unstable modes to the stable modes where dissipation occurs, resulting in a statistical steady state; such turbulent dynamical systems are ubiquitous in geophysical and engineering turbulence. The ROMQG method involves constructing a low-order, nonlinear, dynamical system for the mean and covariance statistics in the reduced subspace that has the unperturbed statistics as a stable fixed point and optimally incorporates the indirect effect of non-Gaussian third-order statistics for the unperturbed system in a systematic calibration stage. This calibration procedure is achieved through information involving only the mean and covariance statistics for the unperturbed equilibrium. The performance of the ROMQG algorithm is assessed on two stringent test cases: the 40-mode Lorenz 96 model mimicking midlatitude atmospheric turbulence and two-layer baroclinic models for high-latitude ocean turbulence with over 125,000 degrees of freedom. In the Lorenz 96 model, the ROMQG algorithm with just a single mode captures the transient response to random or deterministic forcing. For the baroclinic ocean turbulence models, the inexpensive ROMQG algorithm with 252 modes, less than 0.2% of the total, captures the nonlinear response of the energy, the heat flux, and even the one-dimensional energy and heat flux spectra. PMID:23918398

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

    SciTech Connect

    Evangelou, Sofia; Yannopapas, Vassilios; Paspalakis, Emmanuel

    2011-05-15

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

  20. 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.

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

    PubMed

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

    2013-11-14

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

  2. Controlling pathway dynamics of a four-level quantum system with pulse shaping

    NASA Astrophysics Data System (ADS)

    Cao, Dewen; Yang, Ling; Wang, Yaoxiong; Shuang, Feng; Gao, Fang

    2016-07-01

    The dynamics of two two-photon absorption (TPA) pathways in a four-level quantum system driven by a laser pulse is investigated in this work. An analytical solution for pulse shaping is proposed to be globally optimal for constructive interference between the two pathways, and accurate spectral boundaries for phase modulation are obtained. The TPA rate can be enhanced by a factor of 8.33 with the optimal pulse instead of the transform limited pulse (TL pulse). Simple control strategies modulating both amplitudes and phases are also designed to increase the TPA amplitude along one pathway while decreasing that along the other simultaneously. The strategies are intuitive and the two pathway amplitudes can differ by two orders of magnitude.

  3. 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.

  4. Ab initio molecular dynamics with nuclear quantum effects at classical cost: Ring polymer contraction for density functional theory.

    PubMed

    Marsalek, Ondrej; Markland, Thomas E

    2016-02-01

    Path integral molecular dynamics simulations, combined with an ab initio evaluation of interactions using electronic structure theory, incorporate the quantum mechanical nature of both the electrons and nuclei, which are essential to accurately describe systems containing light nuclei. However, path integral simulations have traditionally required a computational cost around two orders of magnitude greater than treating the nuclei classically, making them prohibitively costly for most applications. Here we show that the cost of path integral simulations can be dramatically reduced by extending our ring polymer contraction approach to ab initio molecular dynamics simulations. By using density functional tight binding as a reference system, we show that our ring polymer contraction scheme gives rapid and systematic convergence to the full path integral density functional theory result. We demonstrate the efficiency of this approach in ab initio simulations of liquid water and the reactive protonated and deprotonated water dimer systems. We find that the vast majority of the nuclear quantum effects are accurately captured using contraction to just the ring polymer centroid, which requires the same number of density functional theory calculations as a classical simulation. Combined with a multiple time step scheme using the same reference system, which allows the time step to be increased, this approach is as fast as a typical classical ab initio molecular dynamics simulation and 35× faster than a full path integral calculation, while still exactly including the quantum sampling of nuclei. This development thus offers a route to routinely include nuclear quantum effects in ab initio molecular dynamics simulations at negligible computational cost.

  5. Ab initio molecular dynamics with nuclear quantum effects at classical cost: Ring polymer contraction for density functional theory.

    PubMed

    Marsalek, Ondrej; Markland, Thomas E

    2016-02-01

    Path integral molecular dynamics simulations, combined with an ab initio evaluation of interactions using electronic structure theory, incorporate the quantum mechanical nature of both the electrons and nuclei, which are essential to accurately describe systems containing light nuclei. However, path integral simulations have traditionally required a computational cost around two orders of magnitude greater than treating the nuclei classically, making them prohibitively costly for most applications. Here we show that the cost of path integral simulations can be dramatically reduced by extending our ring polymer contraction approach to ab initio molecular dynamics simulations. By using density functional tight binding as a reference system, we show that our ring polymer contraction scheme gives rapid and systematic convergence to the full path integral density functional theory result. We demonstrate the efficiency of this approach in ab initio simulations of liquid water and the reactive protonated and deprotonated water dimer systems. We find that the vast majority of the nuclear quantum effects are accurately captured using contraction to just the ring polymer centroid, which requires the same number of density functional theory calculations as a classical simulation. Combined with a multiple time step scheme using the same reference system, which allows the time step to be increased, this approach is as fast as a typical classical ab initio molecular dynamics simulation and 35× faster than a full path integral calculation, while still exactly including the quantum sampling of nuclei. This development thus offers a route to routinely include nuclear quantum effects in ab initio molecular dynamics simulations at negligible computational cost. PMID:26851913

  6. Dynamic saturation in Semiconductor Optical Amplifiers: accurate model, role of carrier density, and slow light.

    PubMed

    Berger, Perrine; Alouini, Mehdi; Bourderionnet, Jérôme; Bretenaker, Fabien; Dolfi, Daniel

    2010-01-18

    We developed an improved model in order to predict the RF behavior and the slow light properties of the SOA valid for any experimental conditions. It takes into account the dynamic saturation of the SOA, which can be fully characterized by a simple measurement, and only relies on material fitting parameters, independent of the optical intensity and the injected current. The present model is validated by showing a good agreement with experiments for small and large modulation indices.

  7. A complete description of tunnelling using direct quantum dynamics simulation: Salicylaldimine proton transfer

    SciTech Connect

    Polyak, Iakov; Allan, Charlotte S. M.; Worth, Graham A.

    2015-08-28

    We demonstrate here conclusively that the variational multiconfiguration Gaussian (vMCG) method converges to the grid based full quantum dynamics multiconfiguration time-dependent Hartree result for a tunnelling problem in many dimensions, using the intramolecular proton transfer in salicylaldimine as a model system. The 13-dimensional model potential energy surface was obtained from Hartree Fock energies with the 6-31G* basis set and the expectation value of the flux operator along the transition mode was used as a benchmark characteristic. As well as showing excellent convergence of the vMCG method on the model surface using a local harmonic approximation and a moderate number of basis functions, we show that the direct dynamics version of the vMCG also performs very well, usually needs the same number of Gaussians to converge, and converges to exact results if those are obtained on an accurately fitted surface. Finally, we make an important observation that the width of the Gaussian basis functions must be chosen very carefully to obtain accurate results with the use of the frozen-width approximation.

  8. 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

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

    NASA Astrophysics Data System (ADS)

    Wu, Yue-Liang

    2015-10-01

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

  10. Quantum dynamics of a crossed cavity EIT system

    NASA Astrophysics Data System (ADS)

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

    2015-05-01

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

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

    NASA Astrophysics Data System (ADS)

    Crater, Horace W.; van Alstine, Peter

    1984-12-01

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

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

    PubMed Central

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

    2006-01-01

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

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

    PubMed

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

    2012-04-13

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

  14. First-principles quantum dynamical theory for the dissociative chemisorption of H2O on rigid Cu(111)

    PubMed Central

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

    2016-01-01

    Despite significant progress made in the past decades, it remains extremely challenging to investigate the dissociative chemisorption dynamics of molecular species on surfaces at a full-dimensional quantum mechanical level, in particular for polyatomic-surface reactions. Here we report, to the best of our knowledge, the first full-dimensional quantum dynamics study for the dissociative chemisorption of H2O on rigid Cu(111) with all the nine molecular degrees of freedom fully coupled, based on an accurate full-dimensional potential energy surface. The full-dimensional quantum mechanical reactivity provides the dynamics features with the highest accuracy, revealing that the excitations in vibrational modes of H2O are more efficacious than increasing the translational energy in promoting the reaction. The enhancement of the excitation in asymmetric stretch is the largest, but that of symmetric stretch becomes comparable at very low energies. The full-dimensional characterization also allows the investigation of the validity of previous reduced-dimensional and approximate dynamical models. PMID:27283908

  15. First-principles quantum dynamical theory for the dissociative chemisorption of H2O on rigid Cu(111).

    PubMed

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

    2016-06-10

    Despite significant progress made in the past decades, it remains extremely challenging to investigate the dissociative chemisorption dynamics of molecular species on surfaces at a full-dimensional quantum mechanical level, in particular for polyatomic-surface reactions. Here we report, to the best of our knowledge, the first full-dimensional quantum dynamics study for the dissociative chemisorption of H2O on rigid Cu(111) with all the nine molecular degrees of freedom fully coupled, based on an accurate full-dimensional potential energy surface. The full-dimensional quantum mechanical reactivity provides the dynamics features with the highest accuracy, revealing that the excitations in vibrational modes of H2O are more efficacious than increasing the translational energy in promoting the reaction. The enhancement of the excitation in asymmetric stretch is the largest, but that of symmetric stretch becomes comparable at very low energies. The full-dimensional characterization also allows the investigation of the validity of previous reduced-dimensional and approximate dynamical models.

