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Sample records for quantum master equations

  1. Quantum molecular master equations

    NASA Astrophysics Data System (ADS)

    Brechet, Sylvain D.; Reuse, Francois A.; Maschke, Klaus; Ansermet, Jean-Philippe

    2016-10-01

    We present the quantum master equations for midsize molecules in the presence of an external magnetic field. The Hamiltonian describing the dynamics of a molecule accounts for the molecular deformation and orientation properties, as well as for the electronic properties. In order to establish the master equations governing the relaxation of free-standing molecules, we have to split the molecule into two weakly interacting parts, a bath and a bathed system. The adequate choice of these systems depends on the specific physical system under consideration. Here we consider a first system consisting of the molecular deformation and orientation properties and the electronic spin properties and a second system composed of the remaining electronic spatial properties. If the characteristic time scale associated with the second system is small with respect to that of the first, the second may be considered as a bath for the first. Assuming that both systems are weakly coupled and initially weakly correlated, we obtain the corresponding master equations. They describe notably the relaxation of magnetic properties of midsize molecules, where the change of the statistical properties of the electronic orbitals is expected to be slow with respect to the evolution time scale of the bathed system.

  2. Markovian quantum master equation beyond adiabatic regime.

    PubMed

    Yamaguchi, Makoto; Yuge, Tatsuro; Ogawa, Tetsuo

    2017-01-01

    By introducing a temporal change time scale τ_{A}(t) for the time-dependent system Hamiltonian, a general formulation of the Markovian quantum master equation is given to go well beyond the adiabatic regime. In appropriate situations, the framework is well justified even if τ_{A}(t) is faster than the decay time scale of the bath correlation function. An application to the dissipative Landau-Zener model demonstrates this general result. The findings are applicable to a wide range of fields, providing a basis for quantum control beyond the adiabatic regime.

  3. Markovian quantum master equation beyond adiabatic regime

    NASA Astrophysics Data System (ADS)

    Yamaguchi, Makoto; Yuge, Tatsuro; Ogawa, Tetsuo

    2017-01-01

    By introducing a temporal change time scale τA(t ) for the time-dependent system Hamiltonian, a general formulation of the Markovian quantum master equation is given to go well beyond the adiabatic regime. In appropriate situations, the framework is well justified even if τA(t ) is faster than the decay time scale of the bath correlation function. An application to the dissipative Landau-Zener model demonstrates this general result. The findings are applicable to a wide range of fields, providing a basis for quantum control beyond the adiabatic regime.

  4. Master Equation for a Quantum Particle in a Gas

    SciTech Connect

    Hornberger, Klaus

    2006-08-11

    The equation for the quantum motion of a Brownian particle in a gaseous environment is derived by means of S-matrix theory. This quantum version of the linear Boltzmann equation accounts nonperturbatively for the quantum effects of the scattering dynamics and describes decoherence and dissipation in a unified framework. As a completely positive master equation it incorporates both the known equation for an infinitely massive Brownian particle and the classical linear Boltzmann equation as limiting cases.

  5. Expansion formulas for quantum master equations including initial correlation

    NASA Astrophysics Data System (ADS)

    Kitajima, Sachiko; Ban, Masashi; Shibata, Fumiaki

    2017-03-01

    The quantum master equation is considered for an open system initially correlated with a thermal reservoir, where the initial correlation is created by an initial preparation of a relevant system. Perturbative expansion formulas for quantum master equations are systematically derived with respect to a system-reservoir interaction. The result is applied to the dispersive JC model and the spin-boson model. In the second order approximation, the generalized Bloch equations for a spin system are found. It is shown that the effect of the initial correlation between the spin and the thermal reservoir is equivalent to an effective external field applied to the spin system.

  6. Master equation approach to transient quantum transport in nanostructures

    NASA Astrophysics Data System (ADS)

    Yang, Pei-Yun; Zhang, Wei-Min

    2017-08-01

    In this review article, we present a non-equilibrium quantum transport theory for transient electron dynamics in nanodevices based on exact Master equation derived with the path integral method in the fermion coherent-state representation. Applying the exact Master equation to nanodevices, we also establish the connection of the reduced density matrix and the transient quantum transport current with the Keldysh nonequilibrium Green functions. The theory enables us to study transient quantum transport in nanostructures with back-reaction effects from the contacts, with non-Markovian dissipation and decoherence being fully taken into account. In applications, we utilize the theory to specific quantum transport systems, a variety of quantum decoherence and quantum transport phenomena involving the non-Markovian memory effect are investigated in both transient and stationary scenarios at arbitrary initial temperatures of the contacts.

  7. Decoherence, discord, and the quantum master equation for cosmological perturbations

    NASA Astrophysics Data System (ADS)

    Hollowood, Timothy J.; McDonald, Jamie I.

    2017-05-01

    We examine environmental decoherence of cosmological perturbations in order to study the quantum-to-classical transition and the impact of noise on entanglement during inflation. Given an explicit interaction between the system and environment, we derive a quantum master equation for the reduced density matrix of perturbations, drawing parallels with quantum Brownian motion, where we see the emergence of fluctuation and dissipation terms. Although the master equation is not in Lindblad form, we see how typical solutions exhibit positivity on super-horizon scales, leading to a physically meaningful density matrix. This allows us to write down a Langevin equation with stochastic noise for the classical trajectories which emerge from the quantum system on super-horizon scales. In particular, we find that environmental decoherence increases in strength as modes exit the horizon, with the growth driven essentially by white noise coming from local contributions to environmental correlations. Finally, we use our master equation to quantify the strength of quantum correlations as captured by discord. We show that environmental interactions have a tendency to decrease the size of the discord and that these effects are determined by the relative strength of the expansion rate and interaction rate of the environment. We interpret this in terms of the competing effects of particle creation versus environmental fluctuations, which tend to increase and decrease the discord respectively.

  8. Non-Markovian quantum jump with generalized Lindblad master equation.

    PubMed

    Huang, X L; Sun, H Y; Yi, X X

    2008-10-01

    The Monte Carlo wave function method or the quantum-trajectory-jump approach is a powerful tool to study dissipative dynamics governed by the Markovian master equation, in particular for high-dimensional systems and when it is difficult to simulate directly. We extend this method to the non-Markovian case described by the generalized Lindblad master equation. Two examples to illustrate the method are presented and discussed. The results show that the method can correctly reproduce the dissipative dynamics for the system. The difference between this method and the traditional Markovian jump approach and the computational efficiency of this method is also discussed.

  9. Linear response theory for open systems: Quantum master equation approach

    NASA Astrophysics Data System (ADS)

    Ban, Masashi; Kitajima, Sachiko; Arimitsu, Toshihico; Shibata, Fumiaki

    2017-02-01

    A linear response theory for open quantum systems is formulated by means of the time-local and time-nonlocal quantum master equations, where a relevant quantum system interacts with a thermal reservoir as well as with an external classical field. A linear response function that characterizes how a relaxation process deviates from its intrinsic process by a weak external field is obtained by extracting the linear terms with respect to the external field from the quantum master equation. It consists of four parts. One represents the linear response of a quantum system when system-reservoir correlation at an initial time and correlation between reservoir states at different times are neglected. The others are correction terms due to these effects. The linear response function is compared with the Kubo formula in the usual linear response theory. To investigate the properties of the linear response of an open quantum system, an exactly solvable model for a stochastic dephasing of a two-level system is examined. Furthermore, the method for deriving the linear response function is applied for calculating two-time correlation functions of open quantum systems. It is shown that the quantum regression theorem is not valid for open quantum systems unless their reduced time evolution is Markovian.

  10. Quantum Fluctuation Relations for the Lindblad Master Equation

    NASA Astrophysics Data System (ADS)

    Chetrite, R.; Mallick, K.

    2012-08-01

    An open quantum system interacting with its environment can be modeled under suitable assumptions as a Markov process, described by a Lindblad master equation. In this work, we derive a general set of fluctuation relations for systems governed by a Lindblad equation. These identities provide quantum versions of Jarzynski-Hatano-Sasa and Crooks relations. In the linear response regime, these fluctuation relations yield a fluctuation-dissipation theorem (FDT) valid for a stationary state arbitrarily far from equilibrium. For a closed system, this FDT reduces to the celebrated Callen-Welton-Kubo formula.

  11. Post-Markovian quantum master equations from classical environment fluctuations.

    PubMed

    Budini, Adrián A

    2014-01-01

    In this paper we demonstrate that two commonly used phenomenological post-Markovian quantum master equations can be derived without using any perturbative approximation. A system coupled to an environment characterized by self-classical configurational fluctuations, the latter obeying a Markovian dynamics, defines the underlying physical model. Both Shabani-Lidar equation [A. Shabani and D. A. Lidar, Phys. Rev. A 71, 020101(R) (2005)] and its associated approximated integrodifferential kernel master equation are obtained by tracing out two different bipartite Markovian Lindblad dynamics where the environment fluctuations are taken into account by an ancilla system. Furthermore, conditions under which the non-Markovian system dynamics can be unraveled in terms of an ensemble of measurement trajectories are found. In addition, a non-Markovian quantum jump approach is formulated. Contrary to recent analysis [L. Mazzola, E. M. Laine, H. P. Breuer, S. Maniscalco, and J. Piilo, Phys. Rev. A 81, 062120 (2010)], we also demonstrate that these master equations, even with exponential memory functions, may lead to non-Markovian effects such as an environment-to-system backflow of information if the Hamiltonian system does not commutate with the dissipative dynamics.

  12. Decoherence and quantum-classical master equation dynamics.

    PubMed

    Grunwald, Robbie; Kapral, Raymond

    2007-03-21

    The conditions under which quantum-classical Liouville dynamics may be reduced to a master equation are investigated. Systems that can be partitioned into a quantum-classical subsystem interacting with a classical bath are considered. Starting with an exact non-Markovian equation for the diagonal elements of the density matrix, an evolution equation for the subsystem density matrix is derived. One contribution to this equation contains the bath average of a memory kernel that accounts for all coherences in the system. It is shown to be a rapidly decaying function, motivating a Markovian approximation on this term in the evolution equation. The resulting subsystem density matrix equation is still non-Markovian due to the fact that bath degrees of freedom have been projected out of the dynamics. Provided the computation of nonequilibrium average values or correlation functions is considered, the non-Markovian character of this equation can be removed by lifting the equation into the full phase space of the system. This leads to a trajectory description of the dynamics where each fictitious trajectory accounts for decoherence due to the bath degrees of freedom. The results are illustrated by computations of the rate constant of a model nonadiabatic chemical reaction.

  13. Nonadiabatic quantum Liouville and master equations in the adiabatic basis.

    PubMed

    Jang, Seogjoo

    2012-12-14

    A compact form of nonadiabatic molecular Hamiltonian in the basis of adiabatic electronic states and nuclear position states is presented. The Hamiltonian, which includes both the first and the second derivative couplings, is hermitian and thus leads to a standard expression for the quantum Liouville equation for the density operator. With the application of a projection operator technique, a quantum master equation for the diagonal components of the density operator is derived. Under the assumption that nuclear states are much more short ranged compared to electronic states and assuming no singularity, a semi-adiabatic approximation is invoked, which results in expressions for the nonadiabatic molecular Hamiltonian and the quantum Liouville equation that are much more amenable to advanced quantum dynamics calculation. The semi-adiabatic approximation is also applied to a resonance energy transfer system consisting of a donor and an acceptor interacting via Coulomb terms, and explicit detailed expressions for exciton-bath Hamiltonian including all the non-adiabatic terms are derived.

  14. Nonadiabatic quantum Liouville and master equations in the adiabatic basis

    SciTech Connect

    Jang, Seogjoo

    2012-12-14

    A compact form of nonadiabatic molecular Hamiltonian in the basis of adiabatic electronic states and nuclear position states is presented. The Hamiltonian, which includes both the first and the second derivative couplings, is Hermitian and thus leads to a standard expression for the quantum Liouville equation for the density operator. With the application of a projection operator technique, a quantum master equation for the diagonal components of the density operator is derived. Under the assumption that nuclear states are much more short ranged compared to electronic states and assuming no singularity, a semi-adiabatic approximation is invoked, which results in expressions for the nonadiabatic molecular Hamiltonian and the quantum Liouville equation that are much more amenable to advanced quantum dynamics calculation. The semi-adiabatic approximation is also applied to a resonance energy transfer system consisting of a donor and an acceptor interacting via Coulomb terms, and explicit detailed expressions for exciton-bath Hamiltonian including all the non-adiabatic terms are derived.

  15. Fokker-Planck quantum master equation for mixed quantum-semiclassical dynamics.

    PubMed

    Ding, Jin-Jin; Wang, Yao; Zhang, Hou-Dao; Xu, Rui-Xue; Zheng, Xiao; Yan, YiJing

    2017-01-14

    We revisit Caldeira-Leggett's quantum master equation representing mixed quantum-classical theory, but with limited applications. Proposed is a Fokker-Planck quantum master equation theory, with a generic bi-exponential correlation function description on semiclassical Brownian oscillators' environments. The new theory has caustic terms that bridge between the quantum description on primary systems and the semiclassical or quasi-classical description on environments. Various parametrization schemes, both analytical and numerical, for the generic bi-exponential environment bath correlation functions are proposed and scrutinized. The Fokker-Planck quantum master equation theory is of the same numerical cost as the original Caldeira-Leggett's approach but acquires a significantly broadened validity and accuracy range, as illustrated against the exact dynamics on model systems in quantum Brownian oscillators' environments, at moderately low temperatures.

  16. 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.

  17. Number-resolved master equation approach to quantum measurement and quantum transport

    NASA Astrophysics Data System (ADS)

    Li, Xin-Qi

    2016-08-01

    In addition to the well-known Landauer-Büttiker scattering theory and the nonequilibrium Green's function technique for mesoscopic transports, an alternative (and very useful) scheme is quantum master equation approach. In this article, we review the particle-number ( n)-resolved master equation ( n-ME) approach and its systematic applications in quantum measurement and quantum transport problems. The n-ME contains rich dynamical information, allowing efficient study of topics such as shot noise and full counting statistics analysis. Moreover, we also review a newly developed master equation approach (and its n-resolved version) under self-consistent Born approximation. The application potential of this new approach is critically examined via its ability to recover the exact results for noninteracting systems under arbitrary voltage and in presence of strong quantum interference, and the challenging non-equilibrium Kondo effect.

  18. Symmetry of bilinear master equations for a quantum oscillator

    NASA Astrophysics Data System (ADS)

    Tay, B. A.

    2017-02-01

    We study the most general continuous transformation on the generators of bilinear master equations of a quantum oscillator. We find that transformation operators that preserve the hermiticity of density operators and conserve the probability of reduced dynamics should be adjoint-symmetric, and they are not limited to the pure product of unitary operators in the bra and ket space but could be a mixture of them. We need to include the more general transformation operators to explore the full symmetry of generic reduced dynamics. We discuss how the operators are related to those considered in previous works, and illustrate how they leave the reduced dynamics form invariant, or map one into the other. The positive semidefinite requirement on the density operator can be imposed to give a valid range of transformation parameters.

  19. Quantum master equation for dephasing of a two-level system with an initial correlation

    SciTech Connect

    Ban, Masashi

    2009-12-15

    Exact quantum master equation is derived for dephasing of a two-level system, which is an homogeneous time-convolutionless equation even though there is an initial correlation between a two-level system and a thermal reservoir. The result is compared with the quantum master equation derived by means of the projection operator method. Furthermore, the effects of the initial correlation on the dephasing process are examined.

  20. Communications: A nonperturbative quantum master equation approach to charge carrier transport in organic molecular crystals.

    PubMed

    Wang, Dong; Chen, Liping; Zheng, Renhui; Wang, Linjun; Shi, Qiang

    2010-02-28

    We present a nonperturbative quantum master equation to investigate charge carrier transport in organic molecular crystals based on the Liouville space hierarchical equations of motion method, which extends the previous stochastic Liouville equation and generalized master equation methods to a full quantum treatment of the electron-phonon coupling. Diffusive motion of charge carriers in a one-dimensional model in the presence of nonlocal electron-phonon coupling was studied, and two different charge carrier diffusion mechanisms are observed for large and small average intermolecular couplings. The new method can also find applications in calculating spectra and energy transfer in various types of quantum aggregates where the perturbative treatments fail.

  1. Exact non-Markovian master equations for multiple qubit systems: Quantum-trajectory approach

    NASA Astrophysics Data System (ADS)

    Chen, Yusui; You, J. Q.; Yu, Ting

    2014-11-01

    A wide class of exact master equations for a multiple qubit system can be explicitly constructed by using the corresponding exact non-Markovian quantum-state diffusion equations. These exact master equations arise naturally from the quantum decoherence dynamics of qubit system as a quantum memory coupled to a collective colored noisy source. The exact master equations are also important in optimal quantum control, quantum dissipation, and quantum thermodynamics. In this paper, we show that the exact non-Markovian master equation for a dissipative N -qubit system can be derived explicitly from the statistical average of the corresponding non-Markovian quantum trajectories. We illustrated our general formulation by an explicit construction of a three-qubit system coupled to a non-Markovian bosonic environment. This multiple qubit master equation offers an accurate time evolution of quantum systems in various domains, and paves the way to investigate the memory effect of an open system in a non-Markovian regime without any approximation.

  2. Non-equilibrium effects upon the non-Markovian Caldeira-Leggett quantum master equation

    SciTech Connect

    Bolivar, A.O.

    2011-05-15

    Highlights: > Classical Brownian motion described by a non-Markovian Fokker-Planck equation. > Quantization process. > Quantum Brownian motion described by a non-Markovian Caldeira-Leggett equation. > A non-equilibrium quantum thermal force is predicted. - Abstract: We obtain a non-Markovian quantum master equation directly from the quantization of a non-Markovian Fokker-Planck equation describing the Brownian motion of a particle immersed in a generic environment (e.g. a non-thermal fluid). As far as the especial case of a heat bath comprising of quantum harmonic oscillators is concerned, we derive a non-Markovian Caldeira-Leggett master equation on the basis of which we work out the concept of non-equilibrium quantum thermal force exerted by the harmonic heat bath upon the Brownian motion of a free particle. The classical limit (or dequantization process) of this sort of non-equilibrium quantum effect is scrutinized, as well.

  3. Calculating work in weakly driven quantum master equations: Backward and forward equations

    NASA Astrophysics Data System (ADS)

    Liu, Fei

    2016-01-01

    I present a technical report indicating that the two methods used for calculating characteristic functions for the work distribution in weakly driven quantum master equations are equivalent. One involves applying the notion of quantum jump trajectory [Phys. Rev. E 89, 042122 (2014), 10.1103/PhysRevE.89.042122], while the other is based on two energy measurements on the combined system and reservoir [Silaev et al., Phys. Rev. E 90, 022103 (2014), 10.1103/PhysRevE.90.022103]. These represent backward and forward methods, respectively, which adopt a very similar approach to that of the Kolmogorov backward and forward equations used in classical stochastic theory. The microscopic basis for the former method is also clarified. In addition, a previously unnoticed equality related to the heat is also revealed.

  4. Efficient steady-state solver for hierarchical quantum master equations

    NASA Astrophysics Data System (ADS)

    Zhang, Hou-Dao; Qiao, Qin; Xu, Rui-Xue; Zheng, Xiao; Yan, YiJing

    2017-07-01

    Steady states play pivotal roles in many equilibrium and non-equilibrium open system studies. Their accurate evaluations call for exact theories with rigorous treatment of system-bath interactions. Therein, the hierarchical equations-of-motion (HEOM) formalism is a nonperturbative and non-Markovian quantum dissipation theory, which can faithfully describe the dissipative dynamics and nonlinear response of open systems. Nevertheless, solving the steady states of open quantum systems via HEOM is often a challenging task, due to the vast number of dynamical quantities involved. In this work, we propose a self-consistent iteration approach that quickly solves the HEOM steady states. We demonstrate its high efficiency with accurate and fast evaluations of low-temperature thermal equilibrium of a model Fenna-Matthews-Olson pigment-protein complex. Numerically exact evaluation of thermal equilibrium Rényi entropies and stationary emission line shapes is presented with detailed discussion.

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

    PubMed

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

    2015-12-03

    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.

  6. A C + library using quantum trajectories to solve quantum master equations

    NASA Astrophysics Data System (ADS)

    Schack, Rüdiger; Brun, Todd A.

    1997-05-01

    Quantum trajectory methods can be used for a wide range of open quantum systems to solve the master equation by unravelling the density operator evolution into individual stochastic trajectories in Hilbert space. This C++ class library offers a choice of integration algorithms for three important unravellings of the master equation. Different physical systems are modelled by different Hamiltonians and environment operators. The program achieves flexibility and user friendliness, without sacrificing execution speed, through the way it represents operators and states in Hilbert space. Primary operators, implemented in the form of simple routines acting on single degrees of freedom, can be used to build up arbitrarily complex operators in product Hilbert spaces with arbitrary numbers of components. Standard algebraic notation is used to build operators and to perform arithmetic operations on operators and states. States can be represented in a local moving basis, often leading to dramatic savings of computing resources. The state and operator classes are very general and can be used independently of the quantum trajectory algorithms. Only a rudimentary knowledge of C++ is required to use this package. The package illustrates how computational physics can profit from object-oriented programming concepts like inheritance.

  7. Quantum transport under ac drive from the leads: A Redfield quantum master equation approach

    NASA Astrophysics Data System (ADS)

    Purkayastha, Archak; Dubi, Yonatan

    2017-08-01

    Evaluating the time-dependent dynamics of driven open quantum systems is relevant for a theoretical description of many systems, including molecular junctions, quantum dots, cavity-QED experiments, cold atoms experiments, and more. Here, we formulate a rigorous microscopic theory of an out-of-equilibrium open quantum system of noninteracting particles on a lattice weakly coupled bilinearly to multiple baths and driven by periodically varying thermodynamic parameters like temperature and chemical potential of the bath. The particles can be either bosonic or fermionic and the lattice can be of any dimension and geometry. Based on the Redfield quantum master equation under Born-Markov approximation, we derive a linear differential equation for an equal time two point correlation matrix, sometimes also called a single-particle density matrix, from which various physical observables, for example, current, can be calculated. Various interesting physical effects, such as resonance, can be directly read off from the equations. Thus, our theory is quite general and gives quite transparent and easy-to-calculate results. We validate our theory by comparing with exact numerical simulations. We apply our method to a generic open quantum system, namely, a double quantum dot coupled to leads with modulating chemical potentials. The two most important experimentally relevant insights from this are as follows: (i) Time-dependent measurements of current for symmetric oscillating voltages (with zero instantaneous voltage bias) can point to the degree of asymmetry in the system-bath coupling and (ii) under certain conditions time-dependent currents can exceed time-averaged currents by several orders of magnitude, and can therefore be detected even when the average current is below the measurement threshold.

  8. Closed description of arbitrariness in resolving quantum master equation

    NASA Astrophysics Data System (ADS)

    Batalin, Igor A.; Lavrov, Peter M.

    2016-07-01

    In the most general case of the Delta exact operator valued generators constructed of an arbitrary Fermion operator, we present a closed solution for the transformed master action in terms of the original master action in the closed form of the corresponding path integral. We show in detail how that path integral reduces to the known result in the case of being the Delta exact generators constructed of an arbitrary Fermion function.

  9. Time-driven quantum master equations and their compatibility with the fluctuation dissipation theorem

    NASA Astrophysics Data System (ADS)

    Flakowski, Jérôme; Osmanov, Maksym; Taj, David; Ã-ttinger, Hans Christian

    2014-10-01

    We contribute to a long-standing debate on the supposed failure of the fluctuation dissipation theorem (FDT) for the Davies master equation (DME), an important class of Lindblad quantum master equations, describing time-driven quantum systems weakly coupled to a heat bath. First we propose two simple and natural criteria on the driving which guarantee compatibility with the FDT. We show through our setting that, contrary to what is often stated in the literature, the DME is fully compatible with the FDT. We thus argue that the cause of the dispute lies in the adopted perturbation scheme, rather than in the Lindblad character of the master equation itself. We confirm our statement by proving that the Grabert master equation, first proposed by Grabert [Projection Operator Techniques in Nonequilibrium Statistical Mechanics (Springer, Berlin, 1982)] as an alternative linear dynamics fulfilling the FDT, is nothing else than the incriminated DME. Our criteria for the FDT can also be used in the analysis of the nonlinear thermodynamical master equation, first obtained in the Brownian motion limit [H. Grabert, Z. Phys. B 49, 161 (1982), 10.1007/BF01314753] and later independently rediscovered and generalized on purely thermodynamic grounds [H. C. Öttinger, Europhys. Lett. 94, 10006 (2011), 10.1209/0295-5075/94/10006].

  10. Exact analytical solutions to the master equation of quantum Brownian motion for a general environment

    SciTech Connect

    Fleming, C.H.; Roura, Albert; Hu, B.L.

    2011-05-15

    Research Highlights: > We study the model of a quantum oscillator linearly coupled to a bath of oscillators. > We derive the master equation and solutions for general spectra and temperatures. > We generalize to cases with an external force and arbitrary number of oscillators. > Other derivations have incorrect diffusion and force response for nonlocal damping. > We give exact results for ohmic, sub-ohmic and supra-ohmic environments. - Abstract: We revisit the model of a quantum Brownian oscillator linearly coupled to an environment of quantum oscillators at finite temperature. By introducing a compact and particularly well-suited formulation, we give a rather quick and direct derivation of the master equation and its solutions for general spectral functions and arbitrary temperatures. The flexibility of our approach allows for an immediate generalization to cases with an external force and with an arbitrary number of Brownian oscillators. More importantly, we point out an important mathematical subtlety concerning boundary-value problems for integro-differential equations which led to incorrect master equation coefficients and impacts on the description of nonlocal dissipation effects in all earlier derivations. Furthermore, we provide explicit, exact analytical results for the master equation coefficients and its solutions in a wide variety of cases, including ohmic, sub-ohmic and supra-ohmic environments with a finite cut-off.

  11. The Quadrature Master Equations

    NASA Astrophysics Data System (ADS)

    Hassan, N. J.; Pourdarvish, A.; Sadeghi, J.; Olaomi, J. O.

    2017-04-01

    In this paper, we derive the non-Markovian stochastic equation of motion (SEM) and master equations (MEs) for the open quantum system by using the non-Markovian stochastic Schrödinger equations (SSEs) for the quadrature unraveling in linear and nonlinear cases. The SSEs for quadrature unraveling arise as a special case of a quantum system. Also we derive the Markovian SEM and ME by using linear and nonlinear Itô SSEs for the measurement probabilities. In linear non-Markovian case, we calculate the convolutionless linear quadrature non-Markovian SEM and ME. We take advantage from example and show that corresponding theory.

  12. Solutions to Master equations of quantum Brownian motion in a general environment with external force

    SciTech Connect

    Roura, Albert; Fleming, C H; Hu, B L

    2008-01-01

    We revisit the model of a system made up of a Brownian quantum oscillator linearly coupled to an environment made up of many quantum oscillators at finite temperature. We show that the HPZ master equation for the reduced density matrix derived earlier [B.L. Hu, J.P. Paz, Y. Zhang, Phys. Rev. D 45, 2843 (1992)] has incorrectly specified coefficients for the case of nonlocal dissipation. We rederive the QBM master equation, correctly specifying all coefficients, and determine the position uncertainty to be free of excessive cutoff sensitivity. Our coefficients and solutions are reduced entirely to contour integration for analytic spectra at arbitrary temperature, coupling strength, and cut-off. As an illustration we calculate the master equation coefficients and solve the master equation for ohmic coupling (with finite cutoff) and example supra-ohmic and sub-ohmic spectral densities. We determine the effect of an external force on the quantum oscillator and also show that our representation of the master equation and solutions naturally extends to a system of multiple oscillators bilinearly coupled to themselves and the bath in arbitrary fashion. This produces a formula for investigating the standard quantum limit which is central to addressing many theoretical issues in macroscopic quantum phenomena and experimental concerns related to low temperature precision measurements. We find that in a dissipative environment, all initial states settle down to a Gaussian density matrix whose covariance is determined by the thermal reservoir and whose mean is determined by the external force. We specify the thermal covariance for the spectral densities we explore.

  13. Biorthonormal eigenbasis of a Markovian master equation for the quantum Brownian motion

    SciTech Connect

    Tay, B. A.; Petrosky, T.

    2008-11-15

    The solution to a quantum Markovian master equation of a harmonic oscillator weakly coupled to a thermal reservoir is investigated as a non-Hermitian eigenvalue problem in space coordinates. In terms of a pair of quantum action-angle variables, the equation becomes separable and a complete set of biorthogonal eigenfunctions can be constructed. Properties of quantum states, such as the change in the quantum coherence length, damping in the motion, and disappearance of the spatial interference pattern, can then be described as the decay of the nonequilibrium modes in the eigenbasis expansion. It is found that the process of gaining quantum coherence from the environment takes a longer time than the opposite process of losing quantum coherence to the environment. An estimate of the time scales of these processes is obtained.

  14. Continuous Time Open Quantum Random Walks and Non-Markovian Lindblad Master Equations

    NASA Astrophysics Data System (ADS)

    Pellegrini, Clément

    2014-02-01

    A new type of quantum random walks, called Open Quantum Random Walks, has been developed and studied in Attal et al. (Open quantum random walks, preprint) and (Central limit theorems for open quantum random walks, preprint). In this article we present a natural continuous time extension of these Open Quantum Random Walks. This continuous time version is obtained by taking a continuous time limit of the discrete time Open Quantum Random Walks. This approximation procedure is based on some adaptation of Repeated Quantum Interactions Theory (Attal and Pautrat in Annales Henri Poincaré Physique Théorique 7:59-104, 2006) coupled with the use of correlated projectors (Breuer in Phys Rev A 75:022103, 2007). The limit evolutions obtained this way give rise to a particular type of quantum master equations. These equations appeared originally in the non-Markovian generalization of the Lindblad theory (Breuer in Phys Rev A 75:022103, 2007). We also investigate the continuous time limits of the quantum trajectories associated with Open Quantum Random Walks. We show that the limit evolutions in this context are described by jump stochastic differential equations. Finally we present a physical example which can be described in terms of Open Quantum Random Walks and their associated continuous time limits.

  15. Exact master equation and quantum decoherence of two coupled harmonic oscillators in a general environment.

    PubMed

    Chou, Chung-Hsien; Yu, Ting; Hu, B L

    2008-01-01

    In this paper we derive an exact master equation for two coupled quantum harmonic oscillators interacting via bilinear coupling with a common environment at arbitrary temperature made up of many harmonic oscillators with a general spectral density function. We first show a simple derivation based on the observation that the two harmonic oscillator model can be effectively mapped into that of a single harmonic oscillator in a general environment plus a free harmonic oscillator. Since the exact one harmonic oscillator master equation is available [B. L. Hu, J. P. Paz, and Y. Zhang, Phys. Rev. D 45, 2843 (1992)], the exact master equation with all its coefficients for this two harmonic oscillator model can be easily deduced from the known results of the single harmonic oscillator case. In the second part we give an influence functional treatment of this model and provide explicit expressions for the evolutionary operator of the reduced density matrix which are useful for the study of decoherence and disentanglement issues. We show three applications of this master equation: on the decoherence and disentanglement of two harmonic oscillators due to their interaction with a common environment under Markovian approximation, and a derivation of the uncertainty principle at finite temperature for a composite object, modeled by two interacting harmonic oscillators. The exact master equation for two, and its generalization to N, harmonic oscillators interacting with a general environment are expected to be useful for the analysis of quantum coherence, entanglement, fluctuations, and dissipation of mesoscopic objects toward the construction of a theoretical framework for macroscopic quantum phenomena.

  16. Effective field theory during inflation: Reduced density matrix and its quantum master equation

    NASA Astrophysics Data System (ADS)

    Boyanovsky, D.

    2015-07-01

    We study the power spectrum of super-Hubble fluctuations of an inflatonlike scalar field, the "system," coupled to another scalar field, the "environment" during de Sitter inflation. We obtain the reduced density matrix for the inflaton fluctuations by integrating out the environmental degrees of freedom. These are considered to be massless and conformally coupled to gravity as a proxy to describe degrees of freedom that remain sub-Hubble all throughout inflation. The time evolution of the density matrix is described by a quantum master equation, which describes the decay of the vacuum state, the production of particles and correlated pairs and quantum entanglement between super and sub-Hubble degrees of freedom. The quantum master equation provides a nonperturbative resummation of secular terms from self-energy (loop) corrections to the inflaton fluctuations. In the case studied here these are Sudakov-type double logarithms which result in the decay of the power spectrum of inflaton fluctuations upon horizon crossing with a concomitant violation of scale invariance. The reduced density matrix and its quantum master equation furnish a powerful nonperturbative framework to study the effective field theory of long wavelength fluctuations by tracing short wavelength degrees of freedom.

  17. Capture process in nuclear reactions with a quantum master equation

    SciTech Connect

    Sargsyan, V. V.; Kanokov, Z.; Adamian, G. G.; Antonenko, N. V.; Scheid, W.

    2009-09-15

    Projectile-nucleus capture by a target nucleus at bombarding energies in the vicinity of the Coulomb barrier is treated with the reduced-density-matrix formalism. The effects of dissipation and fluctuations on the capture process are taken self-consistently into account within the quantum model suggested. The excitation functions for the capture in the reactions {sup 16}O, {sup 19}F, {sup 26}Mg, {sup 28}Si, {sup 32,34,36,38}S, {sup 40,48}Ca, {sup 50}Ti, {sup 52}Cr+{sup 208}Pb with spherical nuclei are calculated and compared with the experimental data. At bombarding energies about (15-25) MeV above the Coulomb barrier the maximum of capture cross section is revealed for the {sup 58}Ni+{sup 208}Pb reaction.

  18. Improved master equation approach to quantum transport: from Born to self-consistent Born approximation.

    PubMed

    Jin, Jinshuang; Li, Jun; Liu, Yu; Li, Xin-Qi; Yan, YiJing

    2014-06-28

    Beyond the second-order Born approximation, we propose an improved master equation approach to quantum transport under self-consistent Born approximation. The basic idea is to replace the free Green's function in the tunneling self-energy diagram by an effective reduced propagator under the Born approximation. This simple modification has remarkable consequences. It not only recovers the exact results for quantum transport through noninteracting systems under arbitrary voltages, but also predicts the challenging nonequilibrium Kondo effect. Compared to the nonequilibrium Green's function technique that formulates the calculation of specific correlation functions, the master equation approach contains richer dynamical information to allow more efficient studies for such as the shot noise and full counting statistics.

  19. Partial secular Bloch-Redfield master equation for incoherent excitation of multilevel quantum systems

    SciTech Connect

    Tscherbul, Timur V. Brumer, Paul

    2015-03-14

    We present an efficient theoretical method for calculating the time evolution of the density matrix of a multilevel quantum system weakly interacting with incoherent light. The method combines the Bloch-Redfield theory with a partial secular approximation for one-photon coherences, resulting in a master equation that explicitly exposes the reliance on transition rates and the angles between transition dipole moments in the energy basis. The partial secular Bloch-Redfield master equation allows an unambiguous distinction between the regimes of quantum coherent vs. incoherent energy transfer under incoherent light illumination. The fully incoherent regime is characterized by orthogonal transition dipole moments in the energy basis, leading to a dynamical evolution governed by a coherence-free Pauli-type master equation. The coherent regime requires non-orthogonal transition dipole moments in the energy basis and leads to the generation of noise-induced quantum coherences and population-to-coherence couplings. As a first application, we consider the dynamics of excited state coherences arising under incoherent light excitation from a single ground state and observe population-to-coherence transfer and the formation of non-equilibrium quasisteady states in the regime of small excited state splitting. Analytical expressions derived earlier for the V-type system [T. V. Tscherbul and P. Brumer, Phys. Rev. Lett. 113, 113601 (2014)] are found to provide a nearly quantitative description of multilevel excited-state populations and coherences in both the small- and large-molecule limits.

  20. Polaronic quantum master equation theory of inelastic and coherent resonance energy transfer for soft systems

    SciTech Connect

    Yang Lei; Devi, Murali; Jang, Seogjoo

    2012-07-14

    This work extends the theory of coherent resonance energy transfer [S. Jang, J. Chem. Phys. 131, 164101 (2009)] by including quantum mechanical inelastic effects due to modulation of donor-acceptor electronic coupling. Within the approach of the second order time local quantum master equation (QME) in the polaron picture and under the assumption that the bath degrees of freedom modulating the electronic coupling are independent of other modes, a general time evolution equation for the reduced system density operator is derived. Detailed expressions for the relaxation operators and inhomogeneous terms of the QME are then derived for three specific models of modulation in distance, axial angle, and dihedral angle, which are all approximated by harmonic oscillators. Numerical tests are conducted for a set of model parameters. Model calculation shows that the torsional modulation can make significant contribution to the relaxation and dephasing mechanisms.

  1. Solutions of generic bilinear master equations for a quantum oscillator-Positive and factorized conditions on stationary states

    NASA Astrophysics Data System (ADS)

    Tay, B. A.

    2017-07-01

    We obtain the solutions of the generic bilinear master equation for a quantum oscillator with constant coefficients in the Gaussian form. The well-behavedness and positive semidefiniteness of the stationary states could be characterized by a three-dimensional Minkowski vector. By requiring the stationary states to satisfy a factorized condition, we obtain a generic class of master equations that includes the well-known ones and their generalizations, some of which are completely positive. A further subset of the master equations with the Gibbs states as stationary states is also obtained. For master equations with not completely positive generators, an analysis on the stationary states for a given initial state suggests conditions on the coefficients of the master equations that generate positive evolution.

  2. Application of quantum master equation for long-term prognosis of asset-prices

    NASA Astrophysics Data System (ADS)

    Khrennikova, Polina

    2016-05-01

    This study combines the disciplines of behavioral finance and an extension of econophysics, namely the concepts and mathematical structure of quantum physics. We apply the formalism of quantum theory to model the dynamics of some correlated financial assets, where the proposed model can be potentially applied for developing a long-term prognosis of asset price formation. At the informational level, the asset price states interact with each other by the means of a "financial bath". The latter is composed of agents' expectations about the future developments of asset prices on the finance market, as well as financially important information from mass-media, society, and politicians. One of the essential behavioral factors leading to the quantum-like dynamics of asset prices is the irrationality of agents' expectations operating on the finance market. These expectations lead to a deeper type of uncertainty concerning the future price dynamics of the assets, than given by a classical probability theory, e.g., in the framework of the classical financial mathematics, which is based on the theory of stochastic processes. The quantum dimension of the uncertainty in price dynamics is expressed in the form of the price-states superposition and entanglement between the prices of the different financial assets. In our model, the resolution of this deep quantum uncertainty is mathematically captured with the aid of the quantum master equation (its quantum Markov approximation). We illustrate our model of preparation of a future asset price prognosis by a numerical simulation, involving two correlated assets. Their returns interact more intensively, than understood by a classical statistical correlation. The model predictions can be extended to more complex models to obtain price configuration for multiple assets and portfolios.

  3. Accuracy of perturbative master equations.

    PubMed

    Fleming, C H; Cummings, N I

    2011-03-01

    We consider open quantum systems with dynamics described by master equations that have perturbative expansions in the system-environment interaction. We show that, contrary to intuition, full-time solutions of order-2n accuracy require an order-(2n+2) master equation. We give two examples of such inaccuracies in the solutions to an order-2n master equation: order-2n inaccuracies in the steady state of the system and order-2n positivity violations. We show how these arise in a specific example for which exact solutions are available. This result has a wide-ranging impact on the validity of coupling (or friction) sensitive results derived from second-order convolutionless, Nakajima-Zwanzig, Redfield, and Born-Markov master equations.

  4. Generalized quantum master equations in and out of equilibrium: When can one win?

    NASA Astrophysics Data System (ADS)

    Kelly, Aaron; Montoya-Castillo, Andrés; Wang, Lu; Markland, Thomas E.

    2016-05-01

    Generalized quantum master equations (GQMEs) are an important tool in modeling chemical and physical processes. For a large number of problems, it has been shown that exact and approximate quantum dynamics methods can be made dramatically more efficient, and in the latter case more accurate, by proceeding via the GQME formalism. However, there are many situations where utilizing the GQME approach with an approximate method has been observed to return the same dynamics as using that method directly. Here, for systems both in and out of equilibrium, we provide a more detailed understanding of the conditions under which using an approximate method can yield benefits when combined with the GQME formalism. In particular, we demonstrate the necessary manipulations, which are satisfied by exact quantum dynamics, that are required to recast the memory kernel in a form that can be analytically shown to yield the same result as a direct application of the dynamics regardless of the approximation used. By considering the connections between these forms of the kernel, we derive the conditions that approximate methods must satisfy if they are to offer different results when used in conjunction with the GQME formalism. These analytical results thus provide new insights as to when proceeding via the GQME approach can be used to improve the accuracy of simulations.

  5. Wave-function approach to Master equations for quantum transport and measurement

    NASA Astrophysics Data System (ADS)

    Gurvitz, Shmuel

    2017-08-01

    This paper presents a comprehensive review of the wave-function approach for derivation of the numberresolved Master equations, used for description of transport and measurement in mesoscopic systems. The review contains important amendments, clarifying subtle points in derivation of the Master equations and their validity. This completes the earlier works on the subject. It is demonstrated that the derivation does not assume weak coupling with the environment and reservoirs, but needs only high bias condition. This condition is very essential for validity of the Markovian Master equations, widely used for a phenomenological description of different physical processes.

  6. Retrodictive derivation of the radical-ion-pair master equation and Monte Carlo simulation with single-molecule quantum trajectories

    NASA Astrophysics Data System (ADS)

    Kritsotakis, M.; Kominis, I. K.

    2014-10-01

    Radical-ion-pair reactions, central in photosynthesis and the avian magnetic compass mechanism, have been recently shown to be a paradigm system for applying quantum information science in a biochemical setting. The fundamental quantum master equation describing radical-ion-pair reactions is still under debate. Here we use quantum retrodiction to formally refine the theory put forward in the paper by Kominis [I. K. Kominis, Phys. Rev. E 83, 056118 (2011), 10.1103/PhysRevE.83.056118]. We also provide a rigorous analysis of the measure of singlet-triplet coherence required for deriving the radical-pair master equation. A Monte Carlo simulation with single-molecule quantum trajectories supports the self-consistency of our approach.

  7. 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.

  8. 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

    2015-03-07

    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.

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

    NASA Astrophysics Data System (ADS)

    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.

  10. Quantum filtering of a thermal master equation with a purified reservoir

    NASA Astrophysics Data System (ADS)

    Genoni, Marco G.; Mancini, Stefano; Wiseman, Howard M.; Serafini, Alessio

    2014-12-01

    We consider a system subject to a quantum optical master equation at finite temperature and study a class of conditional dynamics obtained by monitoring its totally or partially purified environment. More specifically, drawing from the notion that the thermal state of the environment may be regarded as the local state of a lossy and noisy two-mode squeezed state, we consider conditional dynamics ("unravellings") resulting from the homodyne detection of the two modes of such a state. Thus, we identify a class of unravellings parametrized by the loss rate suffered by the environmental two-mode state, which interpolate between direct detection of the environmental mode alone (occurring for total loss, whereby no correlation between the two environmental modes is left) and full access to the purification of the bath (occurring when no loss is acting and the two-mode state of the environment is pure). We hence show that, while direct detection of the bath is not able to reach the maximal steady-state squeezing allowed by general-dyne unravellings, such optimal values can be obtained when a fully purified bath is accessible. More generally we show that, within our framework, any degree of access to the bath purification improves the performance of filtering protocols in terms of achievable squeezing and entanglement.

  11. Thermal Decomposition of NCN: Shock-Tube Study, Quantum Chemical Calculations, and Master-Equation Modeling.

    PubMed

    Busch, Anna; González-García, Núria; Lendvay, György; Olzmann, Matthias

    2015-07-16

    The thermal decomposition of cyanonitrene, NCN, was studied behind reflected shock waves in the temperature range 1790-2960 K at pressures near 1 and 4 bar. Highly diluted mixtures of NCN3 in argon were shock-heated to produce NCN, and concentration-time profiles of C atoms as reaction product were monitored with atomic resonance absorption spectroscopy at 156.1 nm. Calibration was performed with methane pyrolysis experiments. Rate coefficients for the reaction (3)NCN + M → (3)C + N2 + M (R1) were determined from the initial slopes of the C atom concentration-time profiles. Reaction R1 was found to be in the low-pressure regime at the conditions of the experiments. The temperature dependence of the bimolecular rate coefficient can be expressed with the following Arrhenius equation: k1(bim) = (4.2 ± 2.1) × 10(14) exp[-242.3 kJ mol(-1)/(RT)] cm(3) mol(-1) s(-1). The rate coefficients were analyzed by using a master equation with specific rate coefficients from RRKM theory. The necessary molecular data and energies were calculated with quantum chemical methods up to the CCSD(T)/CBS//CCSD/cc-pVTZ level of theory. From the topography of the potential energy surface, it follows that reaction R1 proceeds via isomerization of NCN to CNN and subsequent C-N bond fission along a collinear reaction coordinate without a tight transition state. The calculations reproduce the magnitude and temperature dependence of the rate coefficient and confirm that reaction R1 is in the low-pressure regime under our experimental conditions.

  12. Sharp peaks in the conductance of a double quantum dot and a quantum-dot spin valve at high temperatures: A hierarchical quantum master equation approach

    NASA Astrophysics Data System (ADS)

    Wenderoth, S.; Bätge, J.; Härtle, R.

    2016-09-01

    We study sharp peaks in the conductance-voltage characteristics of a double quantum dot and a quantum dot spin valve that are located around zero bias. The peaks share similarities with a Kondo peak but can be clearly distinguished, in particular as they occur at high temperatures. The underlying physical mechanism is a strong current suppression that is quenched in bias-voltage dependent ways by exchange interactions. Our theoretical results are based on the quantum master equation methodology, including the Born-Markov approximation and a numerically exact, hierarchical scheme, which we extend here to the spin-valve case. The comparison of exact and approximate results allows us to reveal the underlying physical mechanisms, the role of first-, second- and beyond-second-order processes and the robustness of the effect.

  13. Quantum chemical and RRKM/master equation studies of isoprene ozonolysis: Methacrolein and methacrolein oxide

    NASA Astrophysics Data System (ADS)

    Kuwata, Keith T.; Valin, Lukas C.

    2008-01-01

    Methacrolein is a major product of isoprene ozonolysis, and methacrolein oxide is an important ozonolysis intermediate. We use CBS-QB3 and RRKM/master equation calculations to characterize all methacrolein formation pathways and all the unimolecular reactions of methacrolein oxide. Our predicted methacrolein yield agrees with experiment if we assume that all of the dioxirane formed from methacrolein oxide decomposes to methacrolein. The vinyl group of methacrolein oxide allows the species to cyclize to a dioxole with a reaction barrier lower than the barriers to either hydroperoxide or dioxirane formation. Two dioxole derivatives, 1,2-epoxy-2-methyl-3-propanal and 2-methyl-3-oxopropanal, should be measurable products of isoprene ozonolysis.

  14. Stochastically averaged master equation for a quantum-dynamic system interacting with a thermal bath

    NASA Astrophysics Data System (ADS)

    Petrov, E. G.; Teslenko, V. I.; Goychuk, I. A.

    1994-05-01

    The methods of nonequilibrium density-matrix and coarse-temporal conception are used to obtain the kinetic equation for the parameters γnm(t)=Sp[ρ^(t)||n>quantum-dynamic system (QDS) interacting with a thermal bath and external stochastic field. It is important that the stochastic field is taken exactly into consideration. For diagonal QDS parameters γnn(t) this equation is reduced to the generalized Pauli equation (GPE) with stochastic time-dependent coefficients wnm(t). Special attention is given to the procedure of averaging over stochastic processes. It is shown that after averaging over energy fluctuations affected by the stochastic field, in the first cumulant approximation in terms of stochastic processes wnm(t), the GPE is transformed to the Pauli equation for the QDS state population Pn(t)=<γnn(t)>f. As an example, the relaxation behavior of a two-level system interacting with a dichotomous field (dichotomous Markovian process of kangaroo type) and a harmonic oscillator coupled with a thermal bath is considered. It is shown that the probability of relaxation transitions between energy levels may be changed by several orders of magnitude under the influence of the dichotomous field.

  15. Deterministic submanifolds and analytic solution of the quantum stochastic differential master equation describing a monitored qubit

    NASA Astrophysics Data System (ADS)

    Sarlette, Alain; Rouchon, Pierre

    2017-06-01

    This paper studies the stochastic differential equation (SDE) associated with a two-level quantum system (qubit) subject to Hamiltonian evolution as well as unmonitored and monitored decoherence channels. The latter imply a stochastic evolution of the quantum state (density operator), whose associated probability distribution we characterize. We first show that for two sets of typical experimental settings, corresponding either to weak quantum non-demolition measurements or to weak fluorescence measurements, the three Bloch coordinates of the qubit remain confined to a deterministically evolving surface or curve inside the Bloch sphere. We explicitly solve the deterministic evolution, and we provide a closed-form expression for the probability distribution on this surface or curve. Then we relate the existence in general of such deterministically evolving submanifolds to an accessibility question of control theory, which can be answered with an explicit algebraic criterion on the SDE. This allows us to show that, for a qubit, the above two sets of weak measurements are essentially the only ones featuring deterministic surfaces or curves.

  16. Unraveling of a detailed-balance-preserved quantum master equation and continuous feedback control of a measured qubit

    NASA Astrophysics Data System (ADS)

    Luo, JunYan; Jin, Jinshuang; Wang, Shi-Kuan; Hu, Jing; Huang, Yixiao; He, Xiao-Ling

    2016-03-01

    We present a generic unraveling scheme for a detailed-balance-preserved quantum master equation applicable for stochastic point processes in mesoscopic transport. It enables us to investigate continuous measurement of a qubit on the level of single quantum trajectories, where essential correlations between the inherent dynamics of the qubit and detector current fluctuations are revealed. Based on this unraveling scheme, feedback control of the charge qubit is implemented to achieve a desired pure state in the presence of the detailed-balance condition. With sufficient feedback strength, coherent oscillations of the measured qubit can be maintained for arbitrary qubit-detector coupling. Competition between the loss and restoration of coherence entailed, respectively, by measurement back action and feedback control is reflected in the noise power spectrum of the detector's output. It is demonstrated unambiguously that the signal-to-noise ratio is significantly enhanced with increasing feedback strength and could even exceed the well-known Korotkov-Averin bound in quantum measurement. The proposed unraveling and feedback scheme offers a transparent and straightforward approach to effectively sustaining ideal coherent oscillations of a charge qubit in the field of quantum computation.

  17. Quantum chemical and master equation simulations of the oxidation and isomerization of vinoxy radicals.

    PubMed

    Kuwata, Keith T; Hasson, Alam S; Dickinson, Ray V; Petersen, Erin B; Valin, Lukas C

    2005-03-24

    The vinoxy radical, a common intermediate in gas-phase alkene ozonolysis, reacts with O2 to form a chemically activated alpha-oxoperoxy species. We report CBS-QB3 energetics for O2 addition to the parent (*CH2CHO, 1a), 1-methylvinoxy (*CH2COCH3, 1b), and 2-methylvinoxy (CH3*CHCHO, 1c) radicals. CBS-QB3 predictions for peroxy radical formation agree with experimental data, while the G2 method systematically overestimates peroxy radical stability. RRKM/master equation simulations based on CBS-QB3 data are used to estimate the competition between prompt isomerization and thermalization for the peroxy radicals derived from 1a, 1b, and 1c. The lowest energy isomerization pathway for radicals 4a and 4c (derived from 1a and 1c, respectively) is a 1,4-shift of the acyl hydrogen requiring 19-20 kcal/mol. The resulting hydroperoxyacyl radical decomposes quantitatively to form *OH. The lowest energy isomerization pathway for radical 4b (derived from 1b) is a 1,5-shift of a methyl hydrogen requiring 26 kcal/mol. About 25% of 4a, but only approximately 5% of 4c, isomerizes promptly at 1 atm pressure. Isomerization of 4b is negligible at all pressures studied.

  18. Quantum chemical and master equation studies of the methyl vinyl carbonyl oxides formed in isoprene ozonolysis.

    PubMed

    Kuwata, Keith T; Valin, Lukas C; Converse, Amber D

    2005-12-01

    Methyl vinyl carbonyl oxide is an important intermediate in the reaction of isoprene and ozone and may be responsible for most of the (*)OH formed in isoprene ozonolysis. We use CBS-QB3 calculations and RRKM/master equation simulations to characterize all the pathways leading to the formation of this species, all the interconversions among its four possible conformers, and all of its irreversible isomerizations. Our calculations, like previous studies, predict (*)OH yields consistent with experiment if thermalized syn-methyl carbonyl oxides form (*)OH quantitatively. Natural bond order analysis reveals that the vinyl group weakens the C=O bond of the carbonyl oxide, making rotation about this bond accessible to this chemically activated intermediate. The vinyl group also allows one conformer of the carbonyl oxide to undergo electrocyclization to form a dioxole, a species not previously considered in the literature. Dioxole formation, which has a CBS-QB3 reaction barrier of 13.9 kcal/mol, is predicted to be favored over vinyl hydroperoxide formation, dioxirane formation, and collisional stabilization. Our calculations also predict that two dioxole derivatives, 1,2-epoxy-3-butanone and 3-oxobutanal, should be major products of isoprene ozonolysis.

  19. Nonequilibrium dynamical mean-field theory: an auxiliary quantum master equation approach.

    PubMed

    Arrigoni, Enrico; Knap, Michael; von der Linden, Wolfgang

    2013-02-22

    We introduce a versatile method to compute electronic steady-state properties of strongly correlated extended quantum systems out of equilibrium. The approach is based on dynamical mean-field theory (DMFT), in which the original system is mapped onto an auxiliary nonequilibrium impurity problem imbedded in a Markovian environment. The steady-state Green's function of the auxiliary system is solved by full diagonalization of the corresponding Lindblad equation. The approach can be regarded as the nontrivial extension of the exact-diagonalization-based DMFT to the nonequilibrium case. As a first application, we consider an interacting Hubbard layer attached to two metallic leads and present results for the steady-state current and the nonequilibrium density of states.

  20. Using non-Markovian measures to evaluate quantum master equations for photosynthesis

    PubMed Central

    Chen, Hong-Bin; Lambert, Neill; Cheng, Yuan-Chung; Chen, Yueh-Nan; Nori, Franco

    2015-01-01

    When dealing with system-reservoir interactions in an open quantum system, such as a photosynthetic light-harvesting complex, approximations are usually made to obtain the dynamics of the system. One question immediately arises: how good are these approximations, and in what ways can we evaluate them? Here, we propose to use entanglement and a measure of non-Markovianity as benchmarks for the deviation of approximate methods from exact results. We apply two frequently-used perturbative but non-Markovian approximations to a photosynthetic dimer model and compare their results with that of the numerically-exact hierarchy equation of motion (HEOM). This enables us to explore both entanglement and non-Markovianity measures as means to reveal how the approximations either overestimate or underestimate memory effects and quantum coherence. In addition, we show that both the approximate and exact results suggest that non-Markonivity can, counter-intuitively, increase with temperature, and with the coupling to the environment. PMID:26238479

  1. Exact Closed Master Equation for Gaussian Non-Markovian Dynamics.

    PubMed

    Ferialdi, L

    2016-03-25

    Non-Markovian master equations describe general open quantum systems when no approximation is made. We provide the exact closed master equation for the class of Gaussian, completely positive, trace preserving, non-Markovian dynamics. This very general result allows us to investigate a vast variety of physical systems. We show that the master equation for non-Markovian quantum Brownian motion is a particular case of our general result. Furthermore, we derive the master equation unraveled by a non-Markovian, dissipative stochastic Schrödinger equation, paving the way for the analysis of dissipative non-Markovian collapse models.

  2. Dynamical suppression of decoherence by phase kicks: Master equation approach

    SciTech Connect

    Ban, Masashi; Kitajima, Sachiko; Shibata, Fumiaki

    2007-08-15

    The irreversible time evolution of a quantum system interacting with a large environmental system can be described by a quantum master equation. When an external field is applied to a quantum system, a non-Markovian mater equation is derived in a rigorous way, where the relaxation terms in the quantum master equation include the effects of the external field. It is shown that, when the external field is a sequence of phase-modulation pulses, the decoherence of the quantum system can be suppressed under certain conditions. To see the effects of phase-modulation pulses, the irreversible time evolutions of qubit and photon systems are investigated in detail.

  3. Coherent one-photon phase control in closed and open quantum systems: a general master equation approach.

    PubMed

    Pachón, Leonardo A; Yu, Li; Brumer, Paul

    2013-01-01

    The underlying mechanisms for one photon phase control are revealed through a master equation approach. Specifically, two mechanisms are identified, one operating on the laser time scale and the other on the time scale of the system-bath interaction. The effects of the secular and non-secular Markovian approximations are carefully examined.

  4. Thermal symmetry of the Markovian master equation

    SciTech Connect

    Tay, B. A.; Petrosky, T.

    2007-10-15

    The quantum Markovian master equation of the reduced dynamics of a harmonic oscillator coupled to a thermal reservoir is shown to possess thermal symmetry. This symmetry is revealed by a Bogoliubov transformation that can be represented by a hyperbolic rotation acting on the Liouville space of the reduced dynamics. The Liouville space is obtained as an extension of the Hilbert space through the introduction of tilde variables used in the thermofield dynamics formalism. The angle of rotation depends on the temperature of the reservoir, as well as the value of Planck's constant. This symmetry relates the thermal states of the system at any two temperatures. This includes absolute zero, at which purely quantum effects are revealed. The Caldeira-Leggett equation and the classical Fokker-Planck equation also possess thermal symmetry. We compare the thermal symmetry obtained from the Bogoliubov transformation in related fields and discuss the effects of the symmetry on the shape of a Gaussian wave packet.

  5. General-dyne unravelling of a thermal master equation

    NASA Astrophysics Data System (ADS)

    Genoni, M. G.; Mancini, S.; Serafini, A.

    2014-07-01

    We analyze the unravelling of the quantum optical master equation at finite temperature due to direct, continuous, general-dyne detection of the environment. We first express the general-dyne Positive Operator Valued Measure (POVM) in terms of the eigenstates of a non-Hermitian operator associated to the general-dyne measurement. Then we derive the stochastic master equation obtained by considering the interaction between the system and a reservoir at thermal equilibrium, which is measured according to the POVM previously determined. Finally, we present a feasible measurement scheme, which reproduces general-dyne detection for any value of the parameter characterizing the stochastic master equation.

  6. Development of calculation and analysis methods for the dynamic first hyperpolarizability based on the ab initio molecular orbital-quantum master equation method.

    PubMed

    Kishi, Ryohei; Fujii, Hiroaki; Kishimoto, Shingo; Murata, Yusuke; Ito, Soichi; Okuno, Katsuki; Shigeta, Yasuteru; Nakano, Masayoshi

    2012-05-03

    We develop novel calculation and analysis methods for the dynamic first hyperpolarizabilities β [the second-order nonlinear optical (NLO) properties at the molecular level] in the second-harmonic generation based on the quantum master equation method combined with the ab initio molecular orbital (MO) configuration interaction method. As examples, we have evaluated off-resonant dynamic β values of donor (NH(2))- and/or acceptor (NO(2))-substituted benzenes using these methods, which are shown to reproduce those by the conventional summation-over-states method well. The spatial contributions of electrons to the dynamic β of these systems are also analyzed using the dynamic β density and its partition into the MO contributions. The present results demonstrate the advantage of these methods in unraveling the mechanism of dynamic NLO properties and in building the structure-dynamic NLO property relationships of real molecules.

  7. Recent developments in the Virasoro master equation

    SciTech Connect

    Halpern, M.B.