  16. A highly accurate dynamic contact angle algorithm for drops on inclined surface based on ellipse-fitting.

    PubMed

    Xu, Z N; Wang, S Y

    2015-02-01

    To improve the accuracy in the calculation of dynamic contact angle for drops on the inclined surface, a significant number of numerical drop profiles on the inclined surface with different inclination angles, drop volumes, and contact angles are generated based on the finite difference method, a least-squares ellipse-fitting algorithm is used to calculate the dynamic contact angle. The influences of the above three factors are systematically investigated. The results reveal that the dynamic contact angle errors, including the errors of the left and right contact angles, evaluated by the ellipse-fitting algorithm tend to increase with inclination angle/drop volume/contact angle. If the drop volume and the solid substrate are fixed, the errors of the left and right contact angles increase with inclination angle. After performing a tremendous amount of computation, the critical dimensionless drop volumes corresponding to the critical contact angle error are obtained. Based on the values of the critical volumes, a highly accurate dynamic contact angle algorithm is proposed and fully validated. Within nearly the whole hydrophobicity range, it can decrease the dynamic contact angle error in the inclined plane method to less than a certain value even for different types of liquids.

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

    SciTech Connect

    Gu, Bing; Garashchuk, Sophya

    2015-12-31

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

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

    PubMed

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

    2015-03-01

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

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

    PubMed

    Thingna, Juzar; Manzano, Daniel; Cao, Jianshu

    2016-01-01

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

  20. Dynamical signatures of molecular symmetries in nonequilibrium quantum transport

    NASA Astrophysics Data System (ADS)

    Thingna, Juzar; Manzano, Daniel; Cao, Jianshu

    2016-06-01

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

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

    NASA Astrophysics Data System (ADS)

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

    2016-02-01

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

  2. Entanglement Dynamics in a Model Tripartite Quantum System

    NASA Astrophysics Data System (ADS)

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

    2016-09-01

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

  3. Classical and quantum particle dynamics in univariate background fields

    NASA Astrophysics Data System (ADS)

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

    2016-09-01

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

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

    SciTech Connect

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

    1994-06-15

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

  5. Dynamical decoupling efficiency versus quantum non-Markovianity

    NASA Astrophysics Data System (ADS)

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

    2015-12-01

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

  6. Dynamical signatures of molecular symmetries in nonequilibrium quantum transport

    PubMed Central

    Thingna, Juzar; Manzano, Daniel; Cao, Jianshu

    2016-01-01

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

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

    PubMed

    Thingna, Juzar; Manzano, Daniel; Cao, Jianshu

    2016-06-17

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

  8. Exact Quantum Dynamics Calculations Using Phase Space Wavelets

    NASA Astrophysics Data System (ADS)

    Halverson, Thomas; Poirier, Bill

    2013-06-01

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

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

    SciTech Connect

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

    2011-05-01

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

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

    SciTech Connect

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

    2009-03-20

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

  11. Quantum Theory as a Critical Regime of Language Dynamics

    NASA Astrophysics Data System (ADS)

    Grinbaum, Alexei

    2015-10-01

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

  12. Accurate and efficient integration for molecular dynamics simulations at constant temperature and pressure.

    PubMed

    Lippert, Ross A; Predescu, Cristian; Ierardi, Douglas J; Mackenzie, Kenneth M; Eastwood, Michael P; Dror, Ron O; Shaw, David E

    2013-10-28

    In molecular dynamics simulations, control over temperature and pressure is typically achieved by augmenting the original system with additional dynamical variables to create a thermostat and a barostat, respectively. These variables generally evolve on timescales much longer than those of particle motion, but typical integrator implementations update the additional variables along with the particle positions and momenta at each time step. We present a framework that replaces the traditional integration procedure with separate barostat, thermostat, and Newtonian particle motion updates, allowing thermostat and barostat updates to be applied infrequently. Such infrequent updates provide a particularly substantial performance advantage for simulations parallelized across many computer processors, because thermostat and barostat updates typically require communication among all processors. Infrequent updates can also improve accuracy by alleviating certain sources of error associated with limited-precision arithmetic. In addition, separating the barostat, thermostat, and particle motion update steps reduces certain truncation errors, bringing the time-average pressure closer to its target value. Finally, this framework, which we have implemented on both general-purpose and special-purpose hardware, reduces software complexity and improves software modularity.

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

    PubMed

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

    2015-01-01

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

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

    PubMed

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

    2015-10-23

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

  15. The quantum dynamics of electronically nonadiabatic chemical reactions

    NASA Astrophysics Data System (ADS)

    Truhlar, Donald G.

    1993-04-01

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

  16. The quantum dynamics of electronically nonadiabatic chemical reactions

    NASA Technical Reports Server (NTRS)

    Truhlar, Donald G.

    1993-01-01

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

  17. A simple and accurate algorithm for path integral molecular dynamics with the Langevin thermostat.

    PubMed

    Liu, Jian; Li, Dezhang; Liu, Xinzijian

    2016-07-14

    We introduce a novel simple algorithm for thermostatting path integral molecular dynamics (PIMD) with the Langevin equation. The staging transformation of path integral beads is employed for demonstration. The optimum friction coefficients for the staging modes in the free particle limit are used for all systems. In comparison to the path integral Langevin equation thermostat, the new algorithm exploits a different order of splitting for the phase space propagator associated to the Langevin equation. While the error analysis is made for both algorithms, they are also employed in the PIMD simulations of three realistic systems (the H2O molecule, liquid para-hydrogen, and liquid water) for comparison. It is shown that the new thermostat increases the time interval of PIMD by a factor of 4-6 or more for achieving the same accuracy. In addition, the supplementary material shows the error analysis made for the algorithms when the normal-mode transformation of path integral beads is used.

  18. A simple and accurate algorithm for path integral molecular dynamics with the Langevin thermostat

    NASA Astrophysics Data System (ADS)

    Liu, Jian; Li, Dezhang; Liu, Xinzijian

    2016-07-01

    We introduce a novel simple algorithm for thermostatting path integral molecular dynamics (PIMD) with the Langevin equation. The staging transformation of path integral beads is employed for demonstration. The optimum friction coefficients for the staging modes in the free particle limit are used for all systems. In comparison to the path integral Langevin equation thermostat, the new algorithm exploits a different order of splitting for the phase space propagator associated to the Langevin equation. While the error analysis is made for both algorithms, they are also employed in the PIMD simulations of three realistic systems (the H2O molecule, liquid para-hydrogen, and liquid water) for comparison. It is shown that the new thermostat increases the time interval of PIMD by a factor of 4-6 or more for achieving the same accuracy. In addition, the supplementary material shows the error analysis made for the algorithms when the normal-mode transformation of path integral beads is used.

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

    NASA Astrophysics Data System (ADS)

    Smith, James Sherwood

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

  20. Time-Accurate Computational Fluid Dynamics Simulation of a Pair of Moving Solid Rocket Boosters

    NASA Technical Reports Server (NTRS)

    Strutzenberg, Louise L.; Williams, Brandon R.

    2011-01-01

    Since the Columbia accident, the threat to the Shuttle launch vehicle from debris during the liftoff timeframe has been assessed by the Liftoff Debris Team at NASA/MSFC. In addition to engineering methods of analysis, CFD-generated flow fields during the liftoff timeframe have been used in conjunction with 3-DOF debris transport methods to predict the motion of liftoff debris. Early models made use of a quasi-steady flow field approximation with the vehicle positioned at a fixed location relative to the ground; however, a moving overset mesh capability has recently been developed for the Loci/CHEM CFD software which enables higher-fidelity simulation of the Shuttle transient plume startup and liftoff environment. The present work details the simulation of the launch pad and mobile launch platform (MLP) with truncated solid rocket boosters (SRBs) moving in a prescribed liftoff trajectory derived from Shuttle flight measurements. Using Loci/CHEM, time-accurate RANS and hybrid RANS/LES simulations were performed for the timeframe T0+0 to T0+3.5 seconds, which consists of SRB startup to a vehicle altitude of approximately 90 feet above the MLP. Analysis of the transient flowfield focuses on the evolution of the SRB plumes in the MLP plume holes and the flame trench, impingement on the flame deflector, and especially impingment on the MLP deck resulting in upward flow which is a transport mechanism for debris. The results show excellent qualitative agreement with the visual record from past Shuttle flights, and comparisons to pressure measurements in the flame trench and on the MLP provide confidence in these simulation capabilities.