    1991-09-03

    The Virasoro master equation collects all possible Virasoro constructions which are quadratic in the currents of affine Lie g. The solution space of this system is immense, with generically irrational central charge, and solutions which have so far been observed are generically unitary. Other developments reviewed include the exact C-function, the superconformal master equation and partial classification of solutions by graph theory and generalized graph theories. 37 refs., 1 fig., 1 tab.

  8. A closure scheme for chemical master equations.

    PubMed

    Smadbeck, Patrick; Kaznessis, Yiannis N

    2013-08-27

    Probability reigns in biology, with random molecular events dictating the fate of individual organisms, and propelling populations of species through evolution. In principle, the master probability equation provides the most complete model of probabilistic behavior in biomolecular networks. In practice, master equations describing complex reaction networks have remained unsolved for over 70 years. This practical challenge is a reason why master equations, for all their potential, have not inspired biological discovery. Herein, we present a closure scheme that solves the master probability equation of networks of chemical or biochemical reactions. We cast the master equation in terms of ordinary differential equations that describe the time evolution of probability distribution moments. We postulate that a finite number of moments capture all of the necessary information, and compute the probability distribution and higher-order moments by maximizing the information entropy of the system. An accurate order closure is selected, and the dynamic evolution of molecular populations is simulated. Comparison with kinetic Monte Carlo simulations, which merely sample the probability distribution, demonstrates this closure scheme is accurate for several small reaction networks. The importance of this result notwithstanding, a most striking finding is that the steady state of stochastic reaction networks can now be readily computed in a single-step calculation, without the need to simulate the evolution of the probability distribution in time.

  9. A closure scheme for chemical master equations

    PubMed Central

    Smadbeck, Patrick; Kaznessis, Yiannis N.

    2013-01-01

    Probability reigns in biology, with random molecular events dictating the fate of individual organisms, and propelling populations of species through evolution. In principle, the master probability equation provides the most complete model of probabilistic behavior in biomolecular networks. In practice, master equations describing complex reaction networks have remained unsolved for over 70 years. This practical challenge is a reason why master equations, for all their potential, have not inspired biological discovery. Herein, we present a closure scheme that solves the master probability equation of networks of chemical or biochemical reactions. We cast the master equation in terms of ordinary differential equations that describe the time evolution of probability distribution moments. We postulate that a finite number of moments capture all of the necessary information, and compute the probability distribution and higher-order moments by maximizing the information entropy of the system. An accurate order closure is selected, and the dynamic evolution of molecular populations is simulated. Comparison with kinetic Monte Carlo simulations, which merely sample the probability distribution, demonstrates this closure scheme is accurate for several small reaction networks. The importance of this result notwithstanding, a most striking finding is that the steady state of stochastic reaction networks can now be readily computed in a single-step calculation, without the need to simulate the evolution of the probability distribution in time. PMID:23940327

  10. Approximate probability distributions of the master equation.

    PubMed

    Thomas, Philipp; Grima, Ramon

    2015-07-01

    Master equations are common descriptions of mesoscopic systems. Analytical solutions to these equations can rarely be obtained. We here derive an analytical approximation of the time-dependent probability distribution of the master equation using orthogonal polynomials. The solution is given in two alternative formulations: a series with continuous and a series with discrete support, both of which can be systematically truncated. While both approximations satisfy the system size expansion of the master equation, the continuous distribution approximations become increasingly negative and tend to oscillations with increasing truncation order. In contrast, the discrete approximations rapidly converge to the underlying non-Gaussian distributions. The theory is shown to lead to particularly simple analytical expressions for the probability distributions of molecule numbers in metabolic reactions and gene expression systems.

  11. Approximate probability distributions of the master equation

    NASA Astrophysics Data System (ADS)

    Thomas, Philipp; Grima, Ramon

    2015-07-01

    Master equations are common descriptions of mesoscopic systems. Analytical solutions to these equations can rarely be obtained. We here derive an analytical approximation of the time-dependent probability distribution of the master equation using orthogonal polynomials. The solution is given in two alternative formulations: a series with continuous and a series with discrete support, both of which can be systematically truncated. While both approximations satisfy the system size expansion of the master equation, the continuous distribution approximations become increasingly negative and tend to oscillations with increasing truncation order. In contrast, the discrete approximations rapidly converge to the underlying non-Gaussian distributions. The theory is shown to lead to particularly simple analytical expressions for the probability distributions of molecule numbers in metabolic reactions and gene expression systems.

  12. Quantum master equation method based on the broken-symmetry time-dependent density functional theory: application to dynamic polarizability of open-shell molecular systems.

    PubMed

    Kishi, Ryohei; Nakano, Masayoshi

    2011-04-21

    A novel method for the calculation of the dynamic polarizability (α) of open-shell molecular systems is developed based on the quantum master equation combined with the broken-symmetry (BS) time-dependent density functional theory within the Tamm-Dancoff approximation, referred to as the BS-DFTQME method. We investigate the dynamic α density distribution obtained from BS-DFTQME calculations in order to analyze the spatial contributions of electrons to the field-induced polarization and clarify the contributions of the frontier orbital pair to α and its density. To demonstrate the performance of this method, we examine the real part of dynamic α of singlet 1,3-dipole systems having a variety of diradical characters (y). The frequency dispersion of α, in particular in the resonant region, is shown to strongly depend on the exchange-correlation functional as well as on the diradical character. Under sufficiently off-resonant condition, the dynamic α is found to decrease with increasing y and/or the fraction of Hartree-Fock exchange in the exchange-correlation functional, which enhances the spin polarization, due to the decrease in the delocalization effects of π-diradical electrons in the frontier orbital pair. The BS-DFTQME method with the BHandHLYP exchange-correlation functional also turns out to semiquantitatively reproduce the α spectra calculated by a strongly correlated ab initio molecular orbital method, i.e., the spin-unrestricted coupled-cluster singles and doubles.

  13. Ab initio molecular orbital-configuration interaction based quantum master equation (MOQME) approach to the dynamic first hyperpolarizabilities of asymmetric π-conjugated systems

    SciTech Connect

    Kishi, Ryohei; Fujii, Hiroaki; Minami, Takuya; Shigeta, Yasuteru; Nakano, Masayoshi

    2015-01-22

    In this study, we apply the ab initio molecular orbital - configuration interaction based quantum master equation (MOQME) approach to the calculation and analysis of the dynamic first hyperpolarizabilities (β) of asymmetric π-conjugated molecules. In this approach, we construct the excited state models by the ab initio configuration interaction singles method. Then, time evolutions of system reduced density matrix ρ(t) and system polarization p(t) are calculated by the QME approach. Dynamic β in the second harmonic generation is calculated based on the nonperturbative definition of nonlinear optical susceptibility, using the frequency domain system polarization p(ω). Spatial contributions of electrons to β are analyzed based on the dynamic hyperpolarizability density map, which visualizes the second-order response of charge density oscillating with a frequency of 2ω. We apply the present method to the calculation of the dynamic β of a series of donor/acceptor substituted polyene oligomers, and then discuss the applicability of the MOQME method to the calculation and analysis of dynamic NLO properties of molecular systems.

  14. ELECTROMAGNETISM, OPTICS, ACOUSTICS, HEAT TRANSFER, CLASSICAL MECHANICS, AND FLUID DYNAMICS: New Approach for Solving Master Equations in Quantum Optics and Quantum Statistics by Virtue of Thermo-Entangled State Representation

    NASA Astrophysics Data System (ADS)

    Fan, Hong-Yi; Hu, Li-Yun

    2009-04-01

    By introducing a fictitious mode to be a counterpart mode of the system mode under review we introduce the entangled state representation langleη|, which can arrange master equations of density operators ρ(t) in quantum statistics as state-vector evolution equations due to the elegant properties of langleη|. In this way many master equations (respectively describing damping oscillator, laser, phase sensitive, and phase diffusion processes with different initial density operators) can be concisely solved. Specially, for a damping process characteristic of the decay constant κ we find that the matrix element of ρ(t) at time t in langleη| representation is proportional to that of the initial ρ0 in the decayed entangled state langleηe-κt| representation, accompanying with a Gaussian damping factor. Thus we have a new insight about the nature of the dissipative process. We also set up the so-called thermo-entangled state representation of density operators, ρ = ∫(d2η/π)langleη|ρrangleD(η), which is different from all the previous known representations.

  15. Master equation as a radial constraint

    NASA Astrophysics Data System (ADS)

    Hussain, Uzair; Booth, Ivan; Kunduri, Hari K.

    2016-06-01

    We revisit the problem of perturbations of Schwarzschild-AdS4 black holes by using a combination of the Martel-Poisson formalism for perturbations of four-dimensional spherically symmetric spacetimes [K. Martel and E. Poisson, Phys. Rev. D 71, 104003 (2005).] and the Kodama-Ishibashi formalism [H. Kodama and A. Ishibashi, Prog. Theor. Phys. 110, 701 (2003).]. We clarify the relationship between both formalisms and express the Brown-York-Balasubramanian-Krauss boundary stress-energy tensor, T¯μ ν, on a finite-r surface purely in terms of the even and odd master functions. Then, on these surfaces we find that the spacelike components of the conservation equation D¯μT¯μ ν=0 are equivalent to the wave equations for the master functions. The renormalized stress-energy tensor at the boundary r/L lim r →∞ T¯μ ν is calculated directly in terms of the master functions.

  16. Master equation analysis of deterministic chemical chaos

    NASA Astrophysics Data System (ADS)

    Wang, Hongli; Li, Qianshu

    1998-05-01

    The underlying microscopic dynamics of deterministic chemical chaos was investigated in this paper. We analyzed the master equation for the Williamowski-Rössler model by direct stochastic simulation as well as in the generating function representation. Simulation within an ensemble revealed that in the chaotic regime the deterministic mass action kinetics is related neither to the ensemble mean nor to the most probable value within the ensemble. Cumulant expansion analysis of the master equation also showed that the molecular fluctuations do not admit bounded values but increase linearly in time infinitely, indicating the meaninglessness of the chaotic trajectories predicted by the phenomenological equations. These results proposed that the macroscopic description is no longer useful in the chaotic regime and a more microscopic description is necessary in this circumstance.

  17. Novel dissipative properties of the master equation

    NASA Astrophysics Data System (ADS)

    Hong, Liu; Jia, Chen; Zhu, Yi; Yong, Wen-An

    2016-10-01

    Recent studies have shown that the entropy production rate for the master equation consists of two non-negative terms: the adiabatic and non-adiabatic parts, where the non-adiabatic part is also known as the free energy dissipation rate. In this paper, we present some nonzero lower bounds for the free energy, the entropy production rate, and its adiabatic and non-adiabatic parts. These nonzero lower bounds not only reveal some novel dissipative properties for nonequilibrium dynamics which are much stronger than the second law of thermodynamics, but also impose some new constraints on thermodynamic constitutive relations. Moreover, we also give a mathematical application of the nonzero lower bounds by studying the long-time behavior of the master equation. Extensions to the Tsallis statistics are also discussed, including the nonzero lower bounds for the Tsallis-type free energy and its dissipation rate.

  18. Master-equation approach to stochastic neurodynamics

    NASA Astrophysics Data System (ADS)

    Ohira, Toru; Cowan, Jack D.

    1993-09-01

    A master-equation approach to the stochastic neurodynamics proposed by Cowan [in Advances in Neural Information Processing Systems 3, edited by R. P. Lippman, J. E. Moody, and D. S. Touretzky (Morgan Kaufmann, San Mateo, 1991), p. 62] is investigated in this paper. We deal with a model neural network that is composed of two-state neurons obeying elementary stochastic transition rates. We show that such an approach yields concise expressions for multipoint moments and an equation of motion. We apply the formalism to a (1+1)-dimensional system. Exact and approximate expressions for various statistical parameters are obtained and compared with Monte Carlo simulations.

  19. Exact master equation for a noncommutative Brownian particle

    SciTech Connect

    Costa Dias, Nuno Nuno Prata, Joao

    2009-01-15

    We derive the Hu-Paz-Zhang master equation for a Brownian particle linearly coupled to a bath of harmonic oscillators on the plane with spatial noncommutativity. The results obtained are exact to all orders in the noncommutative parameter. As a by-product we derive some miscellaneous results such as the equilibrium Wigner distribution for the reservoir of noncommutative oscillators, the weak coupling limit of the master equation and a set of sufficient conditions for strict purity decrease of the Brownian particle. Finally, we consider a high-temperature Ohmic model and obtain an estimate for the time scale of the transition from noncommutative to ordinary quantum mechanics. This scale is considerably smaller than the decoherence scale.

  20. A master equation for a two-sided optical cavity

    PubMed Central

    Barlow, Thomas M.; Bennett, Robert; Beige, Almut

    2015-01-01

    Quantum optical systems, like trapped ions, are routinely described by master equations. The purpose of this paper is to introduce a master equation for two-sided optical cavities with spontaneous photon emission. To do so, we use the same notion of photons as in linear optics scattering theory and consider a continuum of travelling-wave cavity photon modes. Our model predicts the same stationary state photon emission rates for the different sides of a laser-driven optical cavity as classical theories. Moreover, it predicts the same time evolution of the total cavity photon number as the standard standing-wave description in experiments with resonant and near-resonant laser driving. The proposed resonator Hamiltonian can be used, for example, to analyse coherent cavity-fiber networks [E. Kyoseva et al., New J. Phys. 14, 023023 (2012)].

  1. Quantifying uncertainty in the chemical master equation

    NASA Astrophysics Data System (ADS)

    Bayati, Basil S.

    2017-06-01

    We describe a novel approach to quantifying the uncertainty inherent in the chemical kinetic master equation with stochastic coefficients. A stochastic collocation method is coupled to an analytical expansion of the master equation to analyze the effects of both extrinsic and intrinsic noise. The method consists of an analytical moment-closure method resulting in a large set of differential equations with stochastic coefficients that are in turn solved via a Smolyak sparse grid collocation method. We discuss the error of the method relative to the dimension of the model and clarify which methods are most suitable for the problem. We apply the method to two typical problems arising in chemical kinetics with time-independent extrinsic noise. Additionally, we show agreement with classical Monte Carlo simulations and calculate the variance over time as the sum of two expectations. The method presented here has better convergence properties for low to moderate dimensions than standard Monte Carlo methods and is therefore a superior alternative in this regime.

  2. Master equations and the theory of stochastic path integrals.

    PubMed

    Weber, Markus F; Frey, Erwin

    2017-04-01

    expanding the forward and the backward path integrals around stationary paths, we then discuss and extend a recent method for the computation of rare event probabilities. Besides, we also derive path integral representations for processes with continuous state spaces whose forward and backward master equations admit Kramers-Moyal expansions. A truncation of the backward expansion at the level of a diffusion approximation recovers a classic path integral representation of the (backward) Fokker-Planck equation. One can rewrite this path integral in terms of an Onsager-Machlup function and, for purely diffusive Brownian motion, it simplifies to the path integral of Wiener. To make this review accessible to a broad community, we have used the language of probability theory rather than quantum (field) theory and do not assume any knowledge of the latter. The probabilistic structures underpinning various technical concepts, such as coherent states, the Doi-shift, and normal-ordered observables, are thereby made explicit.

  3. Master equations and the theory of stochastic path integrals

    NASA Astrophysics Data System (ADS)

    Weber, Markus F.; Frey, Erwin

    2017-04-01

    them. Upon expanding the forward and the backward path integrals around stationary paths, we then discuss and extend a recent method for the computation of rare event probabilities. Besides, we also derive path integral representations for processes with continuous state spaces whose forward and backward master equations admit Kramers-Moyal expansions. A truncation of the backward expansion at the level of a diffusion approximation recovers a classic path integral representation of the (backward) Fokker-Planck equation. One can rewrite this path integral in terms of an Onsager-Machlup function and, for purely diffusive Brownian motion, it simplifies to the path integral of Wiener. To make this review accessible to a broad community, we have used the language of probability theory rather than quantum (field) theory and do not assume any knowledge of the latter. The probabilistic structures underpinning various technical concepts, such as coherent states, the Doi-shift, and normal-ordered observables, are thereby made explicit.

  4. Sufficient conditions for a memory-kernel master equation

    NASA Astrophysics Data System (ADS)

    Chruściński, Dariusz; Kossakowski, Andrzej

    2016-08-01

    We derive sufficient conditions for the memory-kernel governing nonlocal master equation which guarantee a legitimate (completely positive and trace-preserving) dynamical map. It turns out that these conditions provide natural parametrizations of the dynamical map being a generalization of the Markovian semigroup. This parametrization is defined by the so-called legitimate pair—monotonic quantum operation and completely positive map—and it is shown that such a class of maps covers almost all known examples from the Markovian semigroup, the semi-Markov evolution, up to collision models and their generalization.

  5. Thermodynamics of the polaron master equation at finite bias

    SciTech Connect

    Krause, Thilo Brandes, Tobias; Schaller, Gernot; Esposito, Massimiliano

    2015-04-07

    We study coherent transport through a double quantum dot. Its two electronic leads induce electronic matter and energy transport and a phonon reservoir contributes further energy exchanges. By treating the system-lead couplings perturbatively, whereas the coupling to vibrations is treated non-perturbatively in a polaron-transformed frame, we derive a thermodynamic consistent low-dimensional master equation. When the number of phonon modes is finite, a Markovian description is only possible when these couple symmetrically to both quantum dots. For a continuum of phonon modes however, also asymmetric couplings can be described with a Markovian master equation. We compute the electronic current and dephasing rate. The electronic current enables transport spectroscopy of the phonon frequency and displays signatures of Franck-Condon blockade. For infinite external bias but finite tunneling bandwidths, we find oscillations in the current as a function of the internal bias due to the electron-phonon coupling. Furthermore, we derive the full fluctuation theorem and show its identity to the entropy production in the system.

  6. Generalized Master Equations Leading to Completely Positive Dynamics

    NASA Astrophysics Data System (ADS)

    Vacchini, Bassano

    2016-12-01

    We provide a general construction of quantum generalized master equations with a memory kernel leading to well-defined, that is, completely positive and trace-preserving, time evolutions. The approach builds on an operator generalization of memory kernels appearing in the description of non-Markovian classical processes and puts into evidence the nonuniqueness of the relationship arising due to the typical quantum issue of operator ordering. The approach provides a physical interpretation of the structure of the kernels, and its connection with the classical viewpoint allows for a trajectory description of the dynamics. Previous apparently unrelated results are now connected in a unified framework, which further allows us to phenomenologically construct a large class of non-Markovian evolutions taking as the starting point collections of time-dependent maps and instantaneous transformations describing the microscopic interaction dynamics.

  7. Solution of Chemical Master Equations for Nonlinear Stochastic Reaction Networks.

    PubMed

    Smadbeck, Patrick; Kaznessis, Yiannis N

    2014-08-01

    Stochasticity in the dynamics of small reacting systems requires discrete-probabilistic models of reaction kinetics instead of traditional continuous-deterministic ones. The master probability equation is a complete model of randomly evolving molecular populations. Because of its ambitious character, the master equation remained unsolved for all but the simplest of molecular interaction networks. With the first solution of chemical master equations, a wide range of experimental observations of small-system interactions may be mathematically conceptualized.

  8. Solution of Chemical Master Equations for Nonlinear Stochastic Reaction Networks

    PubMed Central

    Smadbeck, Patrick; Kaznessis, Yiannis N.

    2014-01-01

    Stochasticity in the dynamics of small reacting systems requires discrete-probabilistic models of reaction kinetics instead of traditional continuous-deterministic ones. The master probability equation is a complete model of randomly evolving molecular populations. Because of its ambitious character, the master equation remained unsolved for all but the simplest of molecular interaction networks. With the first solution of chemical master equations, a wide range of experimental observations of small-system interactions may be mathematically conceptualized. PMID:25215268

  9. Master functional and proper formalism for quantum gauge field theory

    NASA Astrophysics Data System (ADS)

    Anselmi, Damiano

    2013-03-01

    We develop a general field-covariant approach to quantum gauge theories. Extending the usual set of integrated fields and external sources to "proper" fields and sources, which include partners of the composite fields, we define the master functional Ω, which collects one-particle irreducible diagrams and upgrades the usual Γ-functional in several respects. The functional Ω is determined from its classical limit applying the usual diagrammatic rules to the proper fields. Moreover, it behaves as a scalar under the most general perturbative field redefinitions, which can be expressed as linear transformations of the proper fields. We extend the Batalin-Vilkovisky formalism and the master equation. The master functional satisfies the extended master equation and behaves as a scalar under canonical transformations. The most general perturbative field redefinitions and changes of gauge-fixing can be encoded in proper canonical transformations, which are linear and do not mix integrated fields and external sources. Therefore, they can be applied as true changes of variables in the functional integral, instead of mere replacements of integrands. This property overcomes a major difficulty of the functional Γ. Finally, the new approach allows us to prove the renormalizability of gauge theories in a general field-covariant setting. We generalize known cohomological theorems to the master functional and show that when there are no gauge anomalies all divergences can be subtracted by means of parameter redefinitions and proper canonical transformations.

  10. A master functional for quantum field theory

    NASA Astrophysics Data System (ADS)

    Anselmi, Damiano

    2013-04-01

    We study a new generating functional of one-particle irreducible diagrams in quantum field theory, called master functional, which is invariant under the most general perturbative changes of field variables. The usual functional Γ does not behave as a scalar under the transformation law inherited from its very definition as the Legendre transform of W=ln Z, although it does behave as a scalar under an unusual transformation law. The master functional, on the other hand, is the Legendre transform of an improved functional W with respect to the sources coupled to both elementary and composite fields. The inclusion of certain improvement terms in W and Z is necessary to make this new Legendre transform well defined. The master functional behaves as a scalar under the transformation law inherited from its very definition. Moreover, it admits a proper formulation, obtained extending the set of integrated fields to so-called proper fields, which allows us to work without passing through Z, W or Γ. In the proper formulation the classical action coincides with the classical limit of the master functional, and correlation functions and renormalization are calculated applying the usual diagrammatic rules to the proper fields. Finally, the most general change of field variables, including the map relating bare and renormalized fields, is a linear redefinition of the proper fields.

  11. The Approach to Equilibrium: Detailed Balance and the Master Equation

    SciTech Connect

    Hall, G.E.; Alexander, M.H.; Dagdigian, P.J.

    2011-08-18

    The approach to the equilibrium (Boltzmann) distribution of populations of internal states of a molecule is governed by inelastic collisions in the gas phase and with surfaces. The set of differential equations governing the time evolution of the internal state populations is commonly called the master equation. An analytic solution to the master equation is presented and shows that the equilibrium distribution is the Boltzmann distribution. This solution is applied to the master equation involving collisions of rotational states of a diatomic molecule with a monatomic bath gas.

  12. Multidimensional master equation and its Monte-Carlo simulation.

    PubMed

    Pang, Juan; Bai, Zhan-Wu; Bao, Jing-Dong

    2013-02-28

    We derive an integral form of multidimensional master equation for a markovian process, in which the transition function is obtained in terms of a set of discrete Langevin equations. The solution of master equation, namely, the probability density function is calculated by using the Monte-Carlo composite sampling method. In comparison with the usual Langevin-trajectory simulation, the present approach decreases effectively coarse-grained error. We apply the master equation to investigate time-dependent barrier escape rate of a particle from a two-dimensional metastable potential and show the advantage of this approach in the calculations of quantities that depend on the probability density function.

  13. Flavored quantum Boltzmann equations

    SciTech Connect

    Cirigliano, Vincenzo; Lee, Christopher; Ramsey-Musolf, Michael J.; Tulin, Sean

    2010-05-15

    We derive from first principles, using nonequilibrium field theory, the quantum Boltzmann equations that describe the dynamics of flavor oscillations, collisions, and a time-dependent mass matrix in the early universe. Working to leading nontrivial order in ratios of relevant time scales, we study in detail a toy model for weak-scale baryogenesis: two scalar species that mix through a slowly varying time-dependent and CP-violating mass matrix, and interact with a thermal bath. This model clearly illustrates how the CP asymmetry arises through coherent flavor oscillations in a nontrivial background. We solve the Boltzmann equations numerically for the density matrices, investigating the impact of collisions in various regimes.

  14. Class of exact memory-kernel master equations

    NASA Astrophysics Data System (ADS)

    Lorenzo, Salvatore; Ciccarello, Francesco; Palma, G. Massimo

    2016-05-01

    A well-known situation in which a non-Markovian dynamics of an open quantum system S arises is when this is coherently coupled to an auxiliary system M in contact with a Markovian bath. In such cases, while the joint dynamics of S -M is Markovian and obeys a standard (bipartite) Lindblad-type master equation (ME), this is in general not true for the reduced dynamics of S . Furthermore, there are several instances (e.g., the dissipative Jaynes-Cummings model) in which a closed ME for the S 's state cannot even be worked out. Here, we find a class of bipartite Lindblad-type MEs such that the reduced ME of S can be derived exactly and in a closed form for any initial product state of S -M . We provide a detailed microscopic derivation of our result in terms of a mapping between two collision models.

  15. Master Equation Approach to Current-Voltage Characteristics of Solar Cells

    NASA Astrophysics Data System (ADS)

    Oh, Sangchul; Zhang, Yiteng; Alharbi, Fahhad; Kais, Sabre

    2015-03-01

    The current-voltage characteristics of solar cells is obtained using quantum master equations for electrons, holes, and excitons, in which generation, recombination, and transport processes are taken into account. As a first example, we simulate a photocell with a molecular aggregate donor to investigate whether a delocalized quantum state could enhance the efficiency. As a second example, we calculate the current-voltage characteristics of conventional p-n junction solar cells and perovskite solar cells using the master equation. The connection between the drift-diffusion model and the master equation method is established. The short-circuit current and the open-circuit voltage are calculated numerically as a function of the intensity of the sunlight and material properties such as energy gaps, diffusion constants, etc.

  16. Generalized master equation via aging continuous-time random walks.

    PubMed

    Allegrini, Paolo; Aquino, Gerardo; Grigolini, Paolo; Palatella, Luigi; Rosa, Angelo

    2003-11-01

    We discuss the problem of the equivalence between continuous-time random walk (CTRW) and generalized master equation (GME). The walker, making instantaneous jumps from one site of the lattice to another, resides in each site for extended times. The sojourn times have a distribution density psi(t) that is assumed to be an inverse power law with the power index micro. We assume that the Onsager principle is fulfilled, and we use this assumption to establish a complete equivalence between GME and the Montroll-Weiss CTRW. We prove that this equivalence is confined to the case where psi(t) is an exponential. We argue that is so because the Montroll-Weiss CTRW, as recently proved by Barkai [E. Barkai, Phys. Rev. Lett. 90, 104101 (2003)], is nonstationary, thereby implying aging, while the Onsager principle is valid only in the case of fully aged systems. The case of a Poisson distribution of sojourn times is the only one with no aging associated to it, and consequently with no need to establish special initial conditions to fulfill the Onsager principle. We consider the case of a dichotomous fluctuation, and we prove that the Onsager principle is fulfilled for any form of regression to equilibrium provided that the stationary condition holds true. We set the stationary condition on both the CTRW and the GME, thereby creating a condition of total equivalence, regardless of the nature of the waiting-time distribution. As a consequence of this procedure we create a GME that is a bona fide master equation, in spite of being non-Markov. We note that the memory kernel of the GME affords information on the interaction between system of interest and its bath. The Poisson case yields a bath with infinitely fast fluctuations. We argue that departing from the Poisson form has the effect of creating a condition of infinite memory and that these results might be useful to shed light on the problem of how to unravel non-Markov quantum master equations.

  17. Master integrals for splitting functions from differential equations in QCD

    NASA Astrophysics Data System (ADS)

    Gituliar, Oleksandr

    2016-02-01

    A method for calculating phase-space master integrals for the decay process 1 → n masslesspartonsinQCDusingintegration-by-partsanddifferentialequationstechniques is discussed. The method is based on the appropriate choice of the basis for master integrals which leads to significant simplification of differential equations. We describe an algorithm how to construct the desirable basis, so that the resulting system of differential equations can be recursively solved in terms of (G) HPLs as a series in the dimensional regulator ɛ to any order. We demonstrate its power by calculating master integrals for the NLO time-like splitting functions and discuss future applications of the proposed method at the NNLO precision.

  18. Number-conserving master equation theory for a dilute Bose-Einstein condensate

    SciTech Connect

    Schelle, Alexej; Wellens, Thomas; Buchleitner, Andreas; Delande, Dominique

    2011-01-15

    We describe the transition of N weakly interacting atoms into a Bose-Einstein condensate within a number-conserving quantum master equation theory. Based on the separation of time scales for condensate formation and noncondensate thermalization, we derive a master equation for the condensate subsystem in the presence of the noncondensate environment under the inclusion of all two-body interaction processes. We numerically monitor the condensate particle number distribution during condensate formation, and derive a condition under which the unique equilibrium steady state of a dilute, weakly interacting Bose-Einstein condensate is given by a Gibbs-Boltzmann thermal state of N noninteracting atoms.

  19. The Approach to Equilibrium: Detailed Balance and the Master Equation

    ERIC Educational Resources Information Center

    Alexander, Millard H.; Hall, Gregory E.; Dagdigian, Paul J.

    2011-01-01

    The approach to the equilibrium (Boltzmann) distribution of populations of internal states of a molecule is governed by inelastic collisions in the gas phase and with surfaces. The set of differential equations governing the time evolution of the internal state populations is commonly called the master equation. An analytic solution to the master…

  20. The Approach to Equilibrium: Detailed Balance and the Master Equation

    ERIC Educational Resources Information Center

    Alexander, Millard H.; Hall, Gregory E.; Dagdigian, Paul J.

    2011-01-01

    The approach to the equilibrium (Boltzmann) distribution of populations of internal states of a molecule is governed by inelastic collisions in the gas phase and with surfaces. The set of differential equations governing the time evolution of the internal state populations is commonly called the master equation. An analytic solution to the master…

  1. Variational master equation approach to dynamics of magnetic moments

    NASA Astrophysics Data System (ADS)

    Bogolubov, N. N.; Soldatov, A. V.