  1. Dynamics, Processes and Characterization in Classical and Quantum Optics

    NASA Astrophysics Data System (ADS)

    Gamel, Omar

    We pursue topics in optics that follow three major themes; time averaged dynamics with the associated Effective Hamiltonian theory, quantification and transformation of polarization, and periodicity within quantum circuits. Within the first theme, we develop a technique for finding the dynamical evolution in time of a time averaged density matrix. The result is an equation of evolution that includes an Effective Hamiltonian, as well as decoherence terms that sometimes manifest in a Lindblad-like form. We also apply the theory to examples of the AC Stark Shift and Three-Level Raman Transitions. In the theme of polarization, the most general physical transformation on the polarization state has been represented as an ensemble of Jones matrix transformations, equivalent to a completely positive map on the polarization matrix. This has been directly assumed without proof by most authors. We follow a novel approach to derive this expression from simple physical principles, basic coherence optics and the matrix theory of positive maps. Addressing polarization measurement, we first establish the equivalence of classical polarization and quantum purity, which leads to the identical structure of the Poincare and Bloch spheres. We analyze and compare various measures of polarization / purity for general dimensionality proposed in the literature, with a focus on the three dimensional case. In pursuit of the final theme of periodic quantum circuits, we introduce a procedure that synthesizes the circuit for the simplest periodic function that is one-to-one within a single period, of a given period p. Applying this procedure, we synthesize these circuits for p up to five bits. We conjecture that such a circuit will need at most n Toffoli gates, where p is an n-bit number. Moreover, we apply our circuit synthesis to compiled versions of Shor's algorithm, showing that it can create more efficient circuits than ones previously proposed. We provide some new compiled circuits for

  2. Non-Markovian dynamics of open quantum systems

    NASA Astrophysics Data System (ADS)

    Fleming, Chris H.

    An open quantum system is a quantum system that interacts with some environment whose degrees of freedom have been coarse grained away. This model describes non-equilibrium processes more general than scattering-matrix formulations. Furthermore, the microscopically-derived environment provides a model of noise, dissipation and decoherence far more general than Markovian (white noise) models. The latter are fully characterized by Lindblad equations and can be motivated phenomenologically. Non-Markovian processes consistently account for backreaction with the environment and can incorporate effects such as finite temperature and spatial correlations. We consider linear systems with bilinear coupling to the environment, or quantum Brownian motion, and nonlinear systems with weak coupling to the environment. For linear systems we provide exact solutions with analytical results for a variety of spectral densities. Furthermore, we point out an important mathematical subtlety which led to incorrect master-equation coefficients in earlier derivations, given nonlocal dissipation. For nonlinear systems we provide perturbative solutions by translating the formalism of canonical perturbation theory into the context of master equations. It is shown that unavoidable degeneracy causes an unfortunate reduction in accuracy between perturbative master equations and their solutions. We also extend the famous theorem of Lindblad, Gorini, Kossakowski and Sudarshan on completely positivity to non-Markovian master equations. Our application is primarily to model atoms interacting via a common electromagnetic field. The electromagnetic field contains correlations in both space and time, which are related to its relativistic (photon-mediated) nature. As such, atoms residing in the same field experience different environmental effects depending upon their relative position and orientation. Our more accurate solutions were necessary to assess sudden death of entanglement at zero temperature

  3. Theory of bi-molecular association dynamics in 2D for accurate model and experimental parameterization of binding rates

    NASA Astrophysics Data System (ADS)

    Yogurtcu, Osman N.; Johnson, Margaret E.

    2015-08-01

    The dynamics of association between diffusing and reacting molecular species are routinely quantified using simple rate-equation kinetics that assume both well-mixed concentrations of species and a single rate constant for parameterizing the binding rate. In two-dimensions (2D), however, even when systems are well-mixed, the assumption of a single characteristic rate constant for describing association is not generally accurate, due to the properties of diffusional searching in dimensions d ≤ 2. Establishing rigorous bounds for discriminating between 2D reactive systems that will be accurately described by rate equations with a single rate constant, and those that will not, is critical for both modeling and experimentally parameterizing binding reactions restricted to surfaces such as cellular membranes. We show here that in regimes of intrinsic reaction rate (ka) and diffusion (D) parameters ka/D > 0.05, a single rate constant cannot be fit to the dynamics of concentrations of associating species independently of the initial conditions. Instead, a more sophisticated multi-parametric description than rate-equations is necessary to robustly characterize bimolecular reactions from experiment. Our quantitative bounds derive from our new analysis of 2D rate-behavior predicted from Smoluchowski theory. Using a recently developed single particle reaction-diffusion algorithm we extend here to 2D, we are able to test and validate the predictions of Smoluchowski theory and several other theories of reversible reaction dynamics in 2D for the first time. Finally, our results also mean that simulations of reactive systems in 2D using rate equations must be undertaken with caution when reactions have ka/D > 0.05, regardless of the simulation volume. We introduce here a simple formula for an adaptive concentration dependent rate constant for these chemical kinetics simulations which improves on existing formulas to better capture non-equilibrium reaction dynamics from dilute

  4. Observation of quasiperiodic dynamics in a one-dimensional quantum walk of single photons in space

    NASA Astrophysics Data System (ADS)

    Xue, Peng; Qin, Hao; Tang, Bao; Sanders, Barry C.

    2014-05-01

    We realize the quasi-periodic dynamics of a quantum walker over 2.5 quasi-periods by realizing the walker as a single photon passing through a quantum-walk optical-interferometer network. We introduce fully controllable polarization-independent phase shifters in each optical path to realize arbitrary site-dependent phase shifts, and employ large clear-aperture beam displacers, while maintaining high-visibility interference, to enable 10 quantum-walk steps to be reached. By varying the half-wave-plate setting, we control the quantum-coin bias thereby observing a transition from quasi-periodic dynamics to ballistic diffusion.

  5. Can the Quantum Measurement Problem be Resolved within the Framework of Schroedinger Dynamics and Quantum Probability?

    SciTech Connect

    Sewell, Geoffrey

    2007-12-03

    We provide an affirmative answer to the question posed in the title. Our argument is based on a treatment of the Schroedinger dynamics of the composite, S{sub c}, of a quantum microsystem, S, and a macroscopic measuring apparatus, J, consisting of N interacting particles. The pointer positions of this apparatus are represented by subspaces of its representative Hilbert space that are simultaneous eigenspaces of coarse-grained intercommuting macroscopic observables. By taking explicit account of their macroscopicality, we prove that, for suitably designed apparatus J, the evolution of the composite S{sub c} leads both to the reduction of the wave-packet of S and to a one-to-one correspondence between the resultant state of this microsystem and the pointer position of J, up to utterly neglible corrections that decrease exponentially with N.

  6. Dynamic Bayesian Network for Accurate Detection of Peptides from Tandem Mass Spectra.

    PubMed

    Halloran, John T; Bilmes, Jeff A; Noble, William S

    2016-08-01

    A central problem in mass spectrometry analysis involves identifying, for each observed tandem mass spectrum, the corresponding generating peptide. We present a dynamic Bayesian network (DBN) toolkit that addresses this problem by using a machine learning approach. At the heart of this toolkit is a DBN for Rapid Identification (DRIP), which can be trained from collections of high-confidence peptide-spectrum matches (PSMs). DRIP's score function considers fragment ion matches using Gaussians rather than fixed fragment-ion tolerances and also finds the optimal alignment between the theoretical and observed spectrum by considering all possible alignments, up to a threshold that is controlled using a beam-pruning algorithm. This function not only yields state-of-the art database search accuracy but also can be used to generate features that significantly boost the performance of the Percolator postprocessor. The DRIP software is built upon a general purpose DBN toolkit (GMTK), thereby allowing a wide variety of options for user-specific inference tasks as well as facilitating easy modifications to the DRIP model in future work. DRIP is implemented in Python and C++ and is available under Apache license at http://melodi-lab.github.io/dripToolkit .

  7. Dynamic Bayesian Network for Accurate Detection of Peptides from Tandem Mass Spectra.

    PubMed

    Halloran, John T; Bilmes, Jeff A; Noble, William S

    2016-08-01

    A central problem in mass spectrometry analysis involves identifying, for each observed tandem mass spectrum, the corresponding generating peptide. We present a dynamic Bayesian network (DBN) toolkit that addresses this problem by using a machine learning approach. At the heart of this toolkit is a DBN for Rapid Identification (DRIP), which can be trained from collections of high-confidence peptide-spectrum matches (PSMs). DRIP's score function considers fragment ion matches using Gaussians rather than fixed fragment-ion tolerances and also finds the optimal alignment between the theoretical and observed spectrum by considering all possible alignments, up to a threshold that is controlled using a beam-pruning algorithm. This function not only yields state-of-the art database search accuracy but also can be used to generate features that significantly boost the performance of the Percolator postprocessor. The DRIP software is built upon a general purpose DBN toolkit (GMTK), thereby allowing a wide variety of options for user-specific inference tasks as well as facilitating easy modifications to the DRIP model in future work. DRIP is implemented in Python and C++ and is available under Apache license at http://melodi-lab.github.io/dripToolkit . PMID:27397138

  8. Accurate structure and dynamics of the metal-site of paramagnetic metalloproteins from NMR parameters using natural bond orbitals.

    PubMed

    Hansen, D Flemming; Westler, William M; Kunze, Micha B A; Markley, John L; Weinhold, Frank; Led, Jens J

    2012-03-14

    A natural bond orbital (NBO) analysis of unpaired electron spin density in metalloproteins is presented, which allows a fast and robust calculation of paramagnetic NMR parameters. Approximately 90% of the unpaired electron spin density occupies metal-ligand NBOs, allowing the majority of the density to be modeled by only a few NBOs that reflect the chemical bonding environment. We show that the paramagnetic relaxation rate of protons can be calculated accurately using only the metal-ligand NBOs and that these rates are in good agreement with corresponding rates measured experimentally. This holds, in particular, for protons of ligand residues where the point-dipole approximation breaks down. To describe the paramagnetic relaxation of heavy nuclei, also the electron spin density in the local orbitals must be taken into account. Geometric distance restraints for (15)N can be derived from the paramagnetic relaxation enhancement and the Fermi contact shift when local NBOs are included in the analysis. Thus, the NBO approach allows us to include experimental paramagnetic NMR parameters of (15)N nuclei as restraints in a structure optimization protocol. We performed a molecular dynamics simulation and structure determination of oxidized rubredoxin using the experimentally obtained paramagnetic NMR parameters of (15)N. The corresponding structures obtained are in good agreement with the crystal structure of rubredoxin. Thus, the NBO approach allows an accurate description of the geometric structure and the dynamics of metalloproteins, when NMR parameters are available of nuclei in the immediate vicinity of the metal-site.

  9. Accurate Structure and Dynamics of the Metal-Site of Paramagnetic Metalloproteins from NMR Parameters Using Natural Bond Orbitals

    PubMed Central

    2012-01-01

    A natural bond orbital (NBO) analysis of unpaired electron spin density in metalloproteins is presented, which allows a fast and robust calculation of paramagnetic NMR parameters. Approximately 90% of the unpaired electron spin density occupies metal–ligand NBOs, allowing the majority of the density to be modeled by only a few NBOs that reflect the chemical bonding environment. We show that the paramagnetic relaxation rate of protons can be calculated accurately using only the metal–ligand NBOs and that these rates are in good agreement with corresponding rates measured experimentally. This holds, in particular, for protons of ligand residues where the point-dipole approximation breaks down. To describe the paramagnetic relaxation of heavy nuclei, also the electron spin density in the local orbitals must be taken into account. Geometric distance restraints for 15N can be derived from the paramagnetic relaxation enhancement and the Fermi contact shift when local NBOs are included in the analysis. Thus, the NBO approach allows us to include experimental paramagnetic NMR parameters of 15N nuclei as restraints in a structure optimization protocol. We performed a molecular dynamics simulation and structure determination of oxidized rubredoxin using the experimentally obtained paramagnetic NMR parameters of 15N. The corresponding structures obtained are in good agreement with the crystal structure of rubredoxin. Thus, the NBO approach allows an accurate description of the geometric structure and the dynamics of metalloproteins, when NMR parameters are available of nuclei in the immediate vicinity of the metal-site. PMID:22329704

  10. Dynamics of quantum tomography in an open system

    NASA Astrophysics Data System (ADS)

    Uchiyama, Chikako

    2015-06-01

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

  11. Ab initio multiple cloning algorithm for quantum nonadiabatic molecular dynamics

    NASA Astrophysics Data System (ADS)

    Makhov, Dmitry V.; Glover, William J.; Martinez, Todd J.; Shalashilin, Dmitrii V.

    2014-08-01

    We present a new algorithm for ab initio quantum nonadiabatic molecular dynamics that combines the best features of ab initio Multiple Spawning (AIMS) and Multiconfigurational Ehrenfest (MCE) methods. In this new method, ab initio multiple cloning (AIMC), the individual trajectory basis functions (TBFs) follow Ehrenfest equations of motion (as in MCE). However, the basis set is expanded (as in AIMS) when these TBFs become sufficiently mixed, preventing prolonged evolution on an averaged potential energy surface. We refer to the expansion of the basis set as "cloning," in analogy to the "spawning" procedure in AIMS. This synthesis of AIMS and MCE allows us to leverage the benefits of mean-field evolution during periods of strong nonadiabatic coupling while simultaneously avoiding mean-field artifacts in Ehrenfest dynamics. We explore the use of time-displaced basis sets, "trains," as a means of expanding the basis set for little cost. We also introduce a new bra-ket averaged Taylor expansion (BAT) to approximate the necessary potential energy and nonadiabatic coupling matrix elements. The BAT approximation avoids the necessity of computing electronic structure information at intermediate points between TBFs, as is usually done in saddle-point approximations used in AIMS. The efficiency of AIMC is demonstrated on the nonradiative decay of the first excited state of ethylene. The AIMC method has been implemented within the AIMS-MOLPRO package, which was extended to include Ehrenfest basis functions.

  12. Ab initio multiple cloning algorithm for quantum nonadiabatic molecular dynamics

    SciTech Connect

    Makhov, Dmitry V.; Shalashilin, Dmitrii V.; Glover, William J.; Martinez, Todd J.

    2014-08-07

    We present a new algorithm for ab initio quantum nonadiabatic molecular dynamics that combines the best features of ab initio Multiple Spawning (AIMS) and Multiconfigurational Ehrenfest (MCE) methods. In this new method, ab initio multiple cloning (AIMC), the individual trajectory basis functions (TBFs) follow Ehrenfest equations of motion (as in MCE). However, the basis set is expanded (as in AIMS) when these TBFs become sufficiently mixed, preventing prolonged evolution on an averaged potential energy surface. We refer to the expansion of the basis set as “cloning,” in analogy to the “spawning” procedure in AIMS. This synthesis of AIMS and MCE allows us to leverage the benefits of mean-field evolution during periods of strong nonadiabatic coupling while simultaneously avoiding mean-field artifacts in Ehrenfest dynamics. We explore the use of time-displaced basis sets, “trains,” as a means of expanding the basis set for little cost. We also introduce a new bra-ket averaged Taylor expansion (BAT) to approximate the necessary potential energy and nonadiabatic coupling matrix elements. The BAT approximation avoids the necessity of computing electronic structure information at intermediate points between TBFs, as is usually done in saddle-point approximations used in AIMS. The efficiency of AIMC is demonstrated on the nonradiative decay of the first excited state of ethylene. The AIMC method has been implemented within the AIMS-MOLPRO package, which was extended to include Ehrenfest basis functions.

  13. Strong Coulomb Coupling in Relativistic Quantum Constraint Dynamics

    NASA Astrophysics Data System (ADS)

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

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

  14. Dynamical Quantum Phase Transitions in Random Spin Chains

    NASA Astrophysics Data System (ADS)

    Vosk, Ronen; Altman, Ehud

    2014-05-01

    Using a renormalization group approach, we solve the time evolution of random Ising spin chains with generic interactions starting from initial states of arbitrary energy. As a function of the Hamiltonian parameters, the system is tuned through a dynamical transition, similar to the ground-state critical point, at which the local spin correlations establish true long-range temporal order. In the state with a dominant transverse field, a spin that starts in an up state loses its orientation with time, while in the "ordered" state it never does. As in ground-state quantum phase transitions, the dynamical transition has unique signatures in the entanglement properties of the system. When the system is initialized in a product state, the entanglement entropy grows as log(t) in the two "phases," while at the critical point it grows as logα(t), with α a universal number. This universal entanglement growth requires generic ("integrability breaking") interactions to be added to the pure transverse field Ising model.

  15. Intensity correlations and dynamical processes in cavity quantum electrodynamics

    NASA Astrophysics Data System (ADS)

    Mielke, Stephen Lawrence

    1998-10-01

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

  16. Ab initio multiple cloning algorithm for quantum nonadiabatic molecular dynamics.

    PubMed

    Makhov, Dmitry V; Glover, William J; Martinez, Todd J; Shalashilin, Dmitrii V

    2014-08-01

    We present a new algorithm for ab initio quantum nonadiabatic molecular dynamics that combines the best features of ab initio Multiple Spawning (AIMS) and Multiconfigurational Ehrenfest (MCE) methods. In this new method, ab initio multiple cloning (AIMC), the individual trajectory basis functions (TBFs) follow Ehrenfest equations of motion (as in MCE). However, the basis set is expanded (as in AIMS) when these TBFs become sufficiently mixed, preventing prolonged evolution on an averaged potential energy surface. We refer to the expansion of the basis set as "cloning," in analogy to the "spawning" procedure in AIMS. This synthesis of AIMS and MCE allows us to leverage the benefits of mean-field evolution during periods of strong nonadiabatic coupling while simultaneously avoiding mean-field artifacts in Ehrenfest dynamics. We explore the use of time-displaced basis sets, "trains," as a means of expanding the basis set for little cost. We also introduce a new bra-ket averaged Taylor expansion (BAT) to approximate the necessary potential energy and nonadiabatic coupling matrix elements. The BAT approximation avoids the necessity of computing electronic structure information at intermediate points between TBFs, as is usually done in saddle-point approximations used in AIMS. The efficiency of AIMC is demonstrated on the nonradiative decay of the first excited state of ethylene. The AIMC method has been implemented within the AIMS-MOLPRO package, which was extended to include Ehrenfest basis functions. PMID:25106573

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

    NASA Astrophysics Data System (ADS)