    2016-07-01

    Non-equilibrium properties of a model system comprised of a subsystem of magnetic moments strongly coupled to a selected Bose field mode and weakly coupled to a heat bath made of a plurality of Bose field modes was studied on the basis of non-equilibrium master equation approach combined with the approximating Hamiltonian method. A variational master equation derived within this approach is tractable numerically and can be readily used to derive a set of ordinary differential equations for various relevant physical variables belonging to the subsystem of magnetic moments. Upon further analysis of the thus obtained variational master equation, an influence of the macroscopic filling of the selected Bose field mode at low enough temperatures on the relaxation dynamics of magnetic moments was revealed.

  2. Master Equation Analysis of Thermal and Nonthermal Microwave Effects.

    PubMed

    Ma, Jianyi

    2016-10-11

    Master equation is a successful model to describe the conventional heating reaction, it is expanded to capture the "microwave effect" in this work. The work equation of "microwave effect" included master equation presents the direct heating, indirect heating, and nonthermal effect about the microwave field. The modified master equation provides a clear physics picture to the nonthermal microwave effect: (1) The absorption and the emission of the microwave, which is dominated by the transition dipole moment between two corresponding states and the intensity of the microwave field, provides a new path to change the reaction rate constants. (2) In the strong microwave field, the distribution of internal states of the molecules will deviate from the equilibrium distribution, and the system temperature defined in the conventional heating reaction is no longer available. According to the general form of "microwave effect" included master equation, a two states model for unimolecular dissociation is proposed and is used to discuss the microwave nonthermal effect particularly. The average rate constants can be increased up to 2400 times for some given cases without the temperature changed in the two states model. Additionally, the simulation of a model system was executed using our State Specified Master Equation package. Three important conclusions can be obtained in present work: (1) A reasonable definition of the nonthermal microwave effect is given in the work equation of "microwave effect" included master equation. (2) Nonthermal microwave effect possibly exists theoretically. (3) The reaction rate constants perhaps can be changed obviously by the microwave field for the non-RRKM and the mode-specified reactions.

  3. Operator Approach to the Master Equation for the One-Step Process

    NASA Astrophysics Data System (ADS)

    Hnatič, M.; Eferina, E. G.; Korolkova, A. V.; Kulyabov, D. S.; Sevastyanov, L. A.

    2016-02-01

    Background. Presentation of the probability as an intrinsic property of the nature leads researchers to switch from deterministic to stochastic description of the phenomena. The kinetics of the interaction has recently attracted attention because it often occurs in the physical, chemical, technical, biological, environmental, economic, and sociological systems. However, there are no general methods for the direct study of this equation. The expansion of the equation in a formal Taylor series (the so called Kramers-Moyal's expansion) is used in the procedure of stochastization of one-step processes. Purpose. However, this does not eliminate the need for the study of the master equation. Method. It is proposed to use quantum field perturbation theory for the statistical systems (the so-called Doi method). Results: This work is a methodological material that describes the principles of master equation solution based on quantum field perturbation theory methods. The characteristic property of the work is that it is intelligible for non-specialists in quantum field theory. Conclusions: We show the full equivalence of the operator and combinatorial methods of obtaining and study of the one-step process master equation.

  4. Semiclassical master equation in Wigners phase space applied to Brownian motion in a periodic potential.

    PubMed

    Coffey, W T; Kalmykov, Yu P; Titov, S V; Mulligan, B P

    2007-04-01

    The quantum Brownian motion of a particle in a cosine periodic potential V(x)= -V{0}cos(x/x{0}) is treated using the master equation for the time evolution of the Wigner distribution function W(x,p,t) in phase space (x,p) . The dynamic structure factor, escape rate, and jump-length probabilities are evaluated via matrix continued fractions in the manner customarily used for the classical Fokker-Planck equation. The escape rate so yielded is compared with that given analytically by the quantum-mechanical reaction rate solution of the Kramers turnover problem. The matrix continued fraction solution substantially agrees with the analytic solution.

  5. Comment on "Quantum Raychaudhuri equation"

    NASA Astrophysics Data System (ADS)

    Lashin, E. I.; Dou, Djamel

    2017-03-01

    We address the validity of the formalism and results presented in S. Das, Phys. Rev. D 89, 084068 (2014), 10.1103/PhysRevD.89.084068 with regard to the quantum Raychaudhuri equation. The author obtained the so-called quantum Raychaudhuri equation by replacing classical geodesics with quantal trajectories arising from Bhommian mechanics. The resulting modified equation was used to draw some conclusions about the inevitability of focusing and the formation of conjugate points and therefore singularity. We show that the whole procedure is full of problematic points, on both physical relevancy and mathematical correctness. In particular, we illustrate the problems associated with the technical derivation of the so-called quantum Raychaudhuri equation, as well as its invalid physical implications.

  6. Scattering Theory for Lindblad Master Equations

    NASA Astrophysics Data System (ADS)

    Falconi, Marco; Faupin, Jérémy; Fröhlich, Jürg; Schubnel, Baptiste

    2017-03-01

    We study scattering theory for a quantum-mechanical system consisting of a particle scattered off a dynamical target that occupies a compact region in position space. After taking a trace over the degrees of freedom of the target, the dynamics of the particle is generated by a Lindbladian acting on the space of trace-class operators. We study scattering theory for a general class of Lindbladians with bounded interaction terms. First, we consider models where a particle approaching the target is always re-emitted by the target. Then we study models where the particle may be captured by the target. An important ingredient of our analysis is a scattering theory for dissipative operators on Hilbert space.

  7. Monitoring derivation of the quantum linear Boltzmann equation

    SciTech Connect

    Hornberger, Klaus; Vacchini, Bassano

    2008-02-15

    We show how the effective equation of motion for a distinguished quantum particle in an ideal gas environment can be obtained by means of the monitoring approach introduced by Hornberger [EPL 77, 50007 (2007)]. The resulting Lindblad master equation accounts for the quantum effects of the scattering dynamics in a nonperturbative fashion and it describes decoherence and dissipation in a unified framework. It incorporates various established equations as limiting cases and reduces to the classical linear Boltzmann equation once the state is diagonal in momentum.

  8. Kraus operator solutions to a fermionic master equation describing a thermal bath and their matrix representation

    NASA Astrophysics Data System (ADS)

    Xiang-Guo, Meng; Ji-Suo, Wang; Hong-Yi, Fan; Cheng-Wei, Xia

    2016-04-01

    We solve the fermionic master equation for a thermal bath to obtain its explicit Kraus operator solutions via the fermionic state approach. The normalization condition of the Kraus operators is proved. The matrix representation for these solutions is obtained, which is incongruous with the result in the book completed by Nielsen and Chuang [Quantum Computation and Quantum Information, Cambridge University Press, 2000]. As especial cases, we also present the Kraus operator solutions to master equations for describing the amplitude-decay model and the diffusion process at finite temperature. Project supported by the National Natural Science Foundation of China (Grant No. 11347026), the Natural Science Foundation of Shandong Province, China (Grant Nos. ZR2013AM012 and ZR2012AM004), and the Research Fund for the Doctoral Program and Scientific Research Project of Liaocheng University, Shandong Province, China.

  9. Master equation approach to reversible and conservative discrete systems

    NASA Astrophysics Data System (ADS)

    Urbina, Felipe; Rica, Sergio

    2016-12-01

    A master equation approach is applied to a reversible and conservative cellular automaton model (Q2R). The Q2R model is a dynamical variation of the Ising model for ferromagnetism that possesses quite a rich and complex dynamics. The configuration space is composed of a huge number of cycles with exponentially long periods. Following Nicolis and Nicolis [G. Nicolis and C. Nicolis, Phys. Rev. A 38, 427 (1988), 10.1103/PhysRevA.38.427], a coarse-graining approach is applied to the time series of the total magnetization, leading to a master equation that governs the macroscopic irreversible dynamics of the Q2R automata. The methodology is replicated for various lattice sizes. In the case of small systems, we show that the master equation leads to a tractable probability transfer matrix of moderate size, which provides a master equation for a coarse-grained probability distribution. The method is validated and some explicit examples are discussed.

  10. Master-equation theory of multimode semiconductor lasers

    NASA Astrophysics Data System (ADS)

    Eschmann, A.; Gardiner, C. W.

    1996-07-01

    We extend the master-equation treatment of the single-mode laser [Gardiner and Eschmann, Phys Rev. A 51, 4982 (1995)] to include two subthreshold side modes. We calculate spectra for a wide range of decay constant ratios and confirm the predictions found by Marin et al. [Phys. Rev. Lett. 75, 4606 (1995)].

  11. Chemical master equation closure for computer-aided synthetic biology.

    PubMed

    Smadbeck, Patrick; Kaznessis, Yiannis N

    2015-01-01

    With inexpensive DNA synthesis technologies, we can now construct biological systems by quickly piecing together DNA sequences. Synthetic biology is the promising discipline that focuses on the construction of these new biological systems. Synthetic biology is an engineering discipline, and as such, it can benefit from mathematical modeling. This chapter focuses on mathematical models of biological systems. These models take the form of chemical reaction networks. The importance of stochasticity is discussed and methods to simulate stochastic reaction networks are reviewed. A closure scheme solution is also presented for the master equation of chemical reaction networks. The master equation is a complete model of randomly evolving molecular populations. Because of its ambitious character, the master equation remained unsolved for all but the simplest of molecular interaction networks for over 70 years. With the first complete solution of chemical master equations, a wide range of experimental observations of biomolecular interactions may be mathematically conceptualized. We anticipate that models based on the closure scheme described herein may assist in rationally designing synthetic biological systems.

  12. Master equation approach to reversible and conservative discrete systems.

    PubMed

    Urbina, Felipe; Rica, Sergio

    2016-12-01

    A master equation approach is applied to a reversible and conservative cellular automaton model (Q2R). The Q2R model is a dynamical variation of the Ising model for ferromagnetism that possesses quite a rich and complex dynamics. The configuration space is composed of a huge number of cycles with exponentially long periods. Following Nicolis and Nicolis [G. Nicolis and C. Nicolis, Phys. Rev. A 38, 427 (1988)0556-279110.1103/PhysRevA.38.427], a coarse-graining approach is applied to the time series of the total magnetization, leading to a master equation that governs the macroscopic irreversible dynamics of the Q2R automata. The methodology is replicated for various lattice sizes. In the case of small systems, we show that the master equation leads to a tractable probability transfer matrix of moderate size, which provides a master equation for a coarse-grained probability distribution. The method is validated and some explicit examples are discussed.

  13. Chemical Master Equation Closure for Computer-Aided Synthetic Biology

    PubMed Central

    Smadbeck, Patrick; Kaznessis, Yiannis N.

    2016-01-01

    SUMMARY With inexpensive DNA synthesis technologies, we can now construct biological systems by quickly piecing together DNA sequences. Synthetic biology is the promising discipline that focuses on the construction of these new biological systems. Synthetic biology is an engineering discipline, and as such, it can benefit from mathematical modeling. This chapter focuses on mathematical models of biological systems. These models take the form of chemical reaction networks. The importance of stochasticity is discussed and methods to simulate stochastic reaction networks are reviewed. A closure scheme solution is also presented for the master equation of chemical reaction networks. The master equation is a complete model of randomly evolving molecular populations. Because of its ambitious character, the master equation remained unsolved for all but the simplest of molecular interaction networks for over seventy years. With the first complete solution of chemical master equations, a wide range of experimental observations of biomolecular interactions may be mathematically conceptualized. We anticipate that models based on the closure scheme described herein may assist in rationally designing synthetic biological systems. PMID:25487098

  14. Effective equations for the quantum pendulum from momentous quantum mechanics

    SciTech Connect

    Hernandez, Hector H.; Chacon-Acosta, Guillermo

    2012-08-24

    In this work we study the quantum pendulum within the framework of momentous quantum mechanics. This description replaces the Schroedinger equation for the quantum evolution of the system with an infinite set of classical equations for expectation values of configuration variables, and quantum dispersions. We solve numerically the effective equations up to the second order, and describe its evolution.

  15. A master equation for gravitational decoherence: probing the textures of spacetime

    NASA Astrophysics Data System (ADS)

    Anastopoulos, C.; Hu, B. L.

    2013-08-01

    We give a first principles derivation of a master equation for the evolution of a quantum matter field in a linearly perturbed Minkowski spacetime, based solely on quantum field theory and general relativity. We make no additional assumptions nor introduce extra ingredients, as is often done in alternative quantum theories. When the quantum matter field is projected to a one-particle state, the master equation for a non-relativistic quantum particle in a weak gravitational field predicts decoherence in the energy basis, in contrast to most existing theories of gravitational decoherence. We point out the gauge nature of time and space reparameterizations in matter-gravity couplings, and warn that ‘intrinsic’ decoherence or alternative quantum theories invoking stochastic dynamics arising from temporal or spatial fluctuations violate this fundamental symmetry of classical general relativity. Interestingly we find that the decoherence rate depends on extra parameters other than the Planck scale, an important feature of gravitational decoherence. This is similar to the dependence of the decoherence rate of a quantum Brownian particle to the temperature and spectral density of the environment it interacts with. The corresponding features when gravity acts as an environment in decohering quantum objects are what we call the ‘textures’ of spacetime. We point out the marked difference between the case when gravity is represented as a background spacetime versus the case when gravity acts like a thermodynamic bath to quantum particles. This points to the possibility of using gravitational decoherence measurements to discern whether gravity is intrinsically elemental or emergent.

  16. The Master Equations in the Euclidean Schwarzschild-Tangherlini Metric of a Small Static Perturbation

    NASA Astrophysics Data System (ADS)

    Martínez-Morales, José L.

    The master equations in the Euclidean Schwarzschild-Tangherlini space-time of a small static perturbation are studied. For each harmonic mode on the sphere there are two solutions that behave differently at infinity. One solution goes like the power 2-l-n of the radial variable, the other solution goes like the power l. These solutions occur in power series. The second main statement of the paper is that any eigentensor of the Lichnerowicz operator in a Euclidean Schwarzschild space-time with an eigenvalue different from zero is essentially singular at infinity. Possible applications of the stability of instantons are discussed. We present the analysis of a small static perturbation of the Euclidean Schwarzschild-Tangherlini metric tensor. The higher order perturbations will appear later. We determine independently the static perturbations of the Schwarzschild quantum black hole in dimension 1+n≥4, where the system of equations is reduced to master equations — ordinary differential equations. The solutions are hypergeometric functions which in some cases can be reduced to polynomials. In the same Schwarzschild background, we analyze static perturbations of the scalar mode and show that there does not exist any static perturbation that is regular everywhere outside the event horizon and is well-behaved at the spatial infinity. This confirms the uniqueness of the spherically symmetric static empty quantum black hole, within the perturbation framework. Our strategy for treating the stability problem is also applicable to other symmetric quantum black holes with a nonzero cosmological constant.

  17. Evolution equation for quantum coherence

    PubMed Central

    Hu, Ming-Liang; Fan, Heng

    2016-01-01

    The estimation of the decoherence process of an open quantum system is of both theoretical significance and experimental appealing. Practically, the decoherence can be easily estimated if the coherence evolution satisfies some simple relations. We introduce a framework for studying evolution equation of coherence. Based on this framework, we prove a simple factorization relation (FR) for the l1 norm of coherence, and identified the sets of quantum channels for which this FR holds. By using this FR, we further determine condition on the transformation matrix of the quantum channel which can support permanently freezing of the l1 norm of coherence. We finally reveal the universality of this FR by showing that it holds for many other related coherence and quantum correlation measures. PMID:27382933

  18. Integration of quantum hydrodynamical equation

    NASA Astrophysics Data System (ADS)

    Ulyanova, Vera G.; Sanin, Andrey L.

    2007-04-01

    Quantum hydrodynamics equations describing the dynamics of quantum fluid are a subject of this report (QFD).These equations can be used to decide the wide class of problem. But there are the calculated difficulties for the equations, which take place for nonlinear hyperbolic systems. In this connection, It is necessary to impose the additional restrictions which assure the existence and unique of solutions. As test sample, we use the free wave packet and study its behavior at the different initial and boundary conditions. The calculations of wave packet propagation cause in numerical algorithm the division. In numerical algorithm at the calculations of wave packet propagation, there arises the problem of division by zero. To overcome this problem we have to sew together discrete numerical and analytical continuous solutions on the boundary. We demonstrate here for the free wave packet that the numerical solution corresponds to the analytical solution.

  19. Resummed memory kernels in generalized system-bath master equations.

    PubMed

    Mavros, Michael G; Van Voorhis, Troy

    2014-08-07

    Generalized master equations provide a concise formalism for studying reduced population dynamics. Usually, these master equations require a perturbative expansion of the memory kernels governing the dynamics; in order to prevent divergences, these expansions must be resummed. Resummation techniques of perturbation series are ubiquitous in physics, but they have not been readily studied for the time-dependent memory kernels used in generalized master equations. In this paper, we present a comparison of different resummation techniques for such memory kernels up to fourth order. We study specifically the spin-boson Hamiltonian as a model system bath Hamiltonian, treating the diabatic coupling between the two states as a perturbation. A novel derivation of the fourth-order memory kernel for the spin-boson problem is presented; then, the second- and fourth-order kernels are evaluated numerically for a variety of spin-boson parameter regimes. We find that resumming the kernels through fourth order using a Padé approximant results in divergent populations in the strong electronic coupling regime due to a singularity introduced by the nature of the resummation, and thus recommend a non-divergent exponential resummation (the "Landau-Zener resummation" of previous work). The inclusion of fourth-order effects in a Landau-Zener-resummed kernel is shown to improve both the dephasing rate and the obedience of detailed balance over simpler prescriptions like the non-interacting blip approximation, showing a relatively quick convergence on the exact answer. The results suggest that including higher-order contributions to the memory kernel of a generalized master equation and performing an appropriate resummation can provide a numerically-exact solution to system-bath dynamics for a general spectral density, opening the way to a new class of methods for treating system-bath dynamics.

  20. Three faces of the second law. I. Master equation formulation.

    PubMed

    Esposito, Massimiliano; Van den Broeck, Christian

    2010-07-01

    We propose a formulation of stochastic thermodynamics for systems subjected to nonequilibrium constraints (i.e. broken detailed balance at steady state) and furthermore driven by external time-dependent forces. A splitting of the second law occurs in this description leading to three second-law-like relations. The general results are illustrated on specific solvable models. The present paper uses a master equation based approach.

  1. Resummed memory kernels in generalized system-bath master equations

    NASA Astrophysics Data System (ADS)

    Mavros, Michael G.; Van Voorhis, Troy

    2014-08-01

    Generalized master equations provide a concise formalism for studying reduced population dynamics. Usually, these master equations require a perturbative expansion of the memory kernels governing the dynamics; in order to prevent divergences, these expansions must be resummed. Resummation techniques of perturbation series are ubiquitous in physics, but they have not been readily studied for the time-dependent memory kernels used in generalized master equations. In this paper, we present a comparison of different resummation techniques for such memory kernels up to fourth order. We study specifically the spin-boson Hamiltonian as a model system bath Hamiltonian, treating the diabatic coupling between the two states as a perturbation. A novel derivation of the fourth-order memory kernel for the spin-boson problem is presented; then, the second- and fourth-order kernels are evaluated numerically for a variety of spin-boson parameter regimes. We find that resumming the kernels through fourth order using a Padé approximant results in divergent populations in the strong electronic coupling regime due to a singularity introduced by the nature of the resummation, and thus recommend a non-divergent exponential resummation (the "Landau-Zener resummation" of previous work). The inclusion of fourth-order effects in a Landau-Zener-resummed kernel is shown to improve both the dephasing rate and the obedience of detailed balance over simpler prescriptions like the non-interacting blip approximation, showing a relatively quick convergence on the exact answer. The results suggest that including higher-order contributions to the memory kernel of a generalized master equation and performing an appropriate resummation can provide a numerically-exact solution to system-bath dynamics for a general spectral density, opening the way to a new class of methods for treating system-bath dynamics.

  2. Resummed memory kernels in generalized system-bath master equations

    SciTech Connect

    Mavros, Michael G.; Van Voorhis, Troy

    2014-08-07

    Generalized master equations provide a concise formalism for studying reduced population dynamics. Usually, these master equations require a perturbative expansion of the memory kernels governing the dynamics; in order to prevent divergences, these expansions must be resummed. Resummation techniques of perturbation series are ubiquitous in physics, but they have not been readily studied for the time-dependent memory kernels used in generalized master equations. In this paper, we present a comparison of different resummation techniques for such memory kernels up to fourth order. We study specifically the spin-boson Hamiltonian as a model system bath Hamiltonian, treating the diabatic coupling between the two states as a perturbation. A novel derivation of the fourth-order memory kernel for the spin-boson problem is presented; then, the second- and fourth-order kernels are evaluated numerically for a variety of spin-boson parameter regimes. We find that resumming the kernels through fourth order using a Padé approximant results in divergent populations in the strong electronic coupling regime due to a singularity introduced by the nature of the resummation, and thus recommend a non-divergent exponential resummation (the “Landau-Zener resummation” of previous work). The inclusion of fourth-order effects in a Landau-Zener-resummed kernel is shown to improve both the dephasing rate and the obedience of detailed balance over simpler prescriptions like the non-interacting blip approximation, showing a relatively quick convergence on the exact answer. The results suggest that including higher-order contributions to the memory kernel of a generalized master equation and performing an appropriate resummation can provide a numerically-exact solution to system-bath dynamics for a general spectral density, opening the way to a new class of methods for treating system-bath dynamics.

  3. Phenomenological memory-kernel master equations and time-dependent Markovian processes

    NASA Astrophysics Data System (ADS)

    Mazzola, L.; Laine, E.-M.; Breuer, H.-P.; Maniscalco, S.; Piilo, J.

    2010-06-01

    Do phenomenological master equations with a memory kernel always describe a non-Markovian quantum dynamics characterized by reverse flow of information? Is the integration over the past states of the system an unmistakable signature of non-Markovianity? We show by a counterexample that this is not always the case. We consider two commonly used phenomenological integro-differential master equations describing the dynamics of a spin 1/2 in a thermal bath. By using a recently introduced measure to quantify non-Markovianity [Breuer , Phys. Rev. Lett.PRLTAO0031-900710.1103/PhysRevLett.103.210401 103, 210401 (2009)] we demonstrate that as far as the equations retain their physical sense, the key feature of non-Markovian behavior does not appear in the considered memory kernel master equations. Namely, there is no reverse flow of information from the environment to the open system. Therefore, the assumption that the integration over a memory kernel always leads to a non-Markovian dynamics turns out to be vulnerable to phenomenological approximations. Instead, the considered phenomenological equations are able to describe time-dependent and unidirectional information flow from the system to the reservoir associated with time-dependent Markovian processes.

  4. Reaction rates for a generalized reaction-diffusion master equation

    DOE PAGES

    Hellander, Stefan; Petzold, Linda

    2016-01-19

    It has been established that there is an inherent limit to the accuracy of the reaction-diffusion master equation. Specifically, there exists a fundamental lower bound on the mesh size, below which the accuracy deteriorates as the mesh is refined further. In this paper we extend the standard reaction-diffusion master equation to allow molecules occupying neighboring voxels to react, in contrast to the traditional approach in which molecules react only when occupying the same voxel. We derive reaction rates, in two dimensions as well as three dimensions, to obtain an optimal match to the more fine-grained Smoluchowski model, and show inmore » two numerical examples that the extended algorithm is accurate for a wide range of mesh sizes, allowing us to simulate systems that are intractable with the standard reaction-diffusion master equation. In addition, we show that for mesh sizes above the fundamental lower limit of the standard algorithm, the generalized algorithm reduces to the standard algorithm. We derive a lower limit for the generalized algorithm which, in both two dimensions and three dimensions, is on the order of the reaction radius of a reacting pair of molecules.« less

  5. Reaction rates for a generalized reaction-diffusion master equation.

    PubMed

    Hellander, Stefan; Petzold, Linda

    2016-01-01

    It has been established that there is an inherent limit to the accuracy of the reaction-diffusion master equation. Specifically, there exists a fundamental lower bound on the mesh size, below which the accuracy deteriorates as the mesh is refined further. In this paper we extend the standard reaction-diffusion master equation to allow molecules occupying neighboring voxels to react, in contrast to the traditional approach, in which molecules react only when occupying the same voxel. We derive reaction rates, in two dimensions as well as three dimensions, to obtain an optimal match to the more fine-grained Smoluchowski model and show in two numerical examples that the extended algorithm is accurate for a wide range of mesh sizes, allowing us to simulate systems that are intractable with the standard reaction-diffusion master equation. In addition, we show that for mesh sizes above the fundamental lower limit of the standard algorithm, the generalized algorithm reduces to the standard algorithm. We derive a lower limit for the generalized algorithm which, in both two dimensions and three dimensions, is of the order of the reaction radius of a reacting pair of molecules.

  6. Reaction rates for a generalized reaction-diffusion master equation

    SciTech Connect

    Hellander, Stefan; Petzold, Linda

    2016-01-19

    It has been established that there is an inherent limit to the accuracy of the reaction-diffusion master equation. Specifically, there exists a fundamental lower bound on the mesh size, below which the accuracy deteriorates as the mesh is refined further. In this paper we extend the standard reaction-diffusion master equation to allow molecules occupying neighboring voxels to react, in contrast to the traditional approach in which molecules react only when occupying the same voxel. We derive reaction rates, in two dimensions as well as three dimensions, to obtain an optimal match to the more fine-grained Smoluchowski model, and show in two numerical examples that the extended algorithm is accurate for a wide range of mesh sizes, allowing us to simulate systems that are intractable with the standard reaction-diffusion master equation. In addition, we show that for mesh sizes above the fundamental lower limit of the standard algorithm, the generalized algorithm reduces to the standard algorithm. We derive a lower limit for the generalized algorithm which, in both two dimensions and three dimensions, is on the order of the reaction radius of a reacting pair of molecules.

  7. Friedmann equation with quantum potential

    SciTech Connect

    Siong, Ch'ng Han; Radiman, Shahidan; Nikouravan, Bijan

    2013-11-27

    Friedmann equations are used to describe the evolution of the universe. Solving Friedmann equations for the scale factor indicates that the universe starts from an initial singularity where all the physical laws break down. However, the Friedmann equations are well describing the late-time or large scale universe. Hence now, many physicists try to find an alternative theory to avoid this initial singularity. In this paper, we generate a version of first Friedmann equation which is added with an additional term. This additional term contains the quantum potential energy which is believed to play an important role at small scale. However, it will gradually become negligible when the universe evolves to large scale.

  8. Simulation of Quantum Dynamics Based on the Quantum Stochastic Differential Equation

    PubMed Central

    2013-01-01

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

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

    PubMed

    Li, Ming

    2013-01-01

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

  10. Exact non-Markovian master equation for the spin-boson and Jaynes-Cummings models

    NASA Astrophysics Data System (ADS)

    Ferialdi, L.

    2017-02-01

    We provide the exact non-Markovian master equation for a two-level system interacting with a thermal bosonic bath, and we write the solution of such a master equation in terms of the Bloch vector. We show that previous approximated results are particular limits of our exact master equation. We generalize these results to more complex systems involving an arbitrary number of two-level systems coupled to different thermal baths, providing the exact master equations also for these systems. As an example of this general case we derive the master equation for the Jaynes-Cummings model.

  11. On solving the master equation in spatially periodic systems

    NASA Astrophysics Data System (ADS)

    Kolokathis, Panagiotis D.; Theodorou, Doros N.

    2012-07-01

    We present a new method for solving the master equation for a system evolving on a spatially periodic network of states. The network contains 2ν images of a "unit cell" of n states, arranged along one direction with periodic boundary conditions at the ends. We analyze the structure of the symmetrized (2νn) × (2νn) rate constant matrix for this system and derive a recursive scheme for determining its eigenvalues and eigenvectors, and therefore analytically expressing the time-dependent probabilities of all states in the network, based on diagonalizations of n × n matrices formed by consideration of a single unit cell. We apply our new method to the problem of low-temperature, low-occupancy diffusion of xenon in the zeolite silicalite-1 using the states, interstate transitions, and transition state theory-based rate constants previously derived by June et al. [J. Phys. Chem. 95, 8866 (1991)]. The new method yields a diffusion tensor for this system which differs by less than 3% from the values derived previously via kinetic Monte Carlo (KMC) simulations and confirmed by new KMC simulations conducted in the present work. The computational requirements of the new method are compared against those of KMC, numerical solution of the master equation by the Euler method, and direct molecular dynamics. In the problem of diffusion of xenon in silicalite-1, the new method is shown to be faster than these alternative methods by factors of about 3.177 × 104, 4.237 × 103, and 1.75 × 107, respectively. The computational savings and ease of setting up calculations afforded by the new method of master equation solution by recursive reduction of dimensionality in diagonalizing the rate constant matrix make it attractive as a means of predicting long-time dynamical phenomena in spatially periodic systems from atomic-level information.

  12. Master equation for collective spontaneous emission with quantized atomic motion

    NASA Astrophysics Data System (ADS)

    Damanet, François; Braun, Daniel; Martin, John

    2016-02-01

    We derive a Markovian master equation for the internal dynamics of an ensemble of two-level atoms including all effects related to the quantization of their motion. Our equation provides a unifying picture of the consequences of recoil and indistinguishability of atoms beyond the Lamb-Dicke regime on both their dissipative and conservative dynamics, and applies equally well to distinguishable and indistinguishable atoms. We give general expressions for the decay rates and the dipole-dipole shifts for any motional states, and we find closed-form formulas for a number of relevant states (Gaussian states, Fock states, and thermal states). In particular, we show that dipole-dipole interactions and cooperative photon emission can be modulated through the external state of motion.

  13. Derivation of Bloch equations from the time convolutionless generalized master equation

    NASA Astrophysics Data System (ADS)

    Frege, O.