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

    2016-06-01

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

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

    PubMed

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

    2015-05-01

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

  19. Quantum and classical dynamics of reactive scattering of H2 from metal surfaces.

    PubMed

    Kroes, Geert-Jan; Díaz, Cristina

    2016-06-27

    We review the state-of-the art in dynamics calculations on the reactive scattering of H2 from metal surfaces, which is an important model system of an elementary reaction that is relevant to heterogeneous catalysis. In many applications, quantum dynamics and classical trajectory calculations are performed within the Born-Oppenheimer static surface model. However, ab initio molecular dynamics (AIMD) is finding increased use in applications aimed at modeling the effect of surface phonons on the dynamics. Molecular dynamics with electronic friction has been used to model the effect of electron-hole pair excitation. Most applications are still based on potential energy surfaces (PESs) or forces computed with density functional theory (DFT), using a density functional within the generalized gradient approximation to the exchange-correlation energy. A new development is the use of a semi-empirical version of DFT (the specific reaction parameter (SRP) approach to DFT). We also discuss the accurate methods that have become available to represent electronic structure data for the molecule-surface interaction in global PESs. It has now become possible to describe highly activated H2 + metal surface reactions with chemical accuracy using the SRP-DFT approach, as has been shown for H2 + Cu(111) and Cu(100). However, chemical accuracy with SRP-DFT has yet to be demonstrated for weakly activated systems like H2 + Ru(0001) and non-activated systems like H2 + Pd(111), for which SRP DFs are not yet available. There is now considerable evidence that electron-hole pair (ehp) excitation does not need to be modeled to achieve the (chemically) accurate calculation of dissociative chemisorption and scattering probabilities. Dynamics calculations show that phonons can be safely neglected in the chemically accurate calculation of sticking probabilities on cold metal surfaces for activated systems, and in the calculation of a number of other observables. However, there is now sufficient

  20. Trapping photons on the line: controllable dynamics of a quantum walk

    NASA Astrophysics Data System (ADS)

    Xue, Peng; Qin, Hao; Tang, Bao

    2014-04-01

    Optical interferometers comprising birefringent-crystal beam displacers, wave plates, and phase shifters serve as stable devices for simulating quantum information processes such as heralded coined quantum walks. Quantum walks are important for quantum algorithms, universal quantum computing circuits, quantum transport in complex systems, and demonstrating intriguing nonlinear dynamical quantum phenomena. We introduce fully controllable polarization-independent phase shifters in optical pathes in order to realize site-dependent phase defects. The effectiveness of our interferometer is demonstrated through realizing single-photon quantum-walk dynamics in one dimension. By applying site-dependent phase defects, the translational symmetry of an ideal standard quantum walk is broken resulting in localization effect in a quantum walk architecture. The walk is realized for different site-dependent phase defects and coin settings, indicating the strength of localization signature depends on the level of phase due to site-dependent phase defects and coin settings and opening the way for the implementation of a quantum-walk-based algorithm.

  1. Toward Accurate Reaction Energetics for Molecular Line Growth at Surface: Quantum Monte Carlo and Density Functional Theory Calculations

    SciTech Connect

    Kanai, Y; Takeuchi, N

    2009-10-14

    We revisit the molecular line growth mechanism of styrene on the hydrogenated Si(001) 2x1 surface. In particular, we investigate the energetics of the radical chain reaction mechanism by means of diffusion quantum Monte Carlo (QMC) and density functional theory (DFT) calculations. For the exchange correlation (XC) functional we use the non-empirical generalized-gradient approximation (GGA) and meta-GGA. We find that the QMC result also predicts the intra dimer-row growth of the molecular line over the inter dimer-row growth, supporting the conclusion based on DFT results. However, the absolute magnitudes of the adsorption and reaction energies, and the heights of the energy barriers differ considerably between the QMC and DFT with the GGA/meta-GGA XC functionals.

  2. Towards more accurate molecular dynamics calculation of thermal conductivity: Case study of GaN bulk crystals

    NASA Astrophysics Data System (ADS)

    Zhou, X. W.; Aubry, S.; Jones, R. E.; Greenstein, A.; Schelling, P. K.

    2009-03-01

    Significant differences exist among literature for thermal conductivity of various systems computed using molecular dynamics simulation. In some cases, unphysical results, for example, negative thermal conductivity, have been found. Using GaN as an example case and the direct nonequilibrium method, extensive molecular dynamics simulations and Monte Carlo analysis of the results have been carried out to quantify the uncertainty level of the molecular dynamics methods and to identify the conditions that can yield sufficiently accurate calculations of thermal conductivity. We found that the errors of the calculations are mainly due to the statistical thermal fluctuations. Extrapolating results to the limit of an infinite-size system tend to magnify the errors and occasionally lead to unphysical results. The error in bulk estimates can be reduced by performing longer time averages using properly selected systems over a range of sample lengths. If the errors in the conductivity estimates associated with each of the sample lengths are kept below a certain threshold, the likelihood of obtaining unphysical bulk values becomes insignificant. Using a Monte Carlo approach developed here, we have determined the probability distributions for the bulk thermal conductivities obtained using the direct method. We also have observed a nonlinear effect that can become a source of significant errors. For the extremely accurate results presented here, we predict a [0001] GaN thermal conductivity of 185W/Km at 300 K, 102W/Km at 500 K, and 74W/Km at 800 K. Using the insights obtained in the work, we have achieved a corresponding error level (standard deviation) for the bulk (infinite sample length) GaN thermal conductivity of less than 10W/Km , 5W/Km , and 15W/Km at 300 K, 500 K, and 800 K, respectively.

  3. Dynamical functions of a 1D correlated quantum liquid

    NASA Astrophysics Data System (ADS)

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

    2008-10-01

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

  4. 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

  5. Nonperturbative quantum dynamics of a new inflation model

    SciTech Connect

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

    1998-02-01

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

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

    NASA Astrophysics Data System (ADS)

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

    2014-01-01

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

  7. 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.

  8. Exploring ultrafast dynamics of excitons and multiexcitons in "giant" nanocrystal quantum dots

    NASA Astrophysics Data System (ADS)

    Sampat, Siddharth

    In this work, we have performed extensive time resolved photoluminescence (PL) studies to further the understanding of charge dynamics in semiconductor nanocrystal quantum dots (QDs). Recent developments in QD synthesis have introduced a new set of QD known as "giant" quantum dots (gQDs) that consist of a CdSe core coated with up to 19 monolayers of a CdS shell. The thick shell layer is grown using a SILAR method resulting in a defect free, alloyed CdSe/CdS interface. This has been attributed to gQDs exhibiting excellent optical properties such as high excitonic quantum yield (QY), prolonged photostability and inhibition of flourescence intermittency ("blinking"), which is regularly observed in conventional QDs. In gQDs, however, owing to unique fabrication methods and material selection, the Auger process is strongly suppressed resulting in efficient radiative recombination of photogenerated excitons as well as high PL QY of charged excitonic and multiexcitonic species. We perform extensive single gQDs studies that establish the role played by gQD shell thickness and core size in governing their optical properties. It is found that both the core and shell dimensions can be tuned in order to achieve the smallest gQDs with the highest vii Auger suppression resulting in photostable dots with high QYs. Next, we perform a study of multiexcitonic species in gQDs that are encapsulated in an insulating SiO2shell. These silica-coated gQDs exhibit strong PL from charged excitons, biexcitons as well as triexcitons. This observation has led to an accurate description of excitonic and multiexcitonic behavior which is modeled using a statistical scaling approach. As a demonstration of the practical applicability of gQDs, energy transfer of excitons as well as multiexcitons to different substrates is studied. Finally, a back gated silicon nanomembrane FET device is discussed that exhibits a large photocurrent increase when sensitized with QDs.

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

    PubMed

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

    2013-10-01

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

  10. Direct simulation of electron transfer using ring polymer molecular dynamics: comparison with semiclassical instanton theory and exact quantum methods.

    PubMed

    Menzeleev, Artur R; Ananth, Nandini; Miller, Thomas F

    2011-08-21

    The use of ring polymer molecular dynamics (RPMD) for the direct simulation of electron transfer (ET) reaction dynamics is analyzed in the context of Marcus theory, semiclassical instanton theory, and exact quantum dynamics approaches. For both fully atomistic and system-bath representations of condensed-phase ET, we demonstrate that RPMD accurately predicts both ET reaction rates and mechanisms throughout the normal and activationless regimes of the thermodynamic driving force. Analysis of the ensemble of reactive RPMD trajectories reveals the solvent reorganization mechanism for ET that is anticipated in the Marcus rate theory, and the accuracy of the RPMD rate calculation is understood in terms of its exact description of statistical fluctuations and its formal connection to semiclassical instanton theory for deep-tunneling processes. In the inverted regime of the thermodynamic driving force, neither RPMD nor a related formulation of semiclassical instanton theory capture the characteristic turnover in the reaction rate; comparison with exact quantum dynamics simulations reveals that these methods provide inadequate quantization of the real-time electronic-state dynamics in the inverted regime.

  11. Absorption spectroscopy of the rubidium dimer in an overheated vapor: An accurate check of molecular structure and dynamics

    SciTech Connect

    Beuc, R.; Movre, M.; Horvatic, V.; Vadla, C.; Dulieu, O.; Aymar, M.

    2007-03-15

    Experimental studies of the absorption spectrum of the Rb{sub 2} dimer are performed in the 600-1100 nm wavelength range for temperatures between 615 and 745 K. The reduced absorption coefficient is measured by spatially resolved white light absorption in overheated rubidium vapor with a radial temperature gradient, which enables simultaneous measurements at different temperatures. Semiclassical and quantum spectral simulations are obtained by taking into account all possible transitions involving the potential curves stemming from the 5 {sup 2}S+5 {sup 2}S and 5 {sup 2}S+5 {sup 2}P asymptotes. The most accurate experimental potential curves are used where available, and newly calculated potential curves and transition dipole moments otherwise. The overall consistency of the theoretical model with the experimental interpretation is obtained only if the radial dependence of both the calculated transition dipole moments and the spin-orbit coupling is taken into account. This highlights the low-resolution absorption spectroscopy as a valuable tool for checking the accuracy of molecular electronic structure calculations.

  12. Dynamical behavior of quantum correlations between two qubits coupled to an external environment

    NASA Astrophysics Data System (ADS)

    Wei, Jin-Long; Li, Xing-Li; Zhang, Xi-Zheng; Guo, Jin-Liang

    2016-06-01

    We investigate the dynamics of quantum correlations of a two-qubit system coupled to an external environment. We have considered both cases: a spin environment and a bosonic environment. In all cases, we have chosen the Bell-diagonal state as the initial state and computed the evolution of quantum correlations in terms of entanglement, quantum discord and trace distance geometric quantum discord. Special attention is paid to the singular quantum phenomena, such as entanglement sudden death, sudden transition and double sudden transitions from classical to quantum decoherence, which all depend on the initial state and the parameters related to the system and the environment. We find the trace distance geometric quantum discord has a good robustness in resisting the spin and bosonic environmental noise.

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

    NASA Astrophysics Data System (ADS)

    Alonso, Daniel; de Vega, Inés

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

  14. Nuclear quantum effects on the structure and the dynamics of [H2O]8 at low temperatures.

    PubMed

    Videla, Pablo E; Rossky, Peter J; Laria, D

    2013-11-01

    We use ring-polymer-molecular-dynamics (RPMD) techniques and the semi-empirical q-TIP4P/F water model to investigate the relationship between hydrogen bond connectivity and the characteristics of nuclear position fluctuations, including explicit incorporation of quantum effects, for the energetically low lying isomers of the prototype cluster [H2O]8 at T = 50 K and at 150 K. Our results reveal that tunneling and zero-point energy effects lead to sensible increments in the magnitudes of the fluctuations of intra and intermolecular distances. The degree of proton spatial delocalization is found to map logically with the hydrogen-bond connectivity pattern of the cluster. Dangling hydrogen bonds exhibit the largest extent of spatial delocalization and participate in shorter intramolecular O-H bonds. Combined effects from quantum and polarization fluctuations on the resulting individual dipole moments are also examined. From the dynamical side, we analyze the characteristics of the infrared absorption spectrum. The incorporation of nuclear quantum fluctuations promotes red shifts and sensible broadening relative to the classical profile, bringing the simulation results in much more satisfactory agreement with direct experimental information in the mid and high frequency range of the stretching band. While RPMD predictions overestimate the peak position of the low frequency shoulder, the overall agreement with that reported using an accurate, parameterized, many-body potential is reasonable, and far superior to that one obtains by implementing a partially adiabatic centroid molecular dynamics approach. Quantum effects on the collective dynamics, as reported by instantaneous normal modes, are also discussed.

  15. PREFACE: IARD 2010: The 7th Biennial Conference on Classical and Quantum Relativistic Dynamics of Particles and Fields

    NASA Astrophysics Data System (ADS)

    Horwitz, Lawrence; Hu, Bei-Lok; Lee, Da-Shin; Gill, Tepper; Land, Martin

    2011-12-01

    Although the subject of relativistic dynamics has been explored from both classical and quantum mechanical points of view since the work of Einstein and Dirac, its most striking development has been in the framework of quantum field theory. The very accurate calculations of spectral and scattering properties, for example, of the anamolous magnetic moment of the electron and the Lamb shift in quantum electrodynamics, and many qualitative features of the strong and electroweak interactions, demonstrate the very great power of description achieved in this framework. Yet, many fundamental questions remain to be clarified, such as the structure of classical realtivistic dynamical theories on the level of Hamilton and Lagrange in Minkowski space as well as on the curved manifolds of general relativity. There moreover remains the important question of the covariant classical description of systems at high energy for which particle production effects are not large, such as discussed in Synge's book, The Relativistic Gas, and in Balescu's book on relativistic statistical mechanics. In recent years, the study of high energy plasmas and heavy ion collisions has emphasized the importance of developing the techniques of relativistic mechanics. The results of Linder et al (Phys. Rev. Lett. 95 0040401 (2005)) as well as the more recent work of Palacios et al (Phys. Rev. Lett. 103 253001 (2009)) and others, have shown that there must be a quantum theory with coherence in time. Such a theory, manifestly covariant under the transformations of special relativity with an invariant evolution parameter, such as that of Stueckelberg (Helv. Phys. Acta 14 322, 588 (1941); 15 23 (1942); see also R P Feynman Phys. Rev. 80 4401 and J S Schwinger Phys. Rev. 82 664 (1951)) could provide a suitable basis for the study of such questions, as well as many others for which the application of the standard methods of quantum field theory are difficult to manage, involving, in particular, local

  16. Quantum dynamical phenomena of independent electrons in semiconductor superlattices subject to a uniform electric field

    SciTech Connect

    Bouchard, A.M.

    1994-07-27

    This report discusses the following topics: Bloch oscillations and other dynamical phenomena of electrons in semiconductor superlattices; solvable dynamical model of an electron in a one-dimensional aperiodic lattice subject to a uniform electric field; and quantum dynamical phenomena of electrons in aperiodic semiconductor superlattices.

  17. Extending the molecular size in accurate quantum-chemical calculations: the equilibrium structure and spectroscopic properties of uracil.

    PubMed

    Puzzarini, Cristina; Barone, Vincenzo

    2011-04-21

    The equilibrium structure of uracil has been investigated using both theoretical and experimental data. With respect to the former, quantum-chemical calculations at the coupled-cluster level in conjunction with a triple-zeta basis set have been carried out. Extrapolation to the basis set limit, performed employing the second-order Møller-Plesset perturbation theory, and inclusion of core-correlation and diffuse-function corrections have also been considered. Based on the available rotational constants for various isotopic species together with corresponding computed vibrational corrections, the semi-experimental equilibrium structure of uracil has been determined for the first time. Theoretical and semi-experimental structures have been found in remarkably good agreement, thus pointing out the limitations of previous experimental determinations. Molecular and spectroscopic properties of uracil have then been studied by means of the composite computational approach introduced for the molecular structure evaluation. Among the results achieved, we mention the revision of the dipole moment. On the whole, it has been proved that the computational procedure presented is able to provide parameters with the proper accuracy to support experimental investigations of large molecules of biological interest.

  18. Accurate Ab Initio Quantum Mechanics Simulations of Bi2Se3 and Bi2Te3 Topological Insulator Surfaces.

    PubMed

    Crowley, Jason M; Tahir-Kheli, Jamil; Goddard, William A

    2015-10-01

    It has been established experimentally that Bi2Te3 and Bi2Se3 are topological insulators, with zero band gap surface states exhibiting linear dispersion at the Fermi energy. Standard density functional theory (DFT) methods such as PBE lead to large errors in the band gaps for such strongly correlated systems, while more accurate GW methods are too expensive computationally to apply to the thin films studied experimentally. We show here that the hybrid B3PW91 density functional yields GW-quality results for these systems at a computational cost comparable to PBE. The efficiency of our approach stems from the use of Gaussian basis functions instead of plane waves or augmented plane waves. This remarkable success without empirical corrections of any kind opens the door to computational studies of real chemistry involving the topological surface state, and our approach is expected to be applicable to other semiconductors with strong spin-orbit coupling.

  19. Quantum transitions and quantum entanglement from Dirac-like dynamics simulated by trapped ions

    NASA Astrophysics Data System (ADS)

    Bittencourt, Victor A. S. V.; Bernardini, Alex E.; Blasone, Massimo

    2016-05-01

    Quantum transition probabilities and quantum entanglement for two-qubit states of a four-level trapped ion quantum system are computed for time-evolving ionic states driven by Jaynes-Cummings Hamiltonians with interactions mapped onto a SU(2 )⊗SU(2 ) group structure. Using the correspondence of the method of simulating a 3 +1 dimensional Dirac-like Hamiltonian for bispinor particles into a single trapped ion, one preliminarily obtains the analytical tools for describing ionic state transition probabilities as a typical quantum oscillation feature. For Dirac-like structures driven by generalized Poincaré classes of coupling potentials, one also identifies the SU(2 )⊗SU(2 ) internal degrees of freedom corresponding to intrinsic parity and spin polarization as an adaptive platform for computing the quantum entanglement between the internal quantum subsystems which define two-qubit ionic states. The obtained quantum correlational content is then translated into the quantum entanglement of two-qubit ionic states with quantum numbers related to the total angular momentum and to its projection onto the direction of the trapping magnetic field. Experimentally, the controllable parameters simulated by ion traps can be mapped into a Dirac-like system in the presence of an electrostatic field which, in this case, is associated to ionic carrier interactions. Besides exhibiting a complete analytical profile for ionic quantum transitions and quantum entanglement, our results indicate that carrier interactions actively drive an overall suppression of the quantum entanglement.

  20. Collective dynamics of multimode bosonic systems induced by weak quantum measurement

    NASA Astrophysics Data System (ADS)

    Mazzucchi, Gabriel; Kozlowski, Wojciech; Caballero-Benitez, Santiago F.; Mekhov, Igor B.