    1998-08-01

    The generalized Bloch equations (GBE) describing the temporal evolution of a single two-level atom interacting with a classical external field of arbitrary intensity and with a thermodynamic bath are obtained from the time convolutionless generalized master equation or equivalently from the Tokuyama-Mori identity. These GBE are then used to calculate the absorption spectrum of a single two-level atom with frequency modulated by dichotomic noise with time-dependent transition probability.

  14. Solving the chemical master equation using sliding windows.

    PubMed

    Wolf, Verena; Goel, Rushil; Mateescu, Maria; Henzinger, Thomas A

    2010-04-08

    The chemical master equation (CME) is a system of ordinary differential equations that describes the evolution of a network of chemical reactions as a stochastic process. Its solution yields the probability density vector of the system at each point in time. Solving the CME numerically is in many cases computationally expensive or even infeasible as the number of reachable states can be very large or infinite. We introduce the sliding window method, which computes an approximate solution of the CME by performing a sequence of local analysis steps. In each step, only a manageable subset of states is considered, representing a "window" into the state space. In subsequent steps, the window follows the direction in which the probability mass moves, until the time period of interest has elapsed. We construct the window based on a deterministic approximation of the future behavior of the system by estimating upper and lower bounds on the populations of the chemical species. In order to show the effectiveness of our approach, we apply it to several examples previously described in the literature. The experimental results show that the proposed method speeds up the analysis considerably, compared to a global analysis, while still providing high accuracy. The sliding window method is a novel approach to address the performance problems of numerical algorithms for the solution of the chemical master equation. The method efficiently approximates the probability distributions at the time points of interest for a variety of chemically reacting systems, including systems for which no upper bound on the population sizes of the chemical species is known a priori.

  15. Evolution equation for geometric quantum correlation measures

    NASA Astrophysics Data System (ADS)

    Hu, Ming-Liang; Fan, Heng

    2015-05-01

    A simple relation is established for the evolution equation of quantum-information-processing protocols such as quantum teleportation, remote state preparation, Bell-inequality violation, and particularly the dynamics of geometric quantum correlation measures. This relation shows that when the system traverses the local quantum channel, various figures of merit of the quantum correlations for different protocols demonstrate a factorization decay behavior for dynamics. We identified the family of quantum states for different kinds of quantum channels under the action of which the relation holds. This relation simplifies the assessment of many quantum tasks.

  16. Non-Markovian master equation for a system of Fermions interacting with an electromagnetic field

    SciTech Connect

    Stefanescu, Eliade Scheid, Werner; Sandulescu, Aurel

    2008-05-15

    For a system of charged Fermions interacting with an electromagnetic field, we derive a non-Markovian master equation in the second-order approximation of the weak dissipative coupling. A complex dissipative environment including Fermions, Bosons and the free electromagnetic field is taken into account. Besides the well-known Markovian term of Lindblad's form, that describes the decay of the system by correlated transitions of the system and environment particles, this equation includes new Markovian and non-Markovian terms proceeding from the fluctuations of the self-consistent field of the environment. These terms describe fluctuations of the energy levels, transitions among these levels stimulated by the fluctuations of the self-consistent field of the environment, and the influence of the time-evolution of the environment on the system dynamics. We derive a complementary master equation describing the environment dynamics correlated with the dynamics of the system. As an application, we obtain non-Markovian Maxwell-Bloch equations and calculate the absorption spectrum of a field propagation mode transversing an array of two-level quantum dots.

  17. Delay chemical master equation: direct and closed-form solutions.

    PubMed

    Leier, Andre; Marquez-Lago, Tatiana T

    2015-07-08

    The stochastic simulation algorithm (SSA) describes the time evolution of a discrete nonlinear Markov process. This stochastic process has a probability density function that is the solution of a differential equation, commonly known as the chemical master equation (CME) or forward-Kolmogorov equation. In the same way that the CME gives rise to the SSA, and trajectories of the latter are exact with respect to the former, trajectories obtained from a delay SSA are exact representations of the underlying delay CME (DCME). However, in contrast to the CME, no closed-form solutions have so far been derived for any kind of DCME. In this paper, we describe for the first time direct and closed solutions of the DCME for simple reaction schemes, such as a single-delayed unimolecular reaction as well as chemical reactions for transcription and translation with delayed mRNA maturation. We also discuss the conditions that have to be met such that such solutions can be derived.

  18. Atom wall dispersive forces from the master equation formalism

    NASA Astrophysics Data System (ADS)

    Mendes, T. N. C.; Farina, C.

    2007-06-01

    Using the general expressions for level shifts obtained from the master equation for a small system interacting with a large one considered as a reservoir, we calculate the dispersive potentials between an atom and a wall in the dipole approximation. We analyse in detail the particular case of a two-level atom in the presence of a perfectly conducting wall. We study the van der Waals as well as the resonant interactions. All distance regimes as well as the high and low temperature regimes are considered. We show that the Casimir-Polder interaction cannot be considered as a direct result of the vacuum fluctuations only. Concerning the interaction between the atom and the wall at high temperatures, we show that a saturation of the potential for all distances occurs. This saturated potential coincides precisely with that obtained in the London-van der Waals limit.

  19. Fast adaptive uniformisation of the chemical master equation.

    PubMed

    Mateescu, M; Wolf, V; Didier, F; Henzinger, T A

    2010-11-01

    Within systems biology there is an increasing interest in the stochastic behaviour of biochemical reaction networks. An appropriate stochastic description is provided by the chemical master equation, which represents a continuous-time Markov chain (CTMC). The uniformisation technique is an efficient method to compute probability distributions of a CTMC if the number of states is manageable. However, the size of a CTMC that represents a biochemical reaction network is usually far beyond what is feasible. In this study, the authors present an on-the-fly variant of uniformisation, where they improve the original algorithm at the cost of a small approximation error. By means of several examples, the authors show that their approach is particularly well-suited for biochemical reaction networks.

  20. An adaptive solution to the chemical master equation using tensors

    NASA Astrophysics Data System (ADS)

    Vo, Huy D.; Sidje, Roger B.

    2017-07-01

    Solving the chemical master equation directly is difficult due to the curse of dimensionality. We tackle that challenge by a numerical scheme based on the quantized tensor train (QTT) format, which enables us to represent the solution in a compressed form that scales linearly with the dimension. We recast the finite state projection in this QTT framework and allow it to expand adaptively based on proven error criteria. The end result is a QTT-formatted matrix exponential that we evaluate through a combination of the inexact uniformization technique and the alternating minimal energy algorithm. Our method can detect when the equilibrium distribution is reached with an inexpensive test that exploits the structure of the tensor format. We successfully perform numerical tests on high-dimensional problems that had been out of reach for classical approaches.

  1. Construction and accuracy of partial differential equation approximations to the chemical master equation.

    PubMed

    Grima, Ramon

    2011-11-01

    The mesoscopic description of chemical kinetics, the chemical master equation, can be exactly solved in only a few simple cases. The analytical intractability stems from the discrete character of the equation, and hence considerable effort has been invested in the development of Fokker-Planck equations, second-order partial differential equation approximations to the master equation. We here consider two different types of higher-order partial differential approximations, one derived from the system-size expansion and the other from the Kramers-Moyal expansion, and derive the accuracy of their predictions for chemical reactive networks composed of arbitrary numbers of unimolecular and bimolecular reactions. In particular, we show that the partial differential equation approximation of order Q from the Kramers-Moyal expansion leads to estimates of the mean number of molecules accurate to order Ω(-(2Q-3)/2), of the variance of the fluctuations in the number of molecules accurate to order Ω(-(2Q-5)/2), and of skewness accurate to order Ω(-(Q-2)). We also show that for large Q, the accuracy in the estimates can be matched only by a partial differential equation approximation from the system-size expansion of approximate order 2Q. Hence, we conclude that partial differential approximations based on the Kramers-Moyal expansion generally lead to considerably more accurate estimates in the mean, variance, and skewness than approximations of the same order derived from the system-size expansion.

  2. The Master Equation for Two-Level Accelerated Systems at Finite Temperature

    NASA Astrophysics Data System (ADS)

    Tomazelli, J. L.; Cunha, R. O.

    2016-10-01

    In this work, we study the behaviour of two weakly coupled quantum systems, described by a separable density operator; one of them is a single oscillator, representing a microscopic system, while the other is a set of oscillators which perform the role of a reservoir in thermal equilibrium. From the Liouville-Von Neumann equation for the reduced density operator, we devise the master equation that governs the evolution of the microscopic system, incorporating the effects of temperature via Thermofield Dynamics formalism by suitably redefining the vacuum of the macroscopic system. As applications, we initially investigate the behaviour of a Fermi oscillator in the presence of a heat bath consisting of a set of Fermi oscillators and that of an atomic two-level system interacting with a scalar radiation field, considered as a reservoir, by constructing the corresponding master equation which governs the time evolution of both sub-systems at finite temperature. Finally, we calculate the energy variation rates for the atom and the field, as well as the atomic population levels, both in the inertial case and at constant proper acceleration, considering the two-level system as a prototype of an Unruh detector, for admissible couplings of the radiation field.

  3. Order Reduction of the Chemical Master Equation via Balanced Realisation

    PubMed Central

    López-Caamal, Fernando; Marquez-Lago, Tatiana T.

    2014-01-01

    We consider a Markov process in continuous time with a finite number of discrete states. The time-dependent probabilities of being in any state of the Markov chain are governed by a set of ordinary differential equations, whose dimension might be large even for trivial systems. Here, we derive a reduced ODE set that accurately approximates the probabilities of subspaces of interest with a known error bound. Our methodology is based on model reduction by balanced truncation and can be considerably more computationally efficient than solving the chemical master equation directly. We show the applicability of our method by analysing stochastic chemical reactions. First, we obtain a reduced order model for the infinitesimal generator of a Markov chain that models a reversible, monomolecular reaction. Later, we obtain a reduced order model for a catalytic conversion of substrate to a product (a so-called Michaelis-Menten mechanism), and compare its dynamics with a rapid equilibrium approximation method. For this example, we highlight the savings on the computational load obtained by means of the reduced-order model. Furthermore, we revisit the substrate catalytic conversion by obtaining a lower-order model that approximates the probability of having predefined ranges of product molecules. In such an example, we obtain an approximation of the output of a model with 5151 states by a reduced model with 16 states. Finally, we obtain a reduced-order model of the Brusselator. PMID:25121581

  4. Order reduction of the chemical master equation via balanced realisation.

    PubMed

    López-Caamal, Fernando; Marquez-Lago, Tatiana T

    2014-01-01

    We consider a Markov process in continuous time with a finite number of discrete states. The time-dependent probabilities of being in any state of the Markov chain are governed by a set of ordinary differential equations, whose dimension might be large even for trivial systems. Here, we derive a reduced ODE set that accurately approximates the probabilities of subspaces of interest with a known error bound. Our methodology is based on model reduction by balanced truncation and can be considerably more computationally efficient than solving the chemical master equation directly. We show the applicability of our method by analysing stochastic chemical reactions. First, we obtain a reduced order model for the infinitesimal generator of a Markov chain that models a reversible, monomolecular reaction. Later, we obtain a reduced order model for a catalytic conversion of substrate to a product (a so-called Michaelis-Menten mechanism), and compare its dynamics with a rapid equilibrium approximation method. For this example, we highlight the savings on the computational load obtained by means of the reduced-order model. Furthermore, we revisit the substrate catalytic conversion by obtaining a lower-order model that approximates the probability of having predefined ranges of product molecules. In such an example, we obtain an approximation of the output of a model with 5151 states by a reduced model with 16 states. Finally, we obtain a reduced-order model of the Brusselator.

  5. Generalized Master Equation with Non-Markovian Multichromophoric Förster Resonance Energy Transfer for Modular Exciton Densities

    NASA Astrophysics Data System (ADS)

    Jang, Seogjoo; Hoyer, Stephan; Fleming, Graham; Whaley, K. Birgitta

    2014-10-01

    A generalized master equation (GME) governing quantum evolution of modular exciton density (MED) is derived for large scale light harvesting systems composed of weakly interacting modules of multiple chromophores. The GME-MED offers a practical framework to incorporate real time coherent quantum dynamics calculations of small length scales into dynamics over large length scales, and also provides a non-Markovian generalization and rigorous derivation of the Pauli master equation employing multichromophoric Förster resonance energy transfer rates. A test of the GME-MED for four sites of the Fenna-Matthews-Olson complex demonstrates how coherent dynamics of excitonic populations over coupled chromophores can be accurately described by transitions between subgroups (modules) of delocalized excitons. Application of the GME-MED to the exciton dynamics between a pair of light harvesting complexes in purple bacteria demonstrates its promise as a computationally efficient tool to investigate large scale exciton dynamics in complex environments.

  6. Algebraic Structure of Discrete Zero Curvature Equations and Master Symmetries of Discrete Evolution Equations

    NASA Astrophysics Data System (ADS)

    Luo, Lin

    2017-02-01

    In this paper, based on a discrete spectral problem and the corresponding zero curvature representation, the isospectral and nonisospectral lattice hierarchies are proposed. An algebraic structure of discrete zero curvature equations is then established for such integrable systems. the commutation relations of Lax operators corresponding to the isospectral and non-isospectral lattice flows are worked out, the master symmetries of each lattice equation in the isospectral hierarchyand are generated, thus a τ-symmetry algebra for the lattice integrable systems is engendered from this theory. Supported by the National Science Foundation of China under Grant No. 11371244 and the Applied Mathematical Subject of SSPU under Grant No. XXKPY1604

  7. Terahertz master-oscillator power-amplifier quantum cascade lasers

    NASA Astrophysics Data System (ADS)

    Zhu, Huan; Wang, Fangfang; Yan, Quan; Yu, Chenren; Chen, Jianxin; Xu, Gangyi; He, Li; Li, Lianhe; Chen, Li; Giles Davies, A.; Linfield, Edmund H.; Hao, Jiaming; Vigneron, Pierre-Baptiste; Colombelli, Raffaele

    2016-12-01

    We report on the realization of a monolithically integrated master-oscillator power-amplifier architecture in a terahertz quantum cascade laser (THz-QCL) with a metal-metal waveguide. The master-oscillator section is a first-order distributed feedback (DFB) laser. Instead of using a thick anti-reflection coating, we exploit a diffraction grating together with an absorbing boundary in the power-amplifier section to efficiently extract the laser radiation and suppress the self-lasing in it. The devices demonstrate a stable generation and power amplification of single-mode emission. The amplification factor is about 5, and the output power is approximately twice that of the standard second-order DFB lasers fabricated from the same material. Emission beam pattern with a divergence angle of ˜18 × 40° is achieved. Our work provides an avenue for the realization of single-mode THz-QCLs with high output power and good beam quality.

  8. Multi-time equations, classical and quantum

    PubMed Central

    Petrat, Sören; Tumulka, Roderich

    2014-01-01

    Multi-time equations are evolution equations involving several time variables, one for each particle. Such equations have been considered for the purpose of making theories manifestly Lorentz invariant. We compare their status and significance in classical and quantum physics. PMID:24711721

  9. Bistability in the chemical master equation for dual phosphorylation cycles

    NASA Astrophysics Data System (ADS)

    Bazzani, Armando; Castellani, Gastone C.; Giampieri, Enrico; Remondini, Daniel; Cooper, Leon N.

    2012-06-01

    Dual phospho/dephosphorylation cycles, as well as covalent enzymatic-catalyzed modifications of substrates are widely diffused within cellular systems and are crucial for the control of complex responses such as learning, memory, and cellular fate determination. Despite the large body of deterministic studies and the increasing work aimed at elucidating the effect of noise in such systems, some aspects remain unclear. Here we study the stationary distribution provided by the two-dimensional chemical master equation for a well-known model of a two step phospho/dephosphorylation cycle using the quasi-steady state approximation of enzymatic kinetics. Our aim is to analyze the role of fluctuations and the molecules distribution properties in the transition to a bistable regime. When detailed balance conditions are satisfied it is possible to compute equilibrium distributions in a closed and explicit form. When detailed balance is not satisfied, the stationary non-equilibrium state is strongly influenced by the chemical fluxes. In the last case, we show how the external field derived from the generation and recombination transition rates, can be decomposed by the Helmholtz theorem, into a conservative and a rotational (irreversible) part. Moreover, this decomposition allows to compute the stationary distribution via a perturbative approach. For a finite number of molecules there exists diffusion dynamics in a macroscopic region of the state space where a relevant transition rate between the two critical points is observed. Further, the stationary distribution function can be approximated by the solution of a Fokker-Planck equation. We illustrate the theoretical results using several numerical simulations.

  10. Bistability in the chemical master equation for dual phosphorylation cycles.

    PubMed

    Bazzani, Armando; Castellani, Gastone C; Giampieri, Enrico; Remondini, Daniel; Cooper, Leon N

    2012-06-21

    Dual phospho/dephosphorylation cycles, as well as covalent enzymatic-catalyzed modifications of substrates are widely diffused within cellular systems and are crucial for the control of complex responses such as learning, memory, and cellular fate determination. Despite the large body of deterministic studies and the increasing work aimed at elucidating the effect of noise in such systems, some aspects remain unclear. Here we study the stationary distribution provided by the two-dimensional chemical master equation for a well-known model of a two step phospho/dephosphorylation cycle using the quasi-steady state approximation of enzymatic kinetics. Our aim is to analyze the role of fluctuations and the molecules distribution properties in the transition to a bistable regime. When detailed balance conditions are satisfied it is possible to compute equilibrium distributions in a closed and explicit form. When detailed balance is not satisfied, the stationary non-equilibrium state is strongly influenced by the chemical fluxes. In the last case, we show how the external field derived from the generation and recombination transition rates, can be decomposed by the Helmholtz theorem, into a conservative and a rotational (irreversible) part. Moreover, this decomposition allows to compute the stationary distribution via a perturbative approach. For a finite number of molecules there exists diffusion dynamics in a macroscopic region of the state space where a relevant transition rate between the two critical points is observed. Further, the stationary distribution function can be approximated by the solution of a Fokker-Planck equation. We illustrate the theoretical results using several numerical simulations.

  11. Symmetric and antisymmetric forms of the Pauli master equation

    NASA Astrophysics Data System (ADS)

    Klimenko, A. Y.

    2016-07-01

    When applied to matter and antimatter states, the Pauli master equation (PME) may have two forms: time-symmetric, which is conventional, and time-antisymmetric, which is suggested in the present work. The symmetric and antisymmetric forms correspond to symmetric and antisymmetric extensions of thermodynamics from matter to antimatter — this is demonstrated by proving the corresponding H-theorem. The two forms are based on the thermodynamic similarity of matter and antimatter and differ only in the directions of thermodynamic time for matter and antimatter (the same in the time-symmetric case and the opposite in the time-antisymmetric case). We demonstrate that, while the symmetric form of PME predicts an equibalance between matter and antimatter, the antisymmetric form of PME favours full conversion of antimatter into matter. At this stage, it is impossible to make an experimentally justified choice in favour of the symmetric or antisymmetric versions of thermodynamics since we have no experience of thermodynamic properties of macroscopic objects made of antimatter, but experiments of this kind may become possible in the future.

  12. Symmetric and antisymmetric forms of the Pauli master equation

    PubMed Central

    Klimenko, A. Y.

    2016-01-01

    When applied to matter and antimatter states, the Pauli master equation (PME) may have two forms: time-symmetric, which is conventional, and time-antisymmetric, which is suggested in the present work. The symmetric and antisymmetric forms correspond to symmetric and antisymmetric extensions of thermodynamics from matter to antimatter — this is demonstrated by proving the corresponding H-theorem. The two forms are based on the thermodynamic similarity of matter and antimatter and differ only in the directions of thermodynamic time for matter and antimatter (the same in the time-symmetric case and the opposite in the time-antisymmetric case). We demonstrate that, while the symmetric form of PME predicts an equibalance between matter and antimatter, the antisymmetric form of PME favours full conversion of antimatter into matter. At this stage, it is impossible to make an experimentally justified choice in favour of the symmetric or antisymmetric versions of thermodynamics since we have no experience of thermodynamic properties of macroscopic objects made of antimatter, but experiments of this kind may become possible in the future. PMID:27440454

  13. Master equation simulations of a model of a thermochemical system.

    PubMed

    Kawczyński, Andrzej L; Nowakowski, Bogdan

    2003-09-01

    Master equation approach is used to study the influence of fluctuations on the dynamics of a model thermochemical system. For appropriate values of parameters, the deterministic description of the system gives the subcritical or supercritical Hopf bifurcations. For small systems (containing 100 000 particles) close to the supercritical Hopf bifurcation, the stochastic trajectories obtained from numerical simulations do not allow to distinguish between damped oscillations around a stable focus and sustained oscillations around a small stable limit cycle. This uncertainty disappears if the number of particles in the system is increased (up to 1 000 000). Close to subcritical Hopf bifurcation the stochastic trajectory of the system jumps from the basin of attraction of a stable focus to the basin of attraction of a stable limit cycle. In this case the time dependencies of temperature and concentration of reactant in the system are apparently similar to intermittent chaotic oscillations. The mean first passage time for the transitions from the stable focus to the stable limit cycle show the characteristic exponential dependence on the number of particles. This passage time depends very strongly on the bifurcation parameter (reaction heat), which determines the distance between the stable focus and an unstable limit cycle.

  14. A consistent hierarchy of generalized kinetic equation approximations to the master equation applied to surface catalysis.

    PubMed

    Herschlag, Gregory J; Mitran, Sorin; Lin, Guang

    2015-06-21

    We develop a hierarchy of approximations to the master equation for systems that exhibit translational invariance and finite-range spatial correlation. Each approximation within the hierarchy is a set of ordinary differential equations that considers spatial correlations of varying lattice distance; the assumption is that the full system will have finite spatial correlations and thus the behavior of the models within the hierarchy will approach that of the full system. We provide evidence of this convergence in the context of one- and two-dimensional numerical examples. Lower levels within the hierarchy that consider shorter spatial correlations are shown to be up to three orders of magnitude faster than traditional kinetic Monte Carlo methods (KMC) for one-dimensional systems, while predicting similar system dynamics and steady states as KMC methods. We then test the hierarchy on a two-dimensional model for the oxidation of CO on RuO2(110), showing that low-order truncations of the hierarchy efficiently capture the essential system dynamics. By considering sequences of models in the hierarchy that account for longer spatial correlations, successive model predictions may be used to establish empirical approximation of error estimates. The hierarchy may be thought of as a class of generalized phenomenological kinetic models since each element of the hierarchy approximates the master equation and the lowest level in the hierarchy is identical to a simple existing phenomenological kinetic models.

  15. Derivation of exact master equation with stochastic description: dissipative harmonic oscillator.

    PubMed

    Li, Haifeng; Shao, Jiushu; Wang, Shikuan

    2011-11-01

    A systematic procedure for deriving the master equation of a dissipative system is reported in the framework of stochastic description. For the Caldeira-Leggett model of the harmonic-oscillator bath, a detailed and elementary derivation of the bath-induced stochastic field is presented. The dynamics of the system is thereby fully described by a stochastic differential equation, and the desired master equation would be acquired with statistical averaging. It is shown that the existence of a closed-form master equation depends on the specificity of the system as well as the feature of the dissipation characterized by the spectral density function. For a dissipative harmonic oscillator it is observed that the correlation between the stochastic field due to the bath and the system can be decoupled, and the master equation naturally results. Such an equation possesses the Lindblad form in which time-dependent coefficients are determined by a set of integral equations. It is proved that the obtained master equation is equivalent to the well-known Hu-Paz-Zhang equation based on the path-integral technique. The procedure is also used to obtain the master equation of a dissipative harmonic oscillator in time-dependent fields.

  16. Zakharov equations in quantum dusty plasmas

    SciTech Connect

    Sayed, F.; Vladimirov, S. V.; Ishihara, O.

    2015-08-15

    By generalizing the formalism of modulational interactions in quantum dusty plasmas, we derive the kinetic quantum Zakharov equations in dusty plasmas that describe nonlinear coupling of high frequency Langmuir waves to low frequency plasma density variations, for cases of non-degenerate and degenerate plasma electrons.

  17. ACCURATE CHEMICAL MASTER EQUATION SOLUTION USING MULTI-FINITE BUFFERS

    PubMed Central

    Cao, Youfang; Terebus, Anna; Liang, Jie

    2016-01-01

    The discrete chemical master equation (dCME) provides a fundamental framework for studying stochasticity in mesoscopic networks. Because of the multi-scale nature of many networks where reaction rates have large disparity, directly solving dCMEs is intractable due to the exploding size of the state space. It is important to truncate the state space effectively with quantified errors, so accurate solutions can be computed. It is also important to know if all major probabilistic peaks have been computed. Here we introduce the Accurate CME (ACME) algorithm for obtaining direct solutions to dCMEs. With multi-finite buffers for reducing the state space by O(n!), exact steady-state and time-evolving network probability landscapes can be computed. We further describe a theoretical framework of aggregating microstates into a smaller number of macrostates by decomposing a network into independent aggregated birth and death processes, and give an a priori method for rapidly determining steady-state truncation errors. The maximal sizes of the finite buffers for a given error tolerance can also be pre-computed without costly trial solutions of dCMEs. We show exactly computed probability landscapes of three multi-scale networks, namely, a 6-node toggle switch, 11-node phage-lambda epigenetic circuit, and 16-node MAPK cascade network, the latter two with no known solutions. We also show how probabilities of rare events can be computed from first-passage times, another class of unsolved problems challenging for simulation-based techniques due to large separations in time scales. Overall, the ACME method enables accurate and efficient solutions of the dCME for a large class of networks. PMID:27761104

  18. Accurate chemical master equation solution using multi-finite buffers

    SciTech Connect

    Cao, Youfang; Terebus, Anna; Liang, Jie

    2016-06-29

    Here, the discrete chemical master equation (dCME) provides a fundamental framework for studying stochasticity in mesoscopic networks. Because of the multiscale nature of many networks where reaction rates have a large disparity, directly solving dCMEs is intractable due to the exploding size of the state space. It is important to truncate the state space effectively with quantified errors, so accurate solutions can be computed. It is also important to know if all major probabilistic peaks have been computed. Here we introduce the accurate CME (ACME) algorithm for obtaining direct solutions to dCMEs. With multifinite buffers for reducing the state space by $O(n!)$, exact steady-state and time-evolving network probability landscapes can be computed. We further describe a theoretical framework of aggregating microstates into a smaller number of macrostates by decomposing a network into independent aggregated birth and death processes and give an a priori method for rapidly determining steady-state truncation errors. The maximal sizes of the finite buffers for a given error tolerance can also be precomputed without costly trial solutions of dCMEs. We show exactly computed probability landscapes of three multiscale networks, namely, a 6-node toggle switch, 11-node phage-lambda epigenetic circuit, and 16-node MAPK cascade network, the latter two with no known solutions. We also show how probabilities of rare events can be computed from first-passage times, another class of unsolved problems challenging for simulation-based techniques due to large separations in time scales. Overall, the ACME method enables accurate and efficient solutions of the dCME for a large class of networks.

  19. Accurate chemical master equation solution using multi-finite buffers

    DOE PAGES

    Cao, Youfang; Terebus, Anna; Liang, Jie

    2016-06-29

    Here, the discrete chemical master equation (dCME) provides a fundamental framework for studying stochasticity in mesoscopic networks. Because of the multiscale nature of many networks where reaction rates have a large disparity, directly solving dCMEs is intractable due to the exploding size of the state space. It is important to truncate the state space effectively with quantified errors, so accurate solutions can be computed. It is also important to know if all major probabilistic peaks have been computed. Here we introduce the accurate CME (ACME) algorithm for obtaining direct solutions to dCMEs. With multifinite buffers for reducing the state spacemore » by $O(n!)$, exact steady-state and time-evolving network probability landscapes can be computed. We further describe a theoretical framework of aggregating microstates into a smaller number of macrostates by decomposing a network into independent aggregated birth and death processes and give an a priori method for rapidly determining steady-state truncation errors. The maximal sizes of the finite buffers for a given error tolerance can also be precomputed without costly trial solutions of dCMEs. We show exactly computed probability landscapes of three multiscale networks, namely, a 6-node toggle switch, 11-node phage-lambda epigenetic circuit, and 16-node MAPK cascade network, the latter two with no known solutions. We also show how probabilities of rare events can be computed from first-passage times, another class of unsolved problems challenging for simulation-based techniques due to large separations in time scales. Overall, the ACME method enables accurate and efficient solutions of the dCME for a large class of networks.« less

  20. ACCURATE CHEMICAL MASTER EQUATION SOLUTION USING MULTI-FINITE BUFFERS.

    PubMed

    Cao, Youfang; Terebus, Anna; Liang, Jie

    2016-01-01

    The discrete chemical master equation (dCME) provides a fundamental framework for studying stochasticity in mesoscopic networks. Because of the multi-scale nature of many networks where reaction rates have large disparity, directly solving dCMEs is intractable due to the exploding size of the state space. It is important to truncate the state space effectively with quantified errors, so accurate solutions can be computed. It is also important to know if all major probabilistic peaks have been computed. Here we introduce the Accurate CME (ACME) algorithm for obtaining direct solutions to dCMEs. With multi-finite buffers for reducing the state space by O(n!), exact steady-state and time-evolving network probability landscapes can be computed. We further describe a theoretical framework of aggregating microstates into a smaller number of macrostates by decomposing a network into independent aggregated birth and death processes, and give an a priori method for rapidly determining steady-state truncation errors. The maximal sizes of the finite buffers for a given error tolerance can also be pre-computed without costly trial solutions of dCMEs. We show exactly computed probability landscapes of three multi-scale networks, namely, a 6-node toggle switch, 11-node phage-lambda epigenetic circuit, and 16-node MAPK cascade network, the latter two with no known solutions. We also show how probabilities of rare events can be computed from first-passage times, another class of unsolved problems challenging for simulation-based techniques due to large separations in time scales. Overall, the ACME method enables accurate and efficient solutions of the dCME for a large class of networks.

  1. Exact calculation of the time convolutionless master equation generator: Application to the nonequilibrium resonant level model.

    PubMed

    Kidon, Lyran; Wilner, Eli Y; Rabani, Eran

    2015-12-21

    The generalized quantum master equation provides a powerful tool to describe the dynamics in quantum impurity models driven away from equilibrium. Two complementary approaches, one based on Nakajima-Zwanzig-Mori time-convolution (TC) and the other on the Tokuyama-Mori time-convolutionless (TCL) formulations provide a starting point to describe the time-evolution of the reduced density matrix. A key in both approaches is to obtain the so called "memory kernel" or "generator," going beyond second or fourth order perturbation techniques. While numerically converged techniques are available for the TC memory kernel, the canonical approach to obtain the TCL generator is based on inverting a super-operator in the full Hilbert space, which is difficult to perform and thus, nearly all applications of the TCL approach rely on a perturbative scheme of some sort. Here, the TCL generator is expressed using a reduced system propagator which can be obtained from system observables alone and requires the calculation of super-operators and their inverse in the reduced Hilbert space rather than the full one. This makes the formulation amenable to quantum impurity solvers or to diagrammatic techniques, such as the nonequilibrium Green's function. We implement the TCL approach for the resonant level model driven away from equilibrium and compare the time scales for the decay of the generator with that of the memory kernel in the TC approach. Furthermore, the effects of temperature, source-drain bias, and gate potential on the TCL/TC generators are discussed.

  2. Deriving Lindblad master equations with Keldysh diagrams: Correlated gain and loss in higher order perturbation theory

    NASA Astrophysics Data System (ADS)

    Müller, Clemens; Stace, Thomas M.

    2017-01-01

    Motivated by correlated decay processes producing gain, loss, and lasing in driven semiconductor quantum dots [Phys. Rev. Lett. 113, 036801 (2014), 10.1103/PhysRevLett.113.036801; Science 347, 285 (2015), 10.1126/science.aaa2501; Phys. Rev. Lett. 114, 196802 (2015), 10.1103/PhysRevLett.114.196802], we develop a theoretical technique by using Keldysh diagrammatic perturbation theory to derive a Lindblad master equation that goes beyond the usual second-order perturbation theory. We demonstrate the method on the driven dissipative Rabi model, including terms up to fourth order in the interaction between the qubit and both the resonator and environment. This results in a large class of Lindblad dissipators and associated rates which go beyond the terms that have previously been proposed to describe similar systems. All of the additional terms contribute to the system behavior at the same order of perturbation theory. We then apply these results to analyze the phonon-assisted steady-state gain of a microwave field driving a double quantum dot in a resonator. We show that resonator gain and loss are substantially affected by dephasing-assisted dissipative processes in the quantum-dot system. These additional processes, which go beyond recently proposed polaronic theories, are in good quantitative agreement with experimental observations.

  3. A derivation of the mixed quantum-classical Liouville equation from the influence functional formalism.

    PubMed

    Shi, Qiang; Geva, Eitan

    2004-08-22

    We show that the mixed quantum-classical Liouville equation is equivalent to linearizing the forward-backward action in the influence functional. Derivations are provided in terms of either the diabatic or adiabatic basis sets. An application of the mixed quantum-classical Liouville equation for calculating the memory kernel of the generalized quantum master equation is also presented. The accuracy and computational feasibility of such an approach is demonstrated in the case of a two-level system nonlinearly coupled to an anharmonic bath. (c) 2004 American Institute of Physics

  4. Diffusion approximations to the chemical master equation only have a consistent stochastic thermodynamics at chemical equilibrium

    SciTech Connect

    Horowitz, Jordan M.

    2015-07-28

    The stochastic thermodynamics of a dilute, well-stirred mixture of chemically reacting species is built on the stochastic trajectories of reaction events obtained from the chemical master equation. However, when the molecular populations are large, the discrete chemical master equation can be approximated with a continuous diffusion process, like the chemical Langevin equation or low noise approximation. In this paper, we investigate to what extent these diffusion approximations inherit the stochastic thermodynamics of the chemical master equation. We find that a stochastic-thermodynamic description is only valid at a detailed-balanced, equilibrium steady state. Away from equilibrium, where there is no consistent stochastic thermodynamics, we show that one can still use the diffusive solutions to approximate the underlying thermodynamics of the chemical master equation.

  5. Diffusion approximations to the chemical master equation only have a consistent stochastic thermodynamics at chemical equilibrium.

    PubMed

    Horowitz, Jordan M

    2015-07-28

    The stochastic thermodynamics of a dilute, well-stirred mixture of chemically reacting species is built on the stochastic trajectories of reaction events obtained from the chemical master equation. However, when the molecular populations are large, the discrete chemical master equation can be approximated with a continuous diffusion process, like the chemical Langevin equation or low noise approximation. In this paper, we investigate to what extent these diffusion approximations inherit the stochastic thermodynamics of the chemical master equation. We find that a stochastic-thermodynamic description is only valid at a detailed-balanced, equilibrium steady state. Away from equilibrium, where there is no consistent stochastic thermodynamics, we show that one can still use the diffusive solutions to approximate the underlying thermodynamics of the chemical master equation.

  6. Energy transfer in structured and unstructured environments: Master equations beyond the Born-Markov approximations

    SciTech Connect

    Iles-Smith, Jake; Dijkstra, Arend G.; Lambert, Neill; Nazir, Ahsan

    2016-01-28

    We explore excitonic energy transfer dynamics in a molecular dimer system coupled to both structured and unstructured oscillator environments. By extending the reaction coordinate master equation technique developed by Iles-Smith et al. [Phys. Rev. A 90, 032114 (2014)], we go beyond the commonly used Born-Markov approximations to incorporate system-environment correlations and the resultant non-Markovian dynamical effects. We obtain energy transfer dynamics for both underdamped and overdamped oscillator environments that are in perfect agreement with the numerical hierarchical equations of motion over a wide range of parameters. Furthermore, we show that the Zusman equations, which may be obtained in a semiclassical limit of the reaction coordinate model, are often incapable of describing the correct dynamical behaviour. This demonstrates the necessity of properly accounting for quantum correlations generated between the system and its environment when the Born-Markov approximations no longer hold. Finally, we apply the reaction coordinate formalism to the case of a structured environment comprising of both underdamped (i.e., sharply peaked) and overdamped (broad) components simultaneously. We find that though an enhancement of the dimer energy transfer rate can be obtained when compared to an unstructured environment, its magnitude is rather sensitive to both the dimer-peak resonance conditions and the relative strengths of the underdamped and overdamped contributions.

  7. Fourth-order master equation for a charged harmonic oscillator coupled to an electromagnetic field

    NASA Astrophysics Data System (ADS)

    Kurt, Arzu; Eryigit, Resul

    Using Krylov averaging method, we have derived a fourth-order master equation for a charged harmonic oscillator weakly coupled to an electromagnetic field. Interaction is assumed to be of velocity coupling type which also takes into account the diagmagnetic term. Exact analytical expressions have been obtained for the second, the third and the fourth-order corrections to the diffusion and the drift terms of the master equation. We examined the validity range of the second order master equation in terms of the coupling constant and the bath cutoff frequency and found that for the most values of those parameters, the contribution from the third and the fourth order terms have opposite signs and cancel each other. Inclusion of the third and the fourth-order terms is found to not change the structure of the master equation. Bolu, Turkey.

  8. Numerical integration of the master equation in some models of stochastic epidemiology.

    PubMed

    Jenkinson, Garrett; Goutsias, John

    2012-01-01

    The processes by which disease spreads in a population of individuals are inherently stochastic. The master equation has proven to be a useful tool for modeling such processes. Unfortunately, solving the master equation analytically is possible only in limited cases (e.g., when the model is linear), and thus numerical procedures or approximation methods must be employed. Available approximation methods, such as the system size expansion method of van Kampen, may fail to provide reliable solutions, whereas current numerical approaches can induce appreciable computational cost. In this paper, we propose a new numerical technique for solving the master equation. Our method is based on a more informative stochastic process than the population process commonly used in the literature. By exploiting the structure of the master equation governing this process, we develop a novel technique for calculating the exact solution of the master equation--up to a desired precision--in certain models of stochastic epidemiology. We demonstrate the potential of our method by solving the master equation associated with the stochastic SIR epidemic model. MATLAB software that implements the methods discussed in this paper is freely available as Supporting Information S1.

  9. Coarse-grained kinetic equations for quantum systems

    NASA Astrophysics Data System (ADS)

    Petrov, E. G.

    2013-01-01

    The nonequilibrium density matrix method is employed to derive a master equation for the averaged state populations of an open quantum system subjected to an external high frequency stochastic field. It is shown that if the characteristic time τstoch of the stochastic process is much lower than the characteristic time τsteady of the establishment of the system steady state populations, then on the time scale Δ t ˜ τsteady, the evolution of the system populations can be described by the coarse-grained kinetic equations with the averaged transition rates. As an example, the exact averaging is carried out for the dichotomous Markov process of the kangaroo type.

  10. Statistically testing the validity of analytical and computational approximations to the chemical master equation.

    PubMed

    Jenkinson, Garrett; Goutsias, John

    2013-05-28

    The master equation is used extensively to model chemical reaction systems with stochastic dynamics. However, and despite its phenomenological simplicity, it is not in general possible to compute the solution of this equation. Drawing exact samples from the master equation is possible, but can be computationally demanding, especially when estimating high-order statistical summaries or joint probability distributions. As a consequence, one often relies on analytical approximations to the solution of the master equation or on computational techniques that draw approximative samples from this equation. Unfortunately, it is not in general possible to check whether a particular approximation scheme is valid. The main objective of this paper is to develop an effective methodology to address this problem based on statistical hypothesis testing. By drawing a moderate number of samples from the master equation, the proposed techniques use the well-known Kolmogorov-Smirnov statistic to reject the validity of a given approximation method or accept it with a certain level of confidence. Our approach is general enough to deal with any master equation and can be used to test the validity of any analytical approximation method or any approximative sampling technique of interest. A number of examples, based on the Schlögl model of chemistry and the SIR model of epidemiology, clearly illustrate the effectiveness and potential of the proposed statistical framework.

  11. Dissociation of 1,1,1-trifluoroethane is an intrinsic RRKM process: classical trajectories and successful master equation modeling.

    PubMed

    Matsugi, Akira

    2015-03-12

    Rate constants for thermal decomposition of 1,1,1-trifluoroethane (CH3CF3) in the high-temperature falloff region were previously reported to have an unusual pressure dependence that could not be explained by Rice-Ramsperger-Kassel-Marcus (RRKM) theory in combination with unimolecular master equation analysis. This study investigates the dynamics of the CH3CF3 dissociation and the energy transfer of CH3CF3 in collisions with Ar and Kr by classical trajectory calculations on a global potential energy surface constructed from a large number of quantum chemical calculations. The simulations showed that the ensemble-averaged CH3CF3 populations decay with single exponential profiles that have rate constants close to those predicted by RRKM theory, indicating that the microcanonical ensemble is maintained during decomposition. The trajectory calculation also indicated that a significant portion of the HF product is formed in its vibrationally excited state. Such observation motivated this study to correct some of the reported rate constants for the CH3CF3 decomposition. With the correction applied, the experimental rate constants were well reproduced by the RRKM/master equation calculation using the collisional energy transfer parameters that were also obtained from trajectory calculations. Overall, the title reaction is demonstrated to be another successful example of RRKM/master equation modeling.

  12. Exact calculation of the time convolutionless master equation generator: Application to the nonequilibrium resonant level model

    SciTech Connect

    Kidon, Lyran; Wilner, Eli Y.; Rabani, Eran

    2015-12-21

    The generalized quantum master equation provides a powerful tool to describe the dynamics in quantum impurity models driven away from equilibrium. Two complementary approaches, one based on Nakajima–Zwanzig–Mori time-convolution (TC) and the other on the Tokuyama–Mori time-convolutionless (TCL) formulations provide a starting point to describe the time-evolution of the reduced density matrix. A key in both approaches is to obtain the so called “memory kernel” or “generator,” going beyond second or fourth order perturbation techniques. While numerically converged techniques are available for the TC memory kernel, the canonical approach to obtain the TCL generator is based on inverting a super-operator in the full Hilbert space, which is difficult to perform and thus, nearly all applications of the TCL approach rely on a perturbative scheme of some sort. Here, the TCL generator is expressed using a reduced system propagator which can be obtained from system observables alone and requires the calculation of super-operators and their inverse in the reduced Hilbert space rather than the full one. This makes the formulation amenable to quantum impurity solvers or to diagrammatic techniques, such as the nonequilibrium Green’s function. We implement the TCL approach for the resonant level model driven away from equilibrium and compare the time scales for the decay of the generator with that of the memory kernel in the TC approach. Furthermore, the effects of temperature, source-drain bias, and gate potential on the TCL/TC generators are discussed.

  13. Reply to "Comment on `Quantum Raychaudhuri equation'"

    NASA Astrophysics Data System (ADS)

    Das, Saurya

    2017-03-01

    The preceding Comment claims that the paper "Quantum Raychaudhuri equation" by S. Das, [Phys. Rev. D 89, 084068 (2014), 10.1103/PhysRevD.89.084068] has "problematic points" with regards to its derivation and implications. We show below that the above claim is incorrect, and that there are no problems with the results of Das's paper or its implications.

  14. Quantum kinetic equation for nonequilibrium dense systems

    NASA Astrophysics Data System (ADS)

    Morozov, V. G.; Röpke, G.

    1995-02-01

    Using the density matrix method in the form developed by Zubarev, equations of motion for nonequilibrium quantum systems with continuous short range interactions are derived which describe kinetic and hydrodynamic processes in a consistent way. The T-matrix as well as the two-particle density matrix determining the nonequilibrium collision integral are obtained in the ladder approximation including the Hartree-Fock corrections and the Pauli blocking for intermediate states. It is shown that in this approximation the total energy is conserved. The developed approach to the kinetic theory of dense quantum systems is able to reproduce the virial corrections consistent with the generalized Beth-Uhlenbeck approximation in equilibrium. The contribution of many-particle correlations to the drift term in the quantum kinetic equation for dense systems is discussed.

  15. Relaxation process of quantum system: Stochastic Liouville equation and initial correlation

    SciTech Connect

    Ban, Masashi; Kitajima, Sachiko; Shibata, Fumiaki

    2010-08-15

    Time evolution of a quantum system which is influenced by a stochastically fluctuating environment is studied by means of the stochastic Liouville equation. The two different types of the stochastic Liouville equation and their relation are discussed. The stochastic Liouville equation is shown to be derived from the quantum master equation of the Lindblad under certain conditions. Relaxation processes of single and bipartite quantum systems which are initially correlated with a stochastic environment are investigated. It is shown the possibility that the stochastic fluctuation can create coherence and entanglement of a quantum system with the assistance of the initial correlation. The results are examined in the pure dephasing processes of qubits, which are caused by the nonstationary Gauss-Markov process and two-state jump Markov process.

  16. Master equation for a chemical wave front with perturbation of local equilibrium.

    PubMed

    Dziekan, P; Lemarchand, A; Nowakowski, B

    2011-08-28

    In order to develop a stochastic description of gaseous reaction-diffusion systems, which includes a reaction-induced departure from local equilibrium, we derive a modified expression of the master equation from analytical calculations based on the Boltzmann equation. We apply the method to a chemical wave front of Fisher-Kolmogorov-Petrovsky-Piskunov type, whose propagation speed is known to be sensitive to small perturbations. The results of the modified master equation are compared successfully with microscopic simulations of the particle dynamics using the direct simulation Monte Carlo method. The modified master equation constitutes an efficient tool at the mesoscopic scale, which incorporates the nonequilibrium effect without need of determining the particle velocity distribution function.

  17. The Spatial Chemical Langevin Equation and Reaction Diffusion Master Equations: moments and qualitative solutions.

    PubMed

    Ghosh, Atiyo; Leier, Andre; Marquez-Lago, Tatiana T

    2015-02-27

    It has been established that stochastic effects play an important role in spatio-temporal biochemical networks. A popular method of representing such stochastic systems is the Reaction Diffusion Master Equation (RDME). However, simulating sample paths from the RDME can be computationally expensive, particularly at large populations. Here we investigate an uncommon, but much faster alternative: the Spatial Chemical Langevin Equation (SCLE). We investigate moment equations and correlation functions analytically, then we compare sample paths and moments of the SCLE to the RDME and associated deterministic solutions. Sample paths are generated computationally by the Next Subvolume method (RDME) and the Euler-Maruyama method (SCLE), while a deterministic solution is obtained with an Euler method. We consider the Gray-Scott model, a well-known pattern generating system, and a predator-prey system with spatially inhomogeneous parameters as sample applications. For linear reaction networks, it is well known that the first order moments of all three approaches match, that the RDME and SCLE match to the second moment, and that all approaches diverge at third order moments. For non-linear reaction networks, differential equations governing moments do not form a closed system, but a general moment equation can be compared term wise. All approaches match at the leading order, and the RDME and SCLE match at the second leading order. As expected, the SCLE captures many dynamics of the RDME where deterministic methods fail to represent them. However, areas of the parameter space in the Gray-Scott model exist where either the SCLE and RDME give qualitatively different predictions, or the RDME predicts patterns, while the SCLE does not. The SCLE provides a fast alternative to existing methods for simulation of spatial stochastic biochemical networks, capturing many aspects of dynamics represented by the RDME. This becomes very useful in search of quantitative parameters yielding

  18. Dimensional reduction of the master equation for stochastic chemical networks: The reduced-multiplane method.

    PubMed

    Barzel, Baruch; Biham, Ofer; Kupferman, Raz; Lipshtat, Azi; Zait, Amir

    2010-08-01

    Chemical reaction networks which exhibit strong fluctuations are common in microscopic systems in which reactants appear in low copy numbers. The analysis of these networks requires stochastic methods, which come in two forms: direct integration of the master equation and Monte Carlo simulations. The master equation becomes infeasible for large networks because the number of equations increases exponentially with the number of reactive species. Monte Carlo methods, which are more efficient in integrating over the exponentially large phase space, also become impractical due to the large amounts of noisy data that need to be stored and analyzed. The recently introduced multiplane method [A. Lipshtat and O. Biham, Phys. Rev. Lett. 93, 170601 (2004)] is an efficient framework for the stochastic analysis of large reaction networks. It is a dimensional reduction method, based on the master equation, which provides a dramatic reduction in the number of equations without compromising the accuracy of the results. The reduction is achieved by breaking the network into a set of maximal fully connected subnetworks (maximal cliques). A separate master equation is written for the reduced probability distribution associated with each clique, with suitable coupling terms between them. This method is highly efficient in the case of sparse networks, in which the maximal cliques tend to be small. However, in dense networks some of the cliques may be rather large and the dimensional reduction is not as effective. Furthermore, the derivation of the multiplane equations from the master equation is tedious and difficult. Here we present the reduced-multiplane method in which the maximal cliques are broken down to the fundamental two-vertex cliques. The number of equations is further reduced, making the method highly efficient even for dense networks. Moreover, the equations take a simpler form, which can be easily constructed using a diagrammatic procedure, for any desired network

  19. Solvability of the master equation for dichotomous flow.

    PubMed

    Balakrishnan, V; Van den Broeck, C

    2002-01-01

    We consider the one-dimensional stochastic flow x=f(x)+g(x)xi(t), where xi(t) is a dichotomous Markov noise, and use a simple procedure to identify the conditions under which the integro-differential equation satisfied by the total probability density P(x,t) of the driven variable can be reduced to a differential equation of finite order. This generalizes the enumeration of the "solvable" cases.

  20. Complete positivity of a spin-1/2 master equation with memory

    SciTech Connect

    Maniscalco, Sabrina

    2007-06-15

    We study a non-Markovian spin-1/2 master equation with exponential memory. We derive the conditions under which the dynamical map describing the reduced system dynamics is completely positive, i.e., the nonunitary evolution of the system is compatible with a description in terms of a closed total spin-reservoir system. Our results show that for a zero-T reservoir, the dynamical map of the model here considered is never completely positive. For moderate- and high-T reservoirs, on the contrary, positivity is a necessary and sufficient condition for complete positivity. We also consider the Shabani-Lidar master equation recently introduced [A. Shabani and D.A. Lidar, Phys. Rev. A 71, 020101(R) (2005)] and we demonstrate that such a master equation is always completely positive.

  1. An extended master-equation approach applied to aggregation in freeway traffic

    NASA Astrophysics Data System (ADS)

    Li, Jun-Wei; Lin, Bo-Liang; Huang, Yong-Chang

    2008-02-01

    We restudy the master-equation approach applied to aggregation in a one-dimensional freeway, where the decay transition probabilities for the jump processes are reconstructed based on a car-following model. According to the reconstructed transition probabilities, the clustering behaviours and the stochastic properties of the master equation in a one-lane freeway traffic model are investigated in detail. The numerical results show that the size of the clusters initially below the critical size of the unstable cluster and initially above that of the unstable cluster all enter the same stable state, which also accords with the nucleation theory and is known from the result in earlier work. Moreover, we have obtained more reasonable parameters of the master equation based on some results of cellular automata models.

  2. Vibrational energy flow in the villin headpiece subdomain: Master equation simulations

    SciTech Connect

    Leitner, David M. E-mail: stock@physik.uni-freiburg.de; Buchenberg, Sebastian; Brettel, Paul; Stock, Gerhard E-mail: stock@physik.uni-freiburg.de

    2015-02-21

    We examine vibrational energy flow in dehydrated and hydrated villin headpiece subdomain HP36 by master equation simulations. Transition rates used in the simulations are obtained from communication maps calculated for HP36. In addition to energy flow along the main chain, we identify pathways for energy transport in HP36 via hydrogen bonding between residues quite far in sequence space. The results of the master equation simulations compare well with all-atom non-equilibrium simulations to about 1 ps following initial excitation of the protein, and quite well at long times, though for some residues we observe deviations between the master equation and all-atom simulations at intermediate times from about 1–10 ps. Those deviations are less noticeable for hydrated than dehydrated HP36 due to energy flow into the water.

  3. Coarse master equation from Bayesian analysis of replica molecular dynamics simulations.

    PubMed

    Sriraman, Saravanapriyan; Kevrekidis, Ioannis G; Hummer, Gerhard

    2005-04-14

    We use Bayesian inference to derive the rate coefficients of a coarse master equation from molecular dynamics simulations. Results from multiple short simulation trajectories are used to estimate propagators. A likelihood function constructed as a product of the propagators provides a posterior distribution of the free coefficients in the rate matrix determining the Markovian master equation. Extensions to non-Markovian dynamics are discussed, using the trajectory "paths" as observations. The Markovian approach is illustrated for the filling and emptying transitions of short carbon nanotubes dissolved in water. We show that accurate thermodynamic and kinetic properties, such as free energy surfaces and kinetic rate coefficients, can be computed from coarse master equations obtained through Bayesian inference.

  4. Metabasin approach for computing the master equation dynamics of systems with broken ergodicity.

    PubMed

    Mauro, John C; Loucks, Roger J; Gupta, Prabhat K

    2007-08-16

    We propose a technique for computing the master equation dynamics of systems with broken ergodicity. The technique involves a partitioning of the system into components, or metabasins, where the relaxation times within a metabasin are short compared to an observation time scale. In this manner, equilibrium statistical mechanics is assumed within each metabasin, and the intermetabasin dynamics are computed using a reduced set of master equations. The number of metabasins depends upon both the temperature of the system and its derivative with respect to time. With this technique, the integration time step of the master equations is governed by the observation time scale rather than the fastest transition time between basins. We illustrate the technique using a simple model landscape with seven basins and show validation against direct Euler integration. Finally, we demonstrate the use of the technique for a realistic glass-forming system (viz., selenium) where direct Euler integration is not computationally feasible.

  5. Master equation approach to time-dependent escape rate over a periodically oscillating barrier.

    PubMed

    Wang, Xin-Xin; Bao, Jing-Dong

    2011-01-01

    We propose a master equation approach to investigate the transition function and the escape dynamics of a general damping particle in a metastable potential. The transition function in the master equation is obtained analytically from the Langevin dynamics. We apply it to the oscillating barrier problem, in which the potential is structured by a harmonic potential smoothly linking with an inverse harmonic one, and thus both the barrier height and the curvature of potential change periodically with time. We use a Monte Carlo method to simulate the master equation and then calculate a time-dependent escape rate. This can decrease the coarse grain and save more computing time in comparison with the Langevin simulation. Our result has shown that there is a resonant activation phenomenon for the escape rate in the underdamped case.

  6. Exact dynamics of dissipative electronic systems and quantum transport: Hierarchical equations of motion approach

    NASA Astrophysics Data System (ADS)

    Jin, Jinshuang; Zheng, Xiao; Yan, Yijing

    2008-06-01

    A generalized quantum master equation theory that governs the exact, nonperturbative quantum dissipation and quantum transport is formulated in terms of hierarchically coupled equations of motion for an arbitrary electronic system in contact with electrodes under either a stationary or a nonstationary electrochemical potential bias. The theoretical construction starts with the influence functional in path integral, in which the electron creation and annihilation operators are Grassmann variables. Time derivatives on the influence functionals are then performed in a hierarchical manner. Both the multiple-frequency dispersion and the non-Markovian reservoir parametrization schemes are considered for the desired hierarchy construction. The resulting hierarchical equations of motion formalism is in principle exact and applicable to arbitrary electronic systems, including Coulomb interactions, under the influence of arbitrary time-dependent applied bias voltage and external fields. Both the conventional quantum master equation and the real-time diagrammatic formalism of Schön and co-workers can be readily obtained at well defined limits of the present theory. We also show that for a noninteracting electron system, the present hierarchical equations of motion formalism terminates at the second tier exactly, and the Landuer-Büttiker transport current expression is recovered. The present theory renders an exact and numerically tractable tool to evaluate various transient and stationary quantum transport properties of many-electron systems, together with the involving nonperturbative dissipative dynamics.

  7. Exact dynamics of dissipative electronic systems and quantum transport: Hierarchical equations of motion approach.

    PubMed

    Jin, Jinshuang; Zheng, Xiao; Yan, YiJing

    2008-06-21

    A generalized quantum master equation theory that governs the exact, nonperturbative quantum dissipation and quantum transport is formulated in terms of hierarchically coupled equations of motion for an arbitrary electronic system in contact with electrodes under either a stationary or a nonstationary electrochemical potential bias. The theoretical construction starts with the influence functional in path integral, in which the electron creation and annihilation operators are Grassmann variables. Time derivatives on the influence functionals are then performed in a hierarchical manner. Both the multiple-frequency dispersion and the non-Markovian reservoir parametrization schemes are considered for the desired hierarchy construction. The resulting hierarchical equations of motion formalism is in principle exact and applicable to arbitrary electronic systems, including Coulomb interactions, under the influence of arbitrary time-dependent applied bias voltage and external fields. Both the conventional quantum master equation and the real-time diagrammatic formalism of Schon and co-workers can be readily obtained at well defined limits of the present theory. We also show that for a noninteracting electron system, the present hierarchical equations of motion formalism terminates at the second tier exactly, and the Landuer-Buttiker transport current expression is recovered. The present theory renders an exact and numerically tractable tool to evaluate various transient and stationary quantum transport properties of many-electron systems, together with the involving nonperturbative dissipative dynamics.

  8. Nonlinear quantum equations: Classical field theory

    SciTech Connect

    Rego-Monteiro, M. A.; Nobre, F. D.

    2013-10-15

    An exact classical field theory for nonlinear quantum equations is presented herein. It has been applied recently to a nonlinear Schrödinger equation, and it is shown herein to hold also for a nonlinear generalization of the Klein-Gordon equation. These generalizations were carried by introducing nonlinear terms, characterized by exponents depending on an index q, in such a way that the standard, linear equations, are recovered in the limit q→ 1. The main characteristic of this field theory consists on the fact that besides the usual Ψ(x(vector sign),t), a new field Φ(x(vector sign),t) needs to be introduced in the Lagrangian, as well. The field Φ(x(vector sign),t), which is defined by means of an additional equation, becomes Ψ{sup *}(x(vector sign),t) only when q→ 1. The solutions for the fields Ψ(x(vector sign),t) and Φ(x(vector sign),t) are found herein, being expressed in terms of a q-plane wave; moreover, both field equations lead to the relation E{sup 2}=p{sup 2}c{sup 2}+m{sup 2}c{sup 4}, for all values of q. The fact that such a classical field theory works well for two very distinct nonlinear quantum equations, namely, the Schrödinger and Klein-Gordon ones, suggests that this procedure should be appropriate for a wider class nonlinear equations. It is shown that the standard global gauge invariance is broken as a consequence of the nonlinearity.

  9. Kinetic equations for a nonideal quantum system

    NASA Astrophysics Data System (ADS)

    Bornath, Th.; Kremp, D.; Kraeft, W. D.; Schlanges, M.

    1996-10-01

    In the framework of real-time Green's functions, the general kinetic equations are investigated in a first-order gradient expansion. Within this approximation, the problem of the reconstruction of the two-time correlation functions from the one-time Wigner function was solved. For the Wigner function, a cluster expansion is found in terms of a quasiparticle distribution function. In equilibrium, this expansion leads to the well-known generalized Beth-Uhlenbeck expression of the second virial coefficient. As a special case, the T-matrix approximation for the self-energy is investigated. The quantum kinetic equation derived thus has, besides the (Markovian) Boltzmann collision integral, additional terms due to the retardation expansion which reflect memory effects. Special interest is paid to the case that bound states exist in the system. It is shown that the bound state contribution, which can be introduced via a bilinear expansion of the two-particle T matrix, follows from the first-order retardation term in the general kinetic equation. The full Wigner function is now a sum of one function describing the unbound particles and another one for the bound state contribution. The latter two functions have to be determined from a coupled set of kinetic equations. In contrast to the quantum Boltzmann equation, energy and density of a nonideal system are conserved.

  10. Master equation for a bistable chemical system with perturbed particle velocity distribution function.

    PubMed

    Dziekan, P; Lemarchand, A; Nowakowski, B

    2012-02-01

    We present a modified master equation for a homogeneous gaseous reactive system which includes nonequilibrium corrections due to the reaction-induced perturbation of the particle velocity distribution function. For the Schlögl model, the modified stochastic approach predicts nonequilibrium-induced transitions between different dynamical regimes, including the transformation of a monostable system into a bistable one, and vice versa. These predictions are confirmed by the comparison with microscopic simulations using the direct simulation Monte Carlo method. Compared to microscopic simulations of the particle dynamics, the modified master equation approach proves to be much more efficient.

  11. Cavity master equation for the continuous time dynamics of discrete-spin models

    NASA Astrophysics Data System (ADS)

    Aurell, E.; Del Ferraro, G.; Domínguez, E.; Mulet, R.

    2017-05-01

    We present an alternate method to close the master equation representing the continuous time dynamics of interacting Ising spins. The method makes use of the theory of random point processes to derive a master equation for local conditional probabilities. We analytically test our solution studying two known cases, the dynamics of the mean-field ferromagnet and the dynamics of the one-dimensional Ising system. We present numerical results comparing our predictions with Monte Carlo simulations in three different models on random graphs with finite connectivity: the Ising ferromagnet, the random field Ising model, and the Viana-Bray spin-glass model.

  12. Master equations for pulsed magnetic fields: Application to magnetic molecules

    NASA Astrophysics Data System (ADS)

    Rousochatzakis, Ioannis; Luban, Marshall

    2005-10-01

    We extend spin-lattice relaxation theory to incorporate the use of pulsed magnetic fields for probing the hysteresis effects and magnetization steps and plateaus exhibited, at low temperatures, by the dynamical magnetization of magnetic molecules. The main assumption made is that the lattice degrees of freedom equilibrate in times much shorter than both the experimental time scale (determined by the sweep rate) and the typical spin-lattice relaxation time. We first consider the isotropic case (a magnetic molecule with a ground state of spin S well separated from the excited levels and also the general isotropic Heisenberg-Hamiltonian where all energy levels are relevant) and then we include small off-diagonal terms in the spin Hamiltonian to take into account the Landau-Zener-Stückelberg (LZS) effect. In the first case, and for an S=1/2 magnetic molecule we arrive at the generalized Bloch equation recently used for the magnetic molecule {V6} in [Phys. Rev. Lett. 94, 147204 (2005)]. An analogous equation is derived for the magnetization, at low temperatures, of antiferromagnetic ring systems. The LZS effect is discussed for magnetic molecules with a low spin ground state, for which we arrive at a very convenient set of equations that take into account the combined effects of LZS and thermal transitions. In particular, these equations explain the deviation from exact magnetization reversal at B≈0 observed in {V6} . They also account for the small magnetization plateaus (“magnetic Foehn effect”), following the LZS steps that have been observed in several magnetic molecules. Finally, we discuss the role of the phonon bottleneck effect at low temperatures and specifically we indicate how this can give rise to a pronounced Foehn effect.

  13. Computational Cellular Dynamics Based on the Chemical Master Equation: A Challenge for Understanding Complexity

    PubMed Central

    Liang, Jie; Qian, Hong

    2010-01-01

    Modern molecular biology has always been a great source of inspiration for computational science. Half a century ago, the challenge from understanding macromolecular dynamics has led the way for computations to be part of the tool set to study molecular biology. Twenty-five years ago, the demand from genome science has inspired an entire generation of computer scientists with an interest in discrete mathematics to join the field that is now called bioinformatics. In this paper, we shall lay out a new mathematical theory for dynamics of biochemical reaction systems in a small volume (i.e., mesoscopic) in terms of a stochastic, discrete-state continuous-time formulation, called the chemical master equation (CME). Similar to the wavefunction in quantum mechanics, the dynamically changing probability landscape associated with the state space provides a fundamental characterization of the biochemical reaction system. The stochastic trajectories of the dynamics are best known through the simulations using the Gillespie algorithm. In contrast to the Metropolis algorithm, this Monte Carlo sampling technique does not follow a process with detailed balance. We shall show several examples how CMEs are used to model cellular biochemical systems. We shall also illustrate the computational challenges involved: multiscale phenomena, the interplay between stochasticity and nonlinearity, and how macroscopic determinism arises from mesoscopic dynamics. We point out recent advances in computing solutions to the CME, including exact solution of the steady state landscape and stochastic differential equations that offer alternatives to the Gilespie algorithm. We argue that the CME is an ideal system from which one can learn to understand “complex behavior” and complexity theory, and from which important biological insight can be gained. PMID:24999297

  14. Direct Solution of the Chemical Master Equation Using Quantized Tensor Trains

    PubMed Central

    Kazeev, Vladimir; Khammash, Mustafa; Nip, Michael; Schwab, Christoph

    2014-01-01

    The Chemical Master Equation (CME) is a cornerstone of stochastic analysis and simulation of models of biochemical reaction networks. Yet direct solutions of the CME have remained elusive. Although several approaches overcome the infinite dimensional nature of the CME through projections or other means, a common feature of proposed approaches is their susceptibility to the curse of dimensionality, i.e. the exponential growth in memory and computational requirements in the number of problem dimensions. We present a novel approach that has the potential to “lift” this curse of dimensionality. The approach is based on the use of the recently proposed Quantized Tensor Train (QTT) formatted numerical linear algebra for the low parametric, numerical representation of tensors. The QTT decomposition admits both, algorithms for basic tensor arithmetics with complexity scaling linearly in the dimension (number of species) and sub-linearly in the mode size (maximum copy number), and a numerical tensor rounding procedure which is stable and quasi-optimal. We show how the CME can be represented in QTT format, then use the exponentially-converging -discontinuous Galerkin discretization in time to reduce the CME evolution problem to a set of QTT-structured linear equations to be solved at each time step using an algorithm based on Density Matrix Renormalization Group (DMRG) methods from quantum chemistry. Our method automatically adapts the “basis” of the solution at every time step guaranteeing that it is large enough to capture the dynamics of interest but no larger than necessary, as this would increase the computational complexity. Our approach is demonstrated by applying it to three different examples from systems biology: independent birth-death process, an example of enzymatic futile cycle, and a stochastic switch model. The numerical results on these examples demonstrate that the proposed QTT method achieves dramatic speedups and several orders of magnitude

  15. Computational Cellular Dynamics Based on the Chemical Master Equation: A Challenge for Understanding Complexity.

    PubMed

    Liang, Jie; Qian, Hong

    2010-01-01

    Modern molecular biology has always been a great source of inspiration for computational science. Half a century ago, the challenge from understanding macromolecular dynamics has led the way for computations to be part of the tool set to study molecular biology. Twenty-five years ago, the demand from genome science has inspired an entire generation of computer scientists with an interest in discrete mathematics to join the field that is now called bioinformatics. In this paper, we shall lay out a new mathematical theory for dynamics of biochemical reaction systems in a small volume (i.e., mesoscopic) in terms of a stochastic, discrete-state continuous-time formulation, called the chemical master equation (CME). Similar to the wavefunction in quantum mechanics, the dynamically changing probability landscape associated with the state space provides a fundamental characterization of the biochemical reaction system. The stochastic trajectories of the dynamics are best known through the simulations using the Gillespie algorithm. In contrast to the Metropolis algorithm, this Monte Carlo sampling technique does not follow a process with detailed balance. We shall show several examples how CMEs are used to model cellular biochemical systems. We shall also illustrate the computational challenges involved: multiscale phenomena, the interplay between stochasticity and nonlinearity, and how macroscopic determinism arises from mesoscopic dynamics. We point out recent advances in computing solutions to the CME, including exact solution of the steady state landscape and stochastic differential equations that offer alternatives to the Gilespie algorithm. We argue that the CME is an ideal system from which one can learn to understand "complex behavior" and complexity theory, and from which important biological insight can be gained.

  16. Direct solution of the Chemical Master Equation using quantized tensor trains.

    PubMed

    Kazeev, Vladimir; Khammash, Mustafa; Nip, Michael; Schwab, Christoph

    2014-03-01

    The Chemical Master Equation (CME) is a cornerstone of stochastic analysis and simulation of models of biochemical reaction networks. Yet direct solutions of the CME have remained elusive. Although several approaches overcome the infinite dimensional nature of the CME through projections or other means, a common feature of proposed approaches is their susceptibility to the curse of dimensionality, i.e. the exponential growth in memory and computational requirements in the number of problem dimensions. We present a novel approach that has the potential to "lift" this curse of dimensionality. The approach is based on the use of the recently proposed Quantized Tensor Train (QTT) formatted numerical linear algebra for the low parametric, numerical representation of tensors. The QTT decomposition admits both, algorithms for basic tensor arithmetics with complexity scaling linearly in the dimension (number of species) and sub-linearly in the mode size (maximum copy number), and a numerical tensor rounding procedure which is stable and quasi-optimal. We show how the CME can be represented in QTT format, then use the exponentially-converging hp-discontinuous Galerkin discretization in time to reduce the CME evolution problem to a set of QTT-structured linear equations to be solved at each time step using an algorithm based on Density Matrix Renormalization Group (DMRG) methods from quantum chemistry. Our method automatically adapts the "basis" of the solution at every time step guaranteeing that it is large enough to capture the dynamics of interest but no larger than necessary, as this would increase the computational complexity. Our approach is demonstrated by applying it to three different examples from systems biology: independent birth-death process, an example of enzymatic futile cycle, and a stochastic switch model. The numerical results on these examples demonstrate that the proposed QTT method achieves dramatic speedups and several orders of magnitude storage

  17. Dynamical invariants in a non-Markovian quantum-state-diffusion equation

    NASA Astrophysics Data System (ADS)

    Luo, Da-Wei; Pyshkin, P. V.; Lam, Chi-Hang; Yu, Ting; Lin, Hai-Qing; You, J. Q.; Wu, Lian-Ao

    2015-12-01

    We find dynamical invariants for open quantum systems described by the non-Markovian quantum-state-diffusion (QSD) equation. In stark contrast to closed systems where the dynamical invariant can be identical to the system density operator, these dynamical invariants no longer share the equation of motion for the density operator. Moreover, the invariants obtained with a biorthonormal basis can be used to render an exact solution to the QSD equation and the corresponding non-Markovian dynamics without using master equations or numerical simulations. Significantly we show that we can apply these dynamical invariants to reverse engineering a Hamiltonian that is capable of driving the system to the target state, providing a different way to design control strategy for open quantum systems.

  18. Kinetic Approach for Quantum Hydrodynamic Equations

    NASA Astrophysics Data System (ADS)

    Tessarotto, M.; Ellero, M.; Nicolini, P.

    2008-12-01

    A striking feature of standard quantum mechanics (SQM) is its analogy with classical fluid dynamics. In particular it is well known the Schrödinger equation can be viewed as describing a classical compressible and non-viscous fluid, described by two (quantum) fluid fields {ρ,V}, to be identified with the quantum probability density and velocity field. This feature has suggested the construction of a phase-space hidden-variable description based on a suitable inverse kinetic theory (IKT; Tessarotto et al., 2007). The discovery of this approach has potentially important consequences since it permits to identify the classical dynamical system which advances in time the quantum fluid fields. This type of approach, however requires the identification of additional fluid fields. These can be generally identified with suitable directional fluid temperatures TQM,i (for i = 1,2,3), to be related to the expectation values of momentum fluctuations appearing in the Heisenberg inequalities. Nevertheless the definition given previously for them (Tessarotto et al., 2007) is non-unique. In this paper we intend to propose a criterion, based on the validity of a constant H-theorem, which provides an unique definition for the quantum temperatures.

  19. Power-law Fokker-Planck equation of unimolecular reaction based on the approximation to master equation

    NASA Astrophysics Data System (ADS)

    Zhou, Yanjun; Yin, Cangtao

    2016-12-01

    The Fokker-Planck equation (FPE) of the unimolecular reaction with Tsallis distribution is established by means of approximation to the master equation. The memory effect, taken into transition probability, is relevant and important for lots of anomalous phenomena. The Taylor expansion for large volume is applied to derive the power-law FPE. The steady-state solution of FPE and microscopic dynamics Ito-Langevin equation of concentration variables are therefore obtained and discussed. Two unimolecular reactions are taken as examples and the concentration distributions with different power-law parameters are analyzed, which may imply strong memory effect of hopping process.

  20. Solution of the master equation for Wigner's quasiprobability distribution in phase space for the Brownian motion of a particle in a double well potential.

    PubMed

    Coffey, William T; Kalmykov, Yuri P; Titov, Serguey V

    2007-08-21

    Quantum effects in the Brownian motion of a particle in the symmetric double well potential V(x)=ax(2)2+bx(4)4 are treated using the semiclassical master equation for the time evolution of the Wigner distribution function W(x,p,t) in phase space (x,p). The equilibrium position autocorrelation function, dynamic susceptibility, and escape rate are evaluated via matrix continued fractions in the manner customarily used for the classical Fokker-Planck equation. The escape rate so yielded has a quantum correction depending strongly on the barrier height and is compared with that given analytically by the quantum mechanical reaction rate solution of the Kramers turnover problem. The matrix continued fraction solution substantially agrees with the analytic solution. Moreover, the low-frequency part of the spectrum associated with noise assisted Kramers transitions across the potential barrier may be accurately described by a single Lorentzian with characteristic frequency given by the quantum mechanical reaction rate.

  1. General transient solution of the one-step master equation in one dimension.

    PubMed

    Smith, Stephen; Shahrezaei, Vahid

    2015-06-01

    Exact analytical solutions of the master equation are limited to special cases and exact numerical methods are inefficient. Even the generic one-dimensional, one-step master equation has evaded exact solution, aside from the steady-state case. This type of master equation describes the dynamics of a continuous-time Markov process whose range consists of positive integers and whose transitions are allowed only between adjacent sites. The solution of any master equation can be written as the exponential of a (typically huge) matrix, which requires the calculation of the eigenvalues and eigenvectors of the matrix. Here we propose a linear algebraic method for simplifying this exponential for the general one-dimensional, one-step process. In particular, we prove that the calculation of the eigenvectors is actually not necessary for the computation of exponential, thereby we dramatically cut the time of this calculation. We apply our new methodology to examples from birth-death processes and biochemical networks. We show that the computational time is significantly reduced compared to existing methods.

  2. The quantum Liouville-BGK equation and the moment problem

    NASA Astrophysics Data System (ADS)

    Méhats, Florian; Pinaud, Olivier

    2017-10-01

    This work is devoted to the analysis of the quantum Liouville-BGK equation. This equation arises in the work of Degond and Ringhofer on the derivation of quantum hydrodynamical models from first principles. Their theory consists in transposing to the quantum setting the closure strategy by entropy minimization used for kinetic equations. The starting point is the quantum Liouville-BGK equation, where the collision term is defined via a so-called quantum local equilibrium, defined as a minimizer of the quantum free energy under a local density constraint. We then address three related problems: we prove new results about the regularity of these quantum equilibria; we prove that the quantum Liouville-BGK equation admits a classical solution; and we investigate the long-time behavior of the solutions. The core of the proofs is based on a fine analysis of the properties of the minimizers of the free energy.

  3. Dimensional reduction of the master equation for stochastic chemical networks: The reduced-multiplane method

    NASA Astrophysics Data System (ADS)

    Barzel, Baruch; Biham, Ofer; Kupferman, Raz; Lipshtat, Azi; Zait, Amir

    2010-08-01

    Chemical reaction networks which exhibit strong fluctuations are common in microscopic systems in which reactants appear in low copy numbers. The analysis of these networks requires stochastic methods, which come in two forms: direct integration of the master equation and Monte Carlo simulations. The master equation becomes infeasible for large networks because the number of equations increases exponentially with the number of reactive species. Monte Carlo methods, which are more efficient in integrating over the exponentially large phase space, also become impractical due to the large amounts of noisy data that need to be stored and analyzed. The recently introduced multiplane method [A. Lipshtat and O. Biham, Phys. Rev. Lett. 93, 170601 (2004)10.1103/PhysRevLett.93.170601] is an efficient framework for the stochastic analysis of large reaction networks. It is a dimensional reduction method, based on the master equation, which provides a dramatic reduction in the number of equations without compromising the accuracy of the results. The reduction is achieved by breaking the network into a set of maximal fully connected subnetworks (maximal cliques). A separate master equation is written for the reduced probability distribution associated with each clique, with suitable coupling terms between them. This method is highly efficient in the case of sparse networks, in which the maximal cliques tend to be small. However, in dense networks some of the cliques may be rather large and the dimensional reduction is not as effective. Furthermore, the derivation of the multiplane equations from the master equation is tedious and difficult. Here we present the reduced-multiplane method in which the maximal cliques are broken down to the fundamental two-vertex cliques. The number of equations is further reduced, making the method highly efficient even for dense networks. Moreover, the equations take a simpler form, which can be easily constructed using a diagrammatic procedure

  4. Efficient parametric analysis of the chemical master equation through model order reduction.

    PubMed

    Waldherr, Steffen; Haasdonk, Bernard

    2012-07-02

    Stochastic biochemical reaction networks are commonly modelled by the chemical master equation, and can be simulated as first order linear differential equations through a finite state projection. Due to the very high state space dimension of these equations, numerical simulations are computationally expensive. This is a particular problem for analysis tasks requiring repeated simulations for different parameter values. Such tasks are computationally expensive to the point of infeasibility with the chemical master equation. In this article, we apply parametric model order reduction techniques in order to construct accurate low-dimensional parametric models of the chemical master equation. These surrogate models can be used in various parametric analysis task such as identifiability analysis, parameter estimation, or sensitivity analysis. As biological examples, we consider two models for gene regulation networks, a bistable switch and a network displaying stochastic oscillations. The results show that the parametric model reduction yields efficient models of stochastic biochemical reaction networks, and that these models can be useful for systems biology applications involving parametric analysis problems such as parameter exploration, optimization, estimation or sensitivity analysis.

  5. Approximate-master-equation approach for the Kinouchi-Copelli neural model on networks.

    PubMed

    Wang, Chong-Yang; Wu, Zhi-Xi; Chen, Michael Z Q

    2017-01-01

    In this work, we use the approximate-master-equation approach to study the dynamics of the Kinouchi-Copelli neural model on various networks. By categorizing each neuron in terms of its state and also the states of its neighbors, we are able to uncover how the coupled system evolves with respective to time by directly solving a set of ordinary differential equations. In particular, we can easily calculate the statistical properties of the time evolution of the network instantaneous response, the network response curve, the dynamic range, and the critical point in the framework of the approximate-master-equation approach. The possible usage of the proposed theoretical approach to other spreading phenomena is briefly discussed.

  6. Approximate-master-equation approach for the Kinouchi-Copelli neural model on networks

    NASA Astrophysics Data System (ADS)

    Wang, Chong-Yang; Wu, Zhi-Xi; Chen, Michael Z. Q.

    2017-01-01

    In this work, we use the approximate-master-equation approach to study the dynamics of the Kinouchi-Copelli neural model on various networks. By categorizing each neuron in terms of its state and also the states of its neighbors, we are able to uncover how the coupled system evolves with respective to time by directly solving a set of ordinary differential equations. In particular, we can easily calculate the statistical properties of the time evolution of the network instantaneous response, the network response curve, the dynamic range, and the critical point in the framework of the approximate-master-equation approach. The possible usage of the proposed theoretical approach to other spreading phenomena is briefly discussed.

  7. Yang-Baxter equations and quantum entanglements

    NASA Astrophysics Data System (ADS)

    Ge, Mo-Lin; Xue, Kang; Zhang, Ruo-Yang; Zhao, Qing

    2016-12-01

    In this paper some results associated with a new type of Yang-Baxter equation (YBE) are reviewed. The braiding matrix of Kauffman-Lomonaco has been extended to the solution (called type-II) of Yang-Baxter equation (YBE) and the related chain Hamiltonian is given. The Lorentz additivity for spectral parameters is found, rather than the Galilean rule for the familiar solutions (called type-I) of YBE associated with the usually exact solvable models. Based on the topological basis, the N-dimensional solution of YBE is found to be the Wigner D-functions. The explicit examples for spin-1/2 and spin-1 have been shown. The extremes of ℓ _1-norm of D-functions are introduced to distinguish the type-I from type-II of braiding matrices that also correspond to those of von Neumann entropy for quantum information.

  8. Dynamics of the chemical master equation, a strip of chains of equations in d-dimensional space.

    PubMed

    Galstyan, Vahe; Saakian, David B

    2012-07-01

    We investigate the multichain version of the chemical master equation, when there are transitions between different states inside the long chains, as well as transitions between (a few) different chains. In the discrete version, such a model can describe the connected diffusion processes with jumps between different types. We apply the Hamilton-Jacobi equation to solve some aspects of the model. We derive exact (in the limit of infinite number of particles) results for the dynamic of the maximum of the distribution and the variance of distribution.

  9. Boundary transfer matrices and boundary quantum KZ equations

    SciTech Connect

    Vlaar, Bart

    2015-07-15

    A simple relation between inhomogeneous transfer matrices and boundary quantum Knizhnik-Zamolodchikov (KZ) equations is exhibited for quantum integrable systems with reflecting boundary conditions, analogous to an observation by Gaudin for periodic systems. Thus, the boundary quantum KZ equations receive a new motivation. We also derive the commutativity of Sklyanin’s boundary transfer matrices by merely imposing appropriate reflection equations, in particular without using the conditions of crossing symmetry and unitarity of the R-matrix.

  10. Dirac's equation and the nature of quantum field theory

    NASA Astrophysics Data System (ADS)

    Plotnitsky, Arkady

    2012-11-01

    This paper re-examines the key aspects of Dirac's derivation of his relativistic equation for the electron in order advance our understanding of the nature of quantum field theory. Dirac's derivation, the paper argues, follows the key principles behind Heisenberg's discovery of quantum mechanics, which, the paper also argues, transformed the nature of both theoretical and experimental physics vis-à-vis classical physics and relativity. However, the limit theory (a crucial consideration for both Dirac and Heisenberg) in the case of Dirac's theory was quantum mechanics, specifically, Schrödinger's equation, while in the case of quantum mechanics, in Heisenberg's version, the limit theory was classical mechanics. Dirac had to find a new equation, Dirac's equation, along with a new type of quantum variables, while Heisenberg, to find new theory, was able to use the equations of classical physics, applied to different, quantum-mechanical variables. In this respect, Dirac's task was more similar to that of Schrödinger in his work on his version of quantum mechanics. Dirac's equation reflects a more complex character of quantum electrodynamics or quantum field theory in general and of the corresponding (high-energy) experimental quantum physics vis-à-vis that of quantum mechanics and the (low-energy) experimental quantum physics. The final section examines this greater complexity and its implications for fundamental physics.

  11. Testing the master constraint programme for loop quantum gravity: V. Interacting field theories

    NASA Astrophysics Data System (ADS)

    Dittrich, B.; Thiemann, T.

    2006-02-01

    This is the fifth and final paper in our series of five in which we test the master constraint programme for solving the Hamiltonian constraint in loop quantum gravity. Here we consider interacting quantum field theories, specifically we consider the non-Abelian Gauss constraints of Einstein Yang Mills theory and 2 + 1 gravity. Interestingly, while Yang Mills theory in 4D is not yet rigorously defined as an ordinary (Wightman) quantum field theory on Minkowski space, in background-independent quantum field theories such as loop quantum gravity (LQG) this might become possible by working in a new, background-independent representation. While for the Gauss constraint the master constraint can be solved explicitly, for the 2 + 1 theory we are only able to rigorously define the master constraint operator. We show that the, by other methods known, physical Hilbert is contained in the kernel of the master constraint, however, to systematically derive it by only using spectral methods is as complicated as for 3 + 1 gravity and we therefore leave the complete analysis for 3 + 1 gravity.

  12. Solving the master equation without kinetic Monte Carlo: Tensor train approximations for a CO oxidation model

    SciTech Connect

    Gelß, Patrick Matera, Sebastian Schütte, Christof

    2016-06-01

    In multiscale modeling of heterogeneous catalytic processes, one crucial point is the solution of a Markovian master equation describing the stochastic reaction kinetics. Usually, this is too high-dimensional to be solved with standard numerical techniques and one has to rely on sampling approaches based on the kinetic Monte Carlo method. In this study we break the curse of dimensionality for the direct solution of the Markovian master equation by exploiting the Tensor Train Format for this purpose. The performance of the approach is demonstrated on a first principles based, reduced model for the CO oxidation on the RuO{sub 2}(110) surface. We investigate the complexity for increasing system size and for various reaction conditions. The advantage over the stochastic simulation approach is illustrated by a problem with increased stiffness.

  13. Solving the master equation without kinetic Monte Carlo: Tensor train approximations for a CO oxidation model

    NASA Astrophysics Data System (ADS)

    Gelß, Patrick; Matera, Sebastian; Schütte, Christof

    2016-06-01

    In multiscale modeling of heterogeneous catalytic processes, one crucial point is the solution of a Markovian master equation describing the stochastic reaction kinetics. Usually, this is too high-dimensional to be solved with standard numerical techniques and one has to rely on sampling approaches based on the kinetic Monte Carlo method. In this study we break the curse of dimensionality for the direct solution of the Markovian master equation by exploiting the Tensor Train Format for this purpose. The performance of the approach is demonstrated on a first principles based, reduced model for the CO oxidation on the RuO2(110) surface. We investigate the complexity for increasing system size and for various reaction conditions. The advantage over the stochastic simulation approach is illustrated by a problem with increased stiffness.

  14. A Master Equation Approach to Modeling Short-term Behaviors of the Stock Market

    NASA Astrophysics Data System (ADS)

    Zhao, Conan; Yang, Xiaoxiang; Mazilu, Irina

    2015-03-01

    Short term fluctuations in stock prices are highly random, due to the multitude of external factors acting on the price determination process. While long-term economic factors such as inflation and revenue growth rate affect short-term price fluctuation, it is difficult to obtain the complete set of information and uncertainties associated with a given period of time. Instead, we propose a simpler short-term model based on only prior price averages and extrema. In this paper, we take a master equation under the random walk hypothesis and fit parameters based on AAPL stock price data over the past ten years. We report results for small system sizes and for the short term average price. These results may lead to a general closed-form solution to this particular master equation.

  15. Master equation approach for interacting slow- and stationary-light polaritons

    SciTech Connect

    Kiffner, M.; Hartmann, M. J.

    2010-09-15

    A master equation approach for the description of dark-state polaritons in coherently driven atomic media is presented. This technique provides a description of light-matter interactions under conditions of electromagnetically induced transparency (EIT) that is well suited for the treatment of polariton losses. The master equation approach allows us to describe general polariton-polariton interactions that may be conservative, dissipative, or a mixture of both. In particular, it enables us to study dissipation-induced correlations as a means for the creation of strongly correlated polariton systems. Our technique reveals a loss mechanism for stationary-light polaritons that has not been discussed so far. We find that polariton losses in level configurations with nondegenerate ground states can be a multiple of those in level schemes with degenerate ground states.

  16. A Steady-State Approximation to the Two-Dimensional Master Equation for Chemical Kinetics Calculations.

    PubMed

    Nguyen, Thanh Lam; Stanton, John F

    2015-07-16

    In the field of chemical kinetics, the solution of a two-dimensional master equation that depends explicitly on both total internal energy (E) and total angular momentum (J) is a challenging problem. In this work, a weak-E/fixed-J collisional model (i.e., weak-collisional internal energy relaxation/free-collisional angular momentum relaxation) is used along with the steady-state approach to solve the resulting (simplified) two-dimensional (E,J)-grained master equation. The corresponding solutions give thermal rate constants and product branching ratios as functions of both temperature and pressure. We also have developed a program that can be used to predict and analyze experimental chemical kinetics results. This expedient technique, when combined with highly accurate potential energy surfaces, is cable of providing results that may be meaningfully compared to experiments. The reaction of singlet oxygen with methane proceeding through vibrationally excited methanol is used as an illustrative example.

  17. Recent applications of the Boltzmann master equation to heavy ion precompound decay phenomena

    SciTech Connect

    Blann, M.; Remington, B.A.

    1988-06-01

    The Boltzmann master equation (BME) is described and used as a tool to interpret preequilibrium neutron emission from heavy ion collisions gated on evaporation residue or fission fragments. The same approach is used to interpret neutron spectra gated on deep inelastic and quasi-elastic heavy ion collisions. Less successful applications of BME to proton inclusive data with 40 MeV/u incident /sup 12/C ions are presented, and improvements required in the exciton injection term are discussed.

  18. Eigenvalues of the homogeneous finite linear one step master equation: Applications to downhill folding

    NASA Astrophysics Data System (ADS)

    Lane, Thomas J.; Pande, Vijay S.

    2012-12-01

    Motivated by the observed time scales in protein systems said to fold "downhill," we have studied the finite, linear master equation, with uniform rates forward and backward as a model of the downhill process. By solving for the system eigenvalues, we prove the claim that in situations where there is no free energy barrier a transition between single- and multi-exponential kinetics occurs at sufficient bias (towards the native state). Consequences for protein folding, especially the downhill folding scenario, are briefly discussed.

  19. Master equation for a kinetic model of a trading market and its analytic solution.

    PubMed

    Chatterjee, Arnab; Chakrabarti, Bikas K; Stinchcombe, Robin B

    2005-08-01

    We analyze an ideal-gas-like model of a trading market with quenched random saving factors for its agents and show that the steady state income (m) distribution P(m) in the model has a power law tail with Pareto index nu exactly equal to unity, confirming the earlier numerical studies on this model. The analysis starts with the development of a master equation for the time development of P(m) . Precise solutions are then obtained in some special cases.

  20. Breakdown of the reaction-diffusion master equation with nonelementary rates.

    PubMed

    Smith, Stephen; Grima, Ramon

    2016-05-01

    The chemical master equation (CME) is the exact mathematical formulation of chemical reactions occurring in a dilute and well-mixed volume. The reaction-diffusion master equation (RDME) is a stochastic description of reaction-diffusion processes on a spatial lattice, assuming well mixing only on the length scale of the lattice. It is clear that, for the sake of consistency, the solution of the RDME of a chemical system should converge to the solution of the CME of the same system in the limit of fast diffusion: Indeed, this has been tacitly assumed in most literature concerning the RDME. We show that, in the limit of fast diffusion, the RDME indeed converges to a master equation but not necessarily the CME. We introduce a class of propensity functions, such that if the RDME has propensities exclusively of this class, then the RDME converges to the CME of the same system, whereas if the RDME has propensities not in this class, then convergence is not guaranteed. These are revealed to be elementary and nonelementary propensities, respectively. We also show that independent of the type of propensity, the RDME converges to the CME in the simultaneous limit of fast diffusion and large volumes. We illustrate our results with some simple example systems and argue that the RDME cannot generally be an accurate description of systems with nonelementary rates.

  1. Quantum lattice gas algorithm for the telegraph equation.

    PubMed

    Coffey, Mark W; Colburn, Gabriel G

    2009-06-01

    The telegraph equation combines features of both the diffusion and wave equations and has many applications to heat propagation, transport in disordered media, and elsewhere. We describe a quantum lattice gas algorithm (QLGA) for this partial differential equation with one spatial dimension. This algorithm generalizes one previously known for the diffusion equation. We present an analysis of the algorithm and accompanying simulation results. The QLGA is suitable for simulation on combined classical-quantum computers.

  2. Sqeezing generated by a nonlinear master equation and by amplifying-dissipative Hamiltonians

    NASA Technical Reports Server (NTRS)

    Dodonov, V. V.; Marchiolli, M. A.; Mizrahi, Solomon S.; Moussa, M. H. Y.

    1994-01-01

    In the first part of this contribution we show that the master equation derived from the generalized version of the nonlinear Doebner-Goldin equation leads to the squeezing of one of the quadratures. In the second part we consider two familiar Hamiltonians, the Bateman- Caldirola-Kanai and the optical parametric oscillator; going back to their classical Lagrangian form we introduce a stochastic force and a dissipative factor. From this new Lagrangian we obtain a modified Hamiltonian that treats adequately the simultaneous amplification and dissipation phenomena, presenting squeezing, too.

  3. Neutrino quantum kinetic equations: The collision term

    DOE PAGES

    Blaschke, Daniel N.; Cirigliano, Vincenzo

    2016-08-01

    We derive the collision term relevant for neutrino quantum kinetic equations in the early universe and compact astrophysical objects, displaying its full matrix structure in both flavor and spin degrees of freedom. We include in our analysis neutrino-neutrino processes, scattering and annihilation with electrons and positrons, and neutrino scattering off nucleons (the latter in the low-density limit). After presenting the general structure of the collision terms, we take two instructive limiting cases. The one-flavor limit highlights the structure in helicity space and allows for a straightforward interpretation of the off-diagonal entries in terms of the product of scattering amplitudes ofmore » the two helicity states. As a result, the isotropic limit is relevant for studies of the early universe: in this case the terms involving spin coherence vanish and the collision term can be expressed in terms of two-dimensional integrals, suitable for computational implementation.« less

  4. Emergence of wave equations from quantum geometry

    SciTech Connect

    Majid, Shahn

    2012-09-24

    We argue that classical geometry should be viewed as a special limit of noncommutative geometry in which aspects which are inter-constrained decouple and appear arbitrary in the classical limit. In particular, the wave equation is really a partial derivative in a unified extra-dimensional noncommutative geometry and arises out of the greater rigidity of the noncommutative world not visible in the classical limit. We provide an introduction to this 'wave operator' approach to noncommutative geometry as recently used[27] to quantize any static spacetime metric admitting a spatial conformal Killing vector field, and in particular to construct the quantum Schwarzschild black hole. We also give an introduction to our related result that every classical Riemannian manifold is a shadow of a slightly noncommutative one wherein the meaning of the classical Ricci tensor becomes very natural as the square of a generalised braiding.

  5. Neutrino quantum kinetic equations: The collision term

    SciTech Connect

    Blaschke, Daniel N.; Cirigliano, Vincenzo

    2016-08-01

    We derive the collision term relevant for neutrino quantum kinetic equations in the early universe and compact astrophysical objects, displaying its full matrix structure in both flavor and spin degrees of freedom. We include in our analysis neutrino-neutrino processes, scattering and annihilation with electrons and positrons, and neutrino scattering off nucleons (the latter in the low-density limit). After presenting the general structure of the collision terms, we take two instructive limiting cases. The one-flavor limit highlights the structure in helicity space and allows for a straightforward interpretation of the off-diagonal entries in terms of the product of scattering amplitudes of the two helicity states. As a result, the isotropic limit is relevant for studies of the early universe: in this case the terms involving spin coherence vanish and the collision term can be expressed in terms of two-dimensional integrals, suitable for computational implementation.

  6. Neutrino quantum kinetic equations: The collision term

    SciTech Connect

    Blaschke, Daniel N.; Cirigliano, Vincenzo

    2016-08-01

    We derive the collision term relevant for neutrino quantum kinetic equations in the early universe and compact astrophysical objects, displaying its full matrix structure in both flavor and spin degrees of freedom. We include in our analysis neutrino-neutrino processes, scattering and annihilation with electrons and positrons, and neutrino scattering off nucleons (the latter in the low-density limit). After presenting the general structure of the collision terms, we take two instructive limiting cases. The one-flavor limit highlights the structure in helicity space and allows for a straightforward interpretation of the off-diagonal entries in terms of the product of scattering amplitudes of the two helicity states. As a result, the isotropic limit is relevant for studies of the early universe: in this case the terms involving spin coherence vanish and the collision term can be expressed in terms of two-dimensional integrals, suitable for computational implementation.

  7. Asymptotic orderings and approximations of the Master kinetic equation for large hard spheres systems

    NASA Astrophysics Data System (ADS)

    Tessarotto, Massimo; Asci, Claudio

    2017-05-01

    In this paper the problem is posed of determining the physically-meaningful asymptotic orderings holding for the statistical description of a large N-body system of hard spheres, i.e., formed by N ≡1/ε ≫ 1 particles, which are allowed to undergo instantaneous and purely elastic unary, binary or multiple collisions. Starting point is the axiomatic treatment recently developed [Tessarotto et al., 2013-2016] and the related discovery of an exact kinetic equation realized by Master equation which advances in time the 1-body probability density function (PDF) for such a system. As shown in the paper the task involves introducing appropriate asymptotic orderings in terms of ε for all the physically-relevant parameters. The goal is that of identifying the relevant physically-meaningful asymptotic approximations applicable for the Master kinetic equation, together with their possible relationships with the Boltzmann and Enskog kinetic equations, and holding in appropriate asymptotic regimes. These correspond either to dilute or dense systems and are formed either by small-size or finite-size identical hard spheres, the distinction between the various cases depending on suitable asymptotic orderings in terms of ε.

  8. Birth and death master equation for the evolution of complex networks

    NASA Astrophysics Data System (ADS)

    Alvarez-Martínez, R.; Cocho, G.; Rodríguez, R. F.; Martínez-Mekler, G.

    2014-05-01

    Master equations for the evolution of complex networks with positive (birth) and negative (death) transition probabilities per unit time are analyzed. Explicit equations for the time evolution of the total number of nodes and for the relative node frequencies are given. It is shown that, in the continuous limit, the master equation reduces to a Fokker-Planck equation (FPE). The basic dynamical function for its stationary solution is the ratio between its drift and diffusion coefficients. When this ratio is approximated by partial fractions (Padé's approximants), a hierarchy of stationary solutions of the FPE is obtained analytically, which are expressed as an exponential times the product of powers of monomials and binomials. It is also shown that if the difference between birth and death transition probabilities goes asymptotically to zero, the exponential factor in the solution is absent. Fits to real complex network probability distribution functions are shown. Comparison with rank-ordered data shows that, in general, the value of this exponential factor is close to unity, evidencing crossovers among power-law scale invariant regimes which might be associated to an underlying criticality and are related to a generalization of the beta distribution. The time dependent solution is also obtained analytically in terms of hyper-geometric functions. It is also shown that the FPE has similarity solutions. The limitations of the approach here presented are also discussed.

  9. One parameter family of master equations for logistic growth and BCM theory

    NASA Astrophysics Data System (ADS)

    De Oliveira, L. R.; Castellani, C.; Turchetti, G.

    2015-02-01

    We propose a one parameter family of master equations, for the evolution of a population, having the logistic equation as mean field limit. The parameter α determines the relative weight of linear versus nonlinear terms in the population number n ⩽ N entering the loss term. By varying α from 0 to 1 the equilibrium distribution changes from maximum growth to almost extinction. The former is a Gaussian centered at n = N, the latter is a power law peaked at n = 1. A bimodal distribution is observed in the transition region. When N grows and tends to ∞, keeping the value of α fixed, the distribution tends to a Gaussian centered at n = N whose limit is a delta function corresponding to the stable equilibrium of the mean field equation. The choice of the master equation in this family depends on the equilibrium distribution for finite values of N. The presence of an absorbing state for n = 0 does not change this picture since the extinction mean time grows exponentially fast with N. As a consequence for α close to zero extinction is not observed, whereas when α approaches 1 the relaxation to a power law is observed before extinction occurs. We extend this approach to a well known model of synaptic plasticity, the so called BCM theory in the case of a single neuron with one or two synapses.

  10. Quantum Fokker-Planck-Kramers equation and entropy production.

    PubMed

    de Oliveira, Mário J

    2016-07-01

    We use a canonical quantization procedure to set up a quantum Fokker-Planck-Kramers equation that accounts for quantum dissipation in a thermal environment. The dissipation term is chosen to ensure that the thermodynamic equilibrium is described by the Gibbs state. An expression for the quantum entropy production that properly describes quantum systems in a nonequilibrium stationary state is also provided. The time-dependent solution is given for a quantum harmonic oscillator in contact with a heat bath. We also obtain the stationary solution for a system of two coupled harmonic oscillators in contact with reservoirs at distinct temperatures, from which we obtain the entropy production and the quantum thermal conductance.

  11. Quantum Fokker-Planck-Kramers equation and entropy production

    NASA Astrophysics Data System (ADS)

    de Oliveira, Mário J.

    2016-07-01

    We use a canonical quantization procedure to set up a quantum Fokker-Planck-Kramers equation that accounts for quantum dissipation in a thermal environment. The dissipation term is chosen to ensure that the thermodynamic equilibrium is described by the Gibbs state. An expression for the quantum entropy production that properly describes quantum systems in a nonequilibrium stationary state is also provided. The time-dependent solution is given for a quantum harmonic oscillator in contact with a heat bath. We also obtain the stationary solution for a system of two coupled harmonic oscillators in contact with reservoirs at distinct temperatures, from which we obtain the entropy production and the quantum thermal conductance.

  12. Stochastic quasi-steady state approximations for asymptotic solutions of the chemical master equation.

    PubMed

    Alarcón, Tomás

    2014-05-14

    In this paper, we propose two methods to carry out the quasi-steady state approximation in stochastic models of enzyme catalytic regulation, based on WKB asymptotics of the chemical master equation or of the corresponding partial differential equation for the generating function. The first of the methods we propose involves the development of multiscale generalisation of a WKB approximation of the solution of the master equation, where the separation of time scales is made explicit which allows us to apply the quasi-steady state approximation in a straightforward manner. To the lowest order, the multi-scale WKB method provides a quasi-steady state, Gaussian approximation of the probability distribution. The second method is based on the Hamilton-Jacobi representation of the stochastic process where, as predicted by large deviation theory, the solution of the partial differential equation for the corresponding characteristic function is given in terms of an effective action functional. The optimal transition paths between two states are then given by those paths that maximise the effective action. Such paths are the solutions of the Hamilton equations for the Hamiltonian associated to the effective action functional. The quasi-steady state approximation is applied to the Hamilton equations thus providing an approximation to the optimal transition paths and the transition time between two states. Using this approximation we predict that, unlike the mean-field quasi-steady approximation result, the rate of enzyme catalysis depends explicitly on the initial number of enzyme molecules. The accuracy and validity of our approximated results as well as that of our predictions regarding the behaviour of the stochastic enzyme catalytic models are verified by direct simulation of the stochastic model using Gillespie stochastic simulation algorithm.

  13. Stochastic quasi-steady state approximations for asymptotic solutions of the chemical master equation

    SciTech Connect

    Alarcón, Tomás

    2014-05-14

    In this paper, we propose two methods to carry out the quasi-steady state approximation in stochastic models of enzyme catalytic regulation, based on WKB asymptotics of the chemical master equation or of the corresponding partial differential equation for the generating function. The first of the methods we propose involves the development of multiscale generalisation of a WKB approximation of the solution of the master equation, where the separation of time scales is made explicit which allows us to apply the quasi-steady state approximation in a straightforward manner. To the lowest order, the multi-scale WKB method provides a quasi-steady state, Gaussian approximation of the probability distribution. The second method is based on the Hamilton-Jacobi representation of the stochastic process where, as predicted by large deviation theory, the solution of the partial differential equation for the corresponding characteristic function is given in terms of an effective action functional. The optimal transition paths between two states are then given by those paths that maximise the effective action. Such paths are the solutions of the Hamilton equations for the Hamiltonian associated to the effective action functional. The quasi-steady state approximation is applied to the Hamilton equations thus providing an approximation to the optimal transition paths and the transition time between two states. Using this approximation we predict that, unlike the mean-field quasi-steady approximation result, the rate of enzyme catalysis depends explicitly on the initial number of enzyme molecules. The accuracy and validity of our approximated results as well as that of our predictions regarding the behaviour of the stochastic enzyme catalytic models are verified by direct simulation of the stochastic model using Gillespie stochastic simulation algorithm.

  14. Exact master equation for a spin interacting with a spin bath: Non-Markovianity and negative entropy production rate

    NASA Astrophysics Data System (ADS)

    Bhattacharya, Samyadeb; Misra, Avijit; Mukhopadhyay, Chiranjib; Pati, Arun Kumar

    2017-01-01

    An exact canonical master equation of the Lindblad form is derived for a central spin interacting uniformly with a sea of completely unpolarized spins. The Kraus operators for the dynamical map are also derived. The non-Markovianity of the dynamics in terms of the divisibility breaking of the dynamical map and the increase of the trace distance fidelity between quantum states is shown. Moreover, it is observed that the irreversible entropy production rate is always negative (for a fixed initial state) whenever the dynamics exhibits non-Markovian behavior. In continuation with the study of witnessing non-Markovianity, it is shown that the positive rate of change of the purity of the central qubit is a faithful indicator of the non-Markovian information backflow. Given the experimental feasibility of measuring the purity of a quantum state, a possibility of experimental demonstration of non-Markovianity and the negative irreversible entropy production rate is addressed. This gives the present work considerable practical importance for detecting the non-Markovianity and the negative irreversible entropy production rate.

  15. Unified Einstein-Virasoro Master Equation in the General Non-Linear Sigma Model

    SciTech Connect

    Boer, J. de; Halpern, M.B.

    1996-06-05

    The Virasoro master equation (VME) describes the general affine-Virasoro construction $T=L^abJ_aJ_b+iD^a \\dif J_a$ in the operator algebra of the WZW model, where $L^ab$ is the inverse inertia tensor and $D^a $ is the improvement vector. In this paper, we generalize this construction to find the general (one-loop) Virasoro construction in the operator algebra of the general non-linear sigma model. The result is a unified Einstein-Virasoro master equation which couples the spacetime spin-two field $L^ab$ to the background fields of the sigma model. For a particular solution $L_G^ab$, the unified system reduces to the canonical stress tensors and conventional Einstein equations of the sigma model, and the system reduces to the general affine-Virasoro construction and the VME when the sigma model is taken to be the WZW action. More generally, the unified system describes a space of conformal field theories which is presumably much larger than the sum of the general affine-Virasoro construction and the sigma model with its canonical stress tensors. We also discuss a number of algebraic and geometrical properties of the system, including its relation to an unsolved problem in the theory of $G$-structures on manifolds with torsion.

  16. Proton-pumping mechanism of cytochrome c oxidase: a kinetic master-equation approach.

    PubMed

    Kim, Young C; Hummer, Gerhard

    2012-04-01

    Cytochrome c oxidase is an efficient energy transducer that reduces oxygen to water and converts the released chemical energy into an electrochemical membrane potential. As a true proton pump, cytochrome c oxidase translocates protons across the membrane against this potential. Based on a wealth of experiments and calculations, an increasingly detailed picture of the reaction intermediates in the redox cycle has emerged. However, the fundamental mechanism of proton pumping coupled to redox chemistry remains largely unresolved. Here we examine and extend a kinetic master-equation approach to gain insight into redox-coupled proton pumping in cytochrome c oxidase. Basic principles of the cytochrome c oxidase proton pump emerge from an analysis of the simplest kinetic models that retain essential elements of the experimentally determined structure, energetics, and kinetics, and that satisfy fundamental physical principles. The master-equation models allow us to address the question of how pumping can be achieved in a system in which all reaction steps are reversible. Whereas proton pumping does not require the direct modulation of microscopic reaction barriers, such kinetic gating greatly increases the pumping efficiency. Further efficiency gains can be achieved by partially decoupling the proton uptake pathway from the active-site region. Such a mechanism is consistent with the proposed Glu valve, in which the side chain of a key glutamic acid shuttles between the D channel and the active-site region. We also show that the models predict only small proton leaks even in the absence of turnover. The design principles identified here for cytochrome c oxidase provide a blueprint for novel biology-inspired fuel cells, and the master-equation formulation should prove useful also for other molecular machines. .

  17. Proton-pumping mechanism of cytochrome c oxidase: A kinetic master-equation approach

    PubMed Central

    Kim, Young C.; Hummer, Gerhard

    2011-01-01

    Cytochrome c oxidase (CcO) is an efficient energy transducer that reduces oxygen to water and converts the released chemical energy into an electrochemical membrane potential. As a true proton pump, CcO translocates protons across the membrane against this potential. Based on a wealth of experiments and calculations, an increasingly detailed picture of the reaction intermediates in the redox cycle has emerged. However, the fundamental mechanism of proton pumping coupled to redox chemistry remains largely unresolved. Here we examine and extend a kinetic master-equation approach to gain insight into redox-coupled proton pumping in CcO. Basic principles of the CcO proton pump emerge from an analysis of the simplest kinetic models that retain essential elements of the experimentally determined structure, energetics, and kinetics, and that satisfy fundamental physical principles. The master-equation models allow us to address the question of how pumping can be achieved in a system in which all reaction steps are reversible. Whereas proton pumping does not require the direct modulation of microscopic reaction barriers, such kinetic gating greatly increases the pumping efficiency. Further efficiency gains can be achieved by partially decoupling the proton uptake pathway from the ative-site region. Such a mechanism is consistent with the proposed Glu valve, in which the side chain of a key glutamic acid shuttles between the D channel and the active-site region. We also show that the models predict only small proton leaks even in the absence of turnover. The design principles identified here for CcO provide a blueprint for novel biology-inspired fuel cells, and the master-equation formulation should prove useful also for other molecular machines. PMID:21946020

  18. Computational study of p53 regulation via the chemical master equation

    NASA Astrophysics Data System (ADS)

    Vo, Huy D.; Sidje, Roger B.

    2016-06-01

    A stochastic model of cellular p53 regulation was established in Leenders, and Tuszynski (2013 Front. Oncol. 3 1-16) to study the interactions of p53 with MDM2 proteins, where the stochastic analysis was done using a Monte Carlo approach. We revisit that model here using an alternative scheme, which is to directly solve the chemical master equation (CME) by an adaptive Krylov-based finite state projection method that combines the stochastic simulation algorithm with other computational strategies, namely Krylov approximation techniques to the matrix exponential, divide and conquer, and aggregation. We report numerical results that demonstrate the extend of tackling the CME with this combination of tools.

  19. Fourth-order master equation for a charged harmonic oscillator interacting with the electromagnetic field

    NASA Astrophysics Data System (ADS)

    Kurt, Arzu; Eryigit, Resul

    2015-12-01

    The master equation for a charged harmonic oscillator coupled to an electromagnetic reservoir is investigated up to fourth order in the interaction strength by using Krylov averaging method. The interaction is in the velocity-coupling form and includes a diamagnetic term. Exact analytical expressions for the second-, the third-, and the fourth-order contributions to mass renormalization, decay constant, normal and anomalous diffusion coefficients are obtained for the blackbody type environment. It is found that, generally, the third- and the fourth-order contributions have opposite signs when their magnitudes are comparable to that of the second-order one.

  20. Understanding the finite state projection and related methods for solving the chemical master equation

    NASA Astrophysics Data System (ADS)

    Dinh, Khanh N.; Sidje, Roger B.

    2016-06-01

    The finite state projection (FSP) method has enabled us to solve the chemical master equation of some biological models that were considered out of reach not long ago. Since the original FSP method, much effort has gone into transforming it into an adaptive time-stepping algorithm as well as studying its accuracy. Some of the improvements include the multiple time interval FSP, the sliding windows, and most notably the Krylov-FSP approach. Our goal in this tutorial is to give the reader an overview of the current methods that build on the FSP.

  1. Dissipation in a rotating frame: Master equation, effective temperature, and Lamb shift

    SciTech Connect

    Verso, Alvise; Ankerhold, Joachim

    2010-02-15

    Motivated by recent realizations of microwave-driven nonlinear resonators in superconducting circuits, the impact of environmental degrees of freedom is analyzed as seen from a rotating frame. A system plus reservoir model is applied to consistently derive in the weak coupling limit the master equation for the reduced density in the moving frame and near the first bifurcation threshold. The concept of an effective temperature is introduced to analyze to what extent a detailed balance relation exists. Explicit expressions are also found for the Lamb-shift. Results for ohmic baths are in agreement with experimental findings, while for structured environments population inversion is predicted that may qualitatively explain recent observations.

  2. Understanding the finite state projection and related methods for solving the chemical master equation.

    PubMed

    Dinh, Khanh N; Sidje, Roger B

    2016-05-13

    The finite state projection (FSP) method has enabled us to solve the chemical master equation of some biological models that were considered out of reach not long ago. Since the original FSP method, much effort has gone into transforming it into an adaptive time-stepping algorithm as well as studying its accuracy. Some of the improvements include the multiple time interval FSP, the sliding windows, and most notably the Krylov-FSP approach. Our goal in this tutorial is to give the reader an overview of the current methods that build on the FSP.

  3. Computational study of p53 regulation via the chemical master equation.

    PubMed

    Vo, Huy D; Sidje, Roger B

    2016-04-29

    A stochastic model of cellular p53 regulation was established in Leenders, and Tuszynski (2013 Front. Oncol. 3 1-16) to study the interactions of p53 with MDM2 proteins, where the stochastic analysis was done using a Monte Carlo approach. We revisit that model here using an alternative scheme, which is to directly solve the chemical master equation (CME) by an adaptive Krylov-based finite state projection method that combines the stochastic simulation algorithm with other computational strategies, namely Krylov approximation techniques to the matrix exponential, divide and conquer, and aggregation. We report numerical results that demonstrate the extend of tackling the CME with this combination of tools.

  4. Solving the quantum brachistochrone equation through differential geometry

    NASA Astrophysics Data System (ADS)

    You, Chenglong; Wilde, Mark; Dowling, Jonathan; Wang, Xiaoting

    2016-05-01

    The ability of generating a particular quantum state, or model a physical quantum device by exploring quantum state transfer, is important in many applications such as quantum chemistry, quantum information processing, quantum metrology and cooling. Due to the environmental noise, a quantum device suffers from decoherence causing information loss. Hence, completing the state-generation task in a time-optimal way can be considered as a straightforward method to reduce decoherence. For a quantum system whose Hamiltonian has a fixed type and a finite energy bandwidth, it has been found that the time-optimal quantum evolution can be characterized by the quantum brachistochrone equation. In addition, the brachistochrone curve is found to have a geometric interpretation: it is the limit of a one-parameter family of geodesics on a sub-Riemannian model. Such geodesic-brachistochrone connection provides an efficient numerical method to solve the quantum brachistochrone equation. In this work, we will demonstrate this numerical method by studying the time-optimal state-generating problem on a given quantum spin system. We also find that the Pareto weighted-sum optimization turns out to be a simple but efficient method in solving the quantum time-optimal problems. We would like to acknowledge support from NSF under Award No. CCF-1350397.

  5. Fermi’s golden rule, the origin and breakdown of Markovian master equations, and the relationship between oscillator baths and the random matrix model

    NASA Astrophysics Data System (ADS)

    Santra, Siddhartha; Cruikshank, Benjamin; Balu, Radhakrishnan; Jacobs, Kurt

    2017-10-01

    Fermi’s golden rule applies to a situation in which a single quantum state \\vert \\psi> is coupled to a near-continuum. This ‘quasi-continuum coupling’ structure results in a rate equation for the population of \\vert \\psi> . Here we show that the coupling of a quantum system to the standard model of a thermal environment, a bath of harmonic oscillators, can be decomposed into a ‘cascade’ made up of the quasi-continuum coupling structures of Fermi’s golden rule. This clarifies the connection between the physics of the golden rule and that of a thermal bath, and provides a non-rigorous but physically intuitive derivation of the Markovian master equation directly from the former. The exact solution to the Hamiltonian of the golden rule, known as the Bixon–Jortner model, generalized for an asymmetric spectrum, provides a window on how the evolution induced by the bath deviates from the master equation as one moves outside the Markovian regime. Our analysis also reveals the relationship between the oscillator bath and the ‘random matrix model’ (RMT) of a thermal bath. We show that the cascade structure is the one essential difference between the two models, and the lack of it prevents the RMT from generating transition rates that are independent of the initial state of the system. We suggest that the cascade structure is one of the generic elements of thermalizing many-body systems.

  6. Influence of high-order nonlinear fluctuations in the multivariate susceptible-infectious-recovered master equation.

    PubMed

    Bayati, Basil S; Eckhoff, Philip A

    2012-12-01

    We perform a high-order analytical expansion of the epidemiological susceptible-infectious-recovered multivariate master equation and include terms up to and beyond single-particle fluctuations. It is shown that higher order approximations yield qualitatively different results than low-order approximations, which is incident to the influence of additional nonlinear fluctuations. The fluctuations can be related to a meaningful physical parameter, the basic reproductive number, which is shown to dictate the rate of divergence in absolute terms from the ordinary differential equations more so than the total number of persons in the system. In epidemiological terms, the effect of single-particle fluctuations ought to be taken into account as the reproductive number approaches unity.

  7. Master equation with quantized atomic motion including dipole-dipole interactions

    NASA Astrophysics Data System (ADS)

    Damanet, François; Braun, Daniel; Martin, John

    2016-05-01

    We derive a markovian master equation for the internal dynamics of an ensemble of two-level atoms including all effects related to the quantization of their motion. Our equation provides a unifying picture of the consequences of recoil and indistinguishability of atoms beyond the Lamb-Dicke regime on both their dissipative and conservative dynamics, and is relevant for experiments with ultracold trapped atoms. We give general expressions for the decay rates and the dipole-dipole shifts for any motional states, and we find analytical formulas for a number of relevant states (Gaussian states, Fock states and thermal states). In particular, we show that the dipole-dipole interactions and cooperative photon emission can be modulated through the external state of motion. The effects predicted should be experimentally observable with Rydberg atoms. FD would like to thank the F.R.S.-FNRS for financial support. FD is a FRIA Grant holder of the Fonds de la Recherche Scientifique-FNRS.

  8. A dynamical low-rank approach to the chemical master equation.

    PubMed

    Jahnke, Tobias; Huisinga, Wilhelm

    2008-11-01

    Stochastic reaction kinetics have increasingly been used to study cellular systems, with applications ranging from viral replication to gene regulatory networks and to signaling pathways. The underlying evolution equation, known as the chemical master equation (CME), can rarely be solved with traditional methods due to the huge number of degrees of freedom. We present a new approach to directly solve the CME by a dynamical low-rank approximation based on the Dirac-Frenkel-McLachlan variational principle. The new approach has the capability to substantially reduce the number of degrees of freedom, and to turn the CME into a computationally tractable problem. We illustrate the accuracy and efficiency of our methods in application to two examples of biological interest.

  9. Comparison of some master equation descriptions of relaxation in complex systems

    NASA Astrophysics Data System (ADS)

    Rajagopal, A. K.; Ngai, K. L.; Rendell, R. W.; Teitler, S.

    1988-03-01

    Several models of relaxation based on master equation approaches have obtained the Kohlrausch fractional exponential form φ(t) = exp - ( {t}/{τ ∗}) 1-n, 0 < n < 1, or its equivalent for the relaxation function in complex systems. Representative models include (i) the Cohen-Grest free-volume theory, (ii) the work of Dhar and Barma, and Skinner based on Glauber's kinetic Ising model, (iii) the theory of De Dominicis et al. based on a random energy model for the spin glass, (iv) the Ogielski-Stein theory based on dynamics in an ultrametric space, and (v) Ngai's theory of time-dependent transition rates. In view of the different nature of these models and because of the claims that they are applicable outside of their original contexts, it is useful to make an intercomparison of these models and their consequences. A presentation of these models is here given based on a unified master equation approach. By experiment, many real systems have been shown to exhibit not only the Kohlrausch form but two additional related properties which are not encompassed in model types (i)-(iv). Only models that include time-dependent transition rates have so far been shown to be consistent with the experimental observations of the three empirical relations.

  10. General features and master equations for structurization in complex dusty plasmas

    SciTech Connect

    Tsytovich, V. N.; Morfill, G. E.

    2012-02-15

    Dust structurization is considered to be typical for complex plasmas. Homogeneous dusty plasmas are shown to be universally unstable. The dusty plasma structurization instability is similar to the gravitational instability and can results in creation of different compact dust structures. A general approach for investigation of the nonlinear stage of structurization in dusty plasmas is proposed and master equations for the description of self-organized structures are formulated in the general form that can be used for any nonlinear model of dust screening. New effects due to the scattering of ions on the nonlinearly screened grains are calculated: nonlinear ion dust drag force and nonlinear ion diffusion. The physics of confinement of dust and plasma components in the equilibria of compact dust structures is presented and is supported by numerical calculations of master equations. The necessary conditions for the existence of equilibrium structures are found for an arbitrary nonlinearity in dust screening. Features of compact dust