    2016-07-01

    In contrast to the fully projective limit of strong quantum measurement, where the evolution is locked to a small subspace (quantum Zeno dynamics), or even frozen completely (quantum Zeno effect), the weak non-projective measurement can effectively compete with standard unitary dynamics leading to nontrivial effects. Here we consider global weak measurement addressing collective variables, thus preserving quantum superpositions due to the lack of which path information. While for certainty we focus on ultracold atoms, the idea can be generalized to other multimode quantum systems, including various quantum emitters, optomechanical arrays, and purely photonic systems with multiple-path interferometers (photonic circuits). We show that light scattering from ultracold bosons in optical lattices can be used for defining macroscopically occupied spatial modes that exhibit long-range coherent dynamics. Even if the measurement strength remains constant, the quantum measurement backaction acts on the atomic ensemble quasi-periodically and induces collective oscillatory dynamics of all the atoms. We introduce an effective model for the evolution of the spatial modes and present an analytic solution showing that the quantum jumps drive the system away from its stable point. We confirm our finding describing the atomic observables in terms of stochastic differential equations.

  1. Dynamic Quantum Allocation and Swap-Time Variability in Time-Sharing Operating Systems.

    ERIC Educational Resources Information Center

    Bhat, U. Narayan; Nance, Richard E.

    The effects of dynamic quantum allocation and swap-time variability on central processing unit (CPU) behavior are investigated using a model that allows both quantum length and swap-time to be state-dependent random variables. Effective CPU utilization is defined to be the proportion of a CPU busy period that is devoted to program processing, i.e.…

  2. Accurate crystal molecular dynamics simulations using particle-mesh-Ewald: RNA dinucleotides — ApU and GpC

    NASA Astrophysics Data System (ADS)

    Lee, Hsing; Darden, Thomas; Pedersen, Lee

    1995-09-01

    Long molecular dynamics (MD) simulations for two crystal RNA dinucleotides ApU (2.0 ns) and GpC (1.5 ns) were performed, starting from the crystallographic positions of all heavy atoms in the crystals. By employing the particle-mesh-Ewald algorithm [Darden et al., J. Chem. Phys. 98 (1993) 10089] to accommodate the long-range Coulomb interactions, highly accurate MD structures were obtained for both crystals. The instantaneous root-mean-square positional deviations of the heavy atoms equilibrate at approximately 0.4 Å for both systems, while the experimental and calculated temperature factors are comparable in size. These results describe the first successful crystal MD simulation of RNA molecules.

  3. An effective shortcut to adiabatic passage for fast quantum state transfer in a cavity quantum electronic dynamics system

    NASA Astrophysics Data System (ADS)

    Lu, Mei; Xia, Yan; Shen, Li-Tuo; Song, Jie

    2014-10-01

    We propose an alternative scheme for constructing a shortcut to implement the quantum state transfer between two three-level atoms founded on the invariant-based inverse engineering in a cavity quantum electronic dynamics (QED) system. Quantum information can be quickly transferred between atoms by taking advantage of the cavity field as a medium. Through our design of the time-dependent laser pulse and atom-cavity coupling, we send atoms through the cavity within a short time interval, which involves the two processes of the invariant dynamics between each atom and the cavity field simultaneously. We redesign a reasonable Gaussian-type wave form in the atom-cavity coupling for a realistic experimental operation. Numerical simulation shows that the target state can be quickly populated with a high fidelity which is robust against both the parameter fluctuations and the dissipation.

  4. Algorithm for simulation of quantum many-body dynamics using dynamical coarse-graining

    SciTech Connect

    Khasin, M.; Kosloff, R.

    2010-04-15

    An algorithm for simulation of quantum many-body dynamics having su(2) spectrum-generating algebra is developed. The algorithm is based on the idea of dynamical coarse-graining. The original unitary dynamics of the target observables--the elements of the spectrum-generating algebra--is simulated by a surrogate open-system dynamics, which can be interpreted as weak measurement of the target observables, performed on the evolving system. The open-system state can be represented by a mixture of pure states, localized in the phase space. The localization reduces the scaling of the computational resources with the Hilbert-space dimension n by factor n{sup 3/2}(ln n){sup -1} compared to conventional sparse-matrix methods. The guidelines for the choice of parameters for the simulation are presented and the scaling of the computational resources with the Hilbert-space dimension of the system is estimated. The algorithm is applied to the simulation of the dynamics of systems of 2x10{sup 4} and 2x10{sup 6} cold atoms in a double-well trap, described by the two-site Bose-Hubbard model.

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

    PubMed

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

    2016-05-10

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

  6. Quantum simulation of non-equilibrium dynamical maps with trapped ions

    NASA Astrophysics Data System (ADS)

    Schindler, Philipp; Müller, Markus; Nigg, Daniel; Monz, Thomas; Barreiro, Julio; Martinez, Esteban; Hennrich, Markus; Diehl, Sebastian; Zoller, Peter; Blatt, Rainer

    2013-03-01

    Dynamical maps are central for the understanding of general state transformations of physical systems. Prime examples include classical nonlinear systems undergoing transitions to chaos, or single particle quantum mechanical counterparts showing intriguing phenomena such as dynamical localization. Here, we extend the concept of dynamical maps to an open-system, many-particle context and experimentally explore the stroboscopic dynamics of a complex many-body spin model in a universal quantum simulator using up to five ions. We generate quantum mechanical long range order by an iteration of purely dissipative maps, reveal the characteristic features of a combined coherent and dissipative non-equilibrium evolution, and develop and implement various error detection and reduction techniques that will facilitate the faithful quantum simulation of larger systems.

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

    SciTech Connect

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

    2015-02-15

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

    NASA Astrophysics Data System (ADS)

    Cazalilla, M. A.; Rigol, M.

    2010-05-01

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

  9. A nanoscale experiment measuring gravity's role in breaking the unitarity of quantum dynamics.

    SciTech Connect

    van Wezel, J.; Oosterkamp, T. H.

    2012-01-08

    Modern, state-of-the-art nanomechanical devices are capable of creating spatial superpositions that are massive enough to begin to experimentally access the quantum to classical crossover, and thus force us to consider the possible ways in which the usual quantum dynamics may be affected. One recent theoretical proposal describes the crossover from unitary quantum mechanics to classical dynamics as a form of spontaneous symmetry breaking. Here, we propose a specific experimental set-up capable of identifying the source of unitarity breaking in such a mechanism. The experiment is aimed specifically at clarifying the role played by gravity, and distinguishes the resulting dynamics from that suggested by alternative scenarios for the quantum to classical crossover. We give both a theoretical description of the expected dynamics, and a discussion of the involved experimental parameter values and the proposed experimental protocol.

  10. 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.

  11. Cleaning graphene: A first quantum/classical molecular dynamics approach

    NASA Astrophysics Data System (ADS)

    Delfour, L.; Davydova, A.; Despiau-Pujo, E.; Cunge, G.; Graves, D. B.; Magaud, L.

    2016-03-01

    Graphene outstanding properties created a huge interest in the condensed matter community and unprecedented fundings at the international scale in the hope of application developments. Recently, there have been several reports of incomplete removal of the polymer resists used to transfer as-grown graphene from one substrate to another, resulting in altered graphene transport properties. Finding a large-scale solution to clean graphene from adsorbed residues is highly desirable and one promising possibility would be to use hydrogen plasmas. In this spirit, we couple here quantum and classical molecular dynamics simulations to explore the kinetic energy ranges required by atomic hydrogen to selectively etch a simple residue—a CH3 group—without irreversibly damaging the graphene. For incident energies in the 2-15 eV range, the CH3 radical can be etched by forming a volatile CH4 compound which leaves the surface, either in the CH4 form or breaking into CH3 + H fragments, without further defect formation. At this energy, adsorption of H atoms on graphene is possible and further annealing will be required to recover pristine graphene.

  12. Current-Current Interactions, Dynamical Symmetry - and Quantum Chromodynamics.

    NASA Astrophysics Data System (ADS)

    Neuenschwander, Dwight Edward, Jr.

    Quantum Chromodynamics with massive gluons (gluon mass (TBOND) xm(,p)) in a contact-interaction limit called CQCD (strong coupling g (--->) (INFIN); x (--->) (INFIN)), despite its non-renormalizability and lack of hope of confinement, is nevertheless interesting for at least two reasons. (1) Some authors have suggested a relation between 4-Fermi and Yang-Mills theories. If g/x('2) << 1, then CQCD is not merely a 4-Fermi interaction, but includes 4, 6, 8, ...-Fermi non-Abelian contact interactions. (2) With the possibility of infrared slavery, perturbative evaluation of QCD in the infrared is a dubious practice. However, if g('2)/x('2) << 1 in CQCD, then the simplest 4-Fermi interaction is dominant, and CQCD admits perturbative treatment, but only in the infrared. With the dominant interaction, a dynamical Nambu-Goldstone realization of chiral symmetry -breaking (XSB) is found. Although in QCD the relation between confinement and XSB is controversial, XSB occurs in CQCD provided confinement is sacrificed.

  13. On the inclusion of collisional correlations in quantum dynamics

    SciTech Connect

    Slama, N.; Reinhard, P.-G.; Suraud, E.

    2015-04-15

    We present a formalism to describe collisional correlations responsible for thermalization effects in finite quantum systems. The approach consists in a stochastic extension of time dependent mean field theory. Correlations are treated in time dependent perturbation theory and loss of coherence is assumed at some time intervals allowing a stochastic reduction of the correlated dynamics in terms of a stochastic ensemble of time dependent mean-fields. This theory was formulated long ago in terms of density matrices but never applied in practical cases because of its complexity. We propose here a reformulation of the theory in terms of wave functions and use a simplified 1D model of cluster and molecules allowing to test the theory in a schematic but realistic manner. We illustrate the performance in terms of several observables, in particular global moments of the density matrix and single particle entropy built on occupation numbers. The occupation numbers remain fixed in time dependent mean-field propagation and change when evaluating the correlations, then taking fractional values. They converge asymptotically towards Fermi distributions which is a clear indication of thermalization.

  14. Accurate relativistic energy-consistent pseudopotentials for the superheavy elements 111 to 118 including quantum electrodynamic effects

    NASA Astrophysics Data System (ADS)

    Hangele, Tim; Dolg, Michael; Hanrath, Michael; Cao, Xiaoyan; Schwerdtfeger, Peter

    2012-06-01

    Energy-consistent two-component semi-local pseudopotentials for the superheavy elements with atomic numbers 111-118 have been adjusted to fully relativistic multi-configuration Dirac-Hartree-Fock calculations based on the Dirac-Coulomb Hamiltonian, including perturbative corrections for the frequency-dependent Breit interaction in the Coulomb gauge and lowest-order quantum electrodynamic effects. The pseudopotential core includes 92 electrons corresponding to the configuration [Xe]4f 145d105f 14. The parameters for the elements 111-118 were fitted by two-component multi-configuration Hartree-Fock calculations in the intermediate coupling scheme to the total energies of 267 up to 797 J levels arising from 31 up to 62 nonrelativistic configurations, including also anionic and highly ionized states, with mean absolute errors clearly below 0.02 eV for averages corresponding to nonrelativistic configurations. Primitive basis sets for one- and two-component pseudopotential calculations have been optimized for the ground and excited states and exhibit finite basis set errors with respect to the finite-difference Hartree-Fock limit below 0.01 and 0.02 eV, respectively. General contraction schemes have been applied to obtain valence basis sets of polarized valence double- to quadruple-zeta quality. Results of atomic test calculations in the intermediate coupling scheme at the Fock-space coupled-cluster level are in good agreement with those of corresponding fully relativistic all-electron calculations based on the Dirac-Coulomb-Breit Hamiltonian. The results demonstrate besides the well-known need of a relativistic treatment at the Dirac-Coulomb level also the necessity to include higher-order corrections for the superheavy elements.

  15. Accurate relativistic energy-consistent pseudopotentials for the superheavy elements 111 to 118 including quantum electrodynamic effects.

    PubMed

    Hangele, Tim; Dolg, Michael; Hanrath, Michael; Cao, Xiaoyan; Schwerdtfeger, Peter

    2012-06-01

    Energy-consistent two-component semi-local pseudopotentials for the superheavy elements with atomic numbers 111-118 have been adjusted to fully relativistic multi-configuration Dirac-Hartree-Fock calculations based on the Dirac-Coulomb Hamiltonian, including perturbative corrections for the frequency-dependent Breit interaction in the Coulomb gauge and lowest-order quantum electrodynamic effects. The pseudopotential core includes 92 electrons corresponding to the configuration [Xe]4f(14)5d(10)5f(14). The parameters for the elements 111-118 were fitted by two-component multi-configuration Hartree-Fock calculations in the intermediate coupling scheme to the total energies of 267 up to 797 J levels arising from 31 up to 62 nonrelativistic configurations, including also anionic and highly ionized states, with mean absolute errors clearly below 0.02 eV for averages corresponding to nonrelativistic configurations. Primitive basis sets for one- and two-component pseudopotential calculations have been optimized for the ground and excited states and exhibit finite basis set errors with respect to the finite-difference Hartree-Fock limit below 0.01 and 0.02 eV, respectively. General contraction schemes have been applied to obtain valence basis sets of polarized valence double- to quadruple-zeta quality. Results of atomic test calculations in the intermediate coupling scheme at the Fock-space coupled-cluster level are in good agreement with those of corresponding fully relativistic all-electron calculations based on the Dirac-Coulomb-Breit Hamiltonian. The results demonstrate besides the well-known need of a relativistic treatment at the Dirac-Coulomb level also the necessity to include higher-order corrections for the superheavy elements. PMID:22697528

  16. Quantum dynamics of {sup 16}O + {sup 36}O{sub 2} and {sup 18}O + {sup 32}O{sub 2} exchange reactions

    SciTech Connect

    Rajagopala Rao, T.; Mahapatra, S.; Guillon, G.; Honvault, P.

    2015-05-07

    We present quantum dynamical investigations of {sup 16}O + {sup 36}O{sub 2} and {sup 18}O + {sup 32}O{sub 2} exchange reactions using a time-independent quantum mechanical method and an accurate global potential energy surface of ozone [Dawes et al., J. Chem. Phys. 135, 081102 (2011)]. Initial state-selected integral cross sections, rate constants, and Boltzmann averaged thermal rate constants are obtained and compared with earlier experimental and theoretical results. The computed thermal rate constants for the oxygen exchange reactions exhibit a negative temperature dependence, as found experimentally. They are in better agreement with the experiments than the previous studies on the same reactions.

  17. Communication: Ro-vibrational control of chemical reactivity in H+CH₄→ H₂+CH₃: full-dimensional quantum dynamics calculations and a sudden model.

    PubMed

    Welsch, Ralph; Manthe, Uwe

    2014-08-01

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

  18. A DPF Analysis Yields Quantum Mechanically Accurate Analytic Potential Energy Functions for the a ^1Σ^+ and X ^1Σ^+ States of NaH

    NASA Astrophysics Data System (ADS)

    Le Roy, Robert J.; Walji, Sadru; Sentjens, Katherine

    2013-06-01

    Alkali hydride diatomic molecules have long been the object of spectroscopic studies. However, their small reduced mass makes them species for which the conventional semiclassical-based methods of analysis tend to have the largest errors. To date, the only quantum-mechanically accurate direct-potential-fit (DPF) analysis for one of these molecules was the one for LiH reported by Coxon and Dickinson. The present paper extends this level of analysis to NaH, and reports a DPF analysis of all available spectroscopic data for the A ^1Σ^+-X ^1Σ^+ system of NaH which yields analytic potential energy functions for these two states that account for those data (on average) to within the experimental uncertainties. W.C. Stwalley, W.T. Zemke and S.C. Yang, J. Phys. Chem. Ref. Data {20}, 153-187 (1991). J.A. Coxon and C.S. Dickinson, J. Chem. Phys. {121}, 8378 (2004).

  19. Highly Accurate Quantum-Chemical Calculations for the Interstellar Molecules C_3 and l-C_3H^+

    NASA Astrophysics Data System (ADS)

    Botschwina, Peter; Schröder, Benjamin; Stein, Christopher; Sebald, Peter; Oswald, Rainer

    2014-06-01

    Composite potential energy surfaces with coupled-cluster contributions up to CCSDTQP were constructed for C_3 and l-C_3H^+ and used in the calculation of spectroscopic properties. The use of very large AO basis sets and the consideration of higher-order correlation beyond CCSD(T) is of utmost importance for C_3 in order to arrive at quantitative spectroscopic data. The first detection of l-C_3H^+ in the interstellar medium was reported by Pety et al., who attributed 9 radio lines observed in the horsehead photodissociation region to that species. That assignment was questioned by the recent theoretical work of Huang et al. However, our more accurate calculations are well in support of the original assignment. The calculated ground-state rotational constant is B_0 = 11248 MHz, only 0.03% off from the radio astronomical value of 11244.9512±0.0015 MHz. The ratio of centrifugal distortion constants D_0(exp.)/D_e(theor.) of 1.8 is quite large, but reasonable in comparison with C_3O and C_3. J. Pety, P. Gratier, V. Guzmán, E. Roueff, M. Gerin et al., Astron. Astrophys. 2012, A68, 1-8. X. Huang, R. C. Fortenberry, T. J. Lee, Astrophys. J. Lett. 2013, 768:L25, 1-5. P. Botschwina, R. Oswald, J. Chem. Phys. 2008, 129, 044305

  20. Accurate segmentation of partially overlapping cervical cells based on dynamic sparse contour searching and GVF snake model.

    PubMed

    Guan, Tao; Zhou, Dongxiang; Liu, Yunhui

    2015-07-01

    Overlapping cells segmentation is one of the challenging topics in medical image processing. In this paper, we propose to approximately represent the cell contour as a set of sparse contour points, which can be further partitioned into two parts: the strong contour points and the weak contour points. We consider the cell contour extraction as a contour points locating problem and propose an effective and robust framework for segmentation of partially overlapping cells in cervical smear images. First, the cell nucleus and the background are extracted by a morphological filtering-based K-means clustering algorithm. Second, a gradient decomposition-based edge enhancement method is developed for enhancing the true edges belonging to the center cell. Then, a dynamic sparse contour searching algorithm is proposed to gradually locate the weak contour points in the cell overlapping regions based on the strong contour points. This algorithm involves the least squares estimation and a dynamic searching principle, and is thus effective to cope with the cell overlapping problem. Using the located contour points, the Gradient Vector Flow Snake model is finally employed to extract the accurate cell contour. Experiments have been performed on two cervical smear image datasets containing both single cells and partially overlapping cells. The high accuracy of the cell contour extraction result validates the effectiveness of the proposed method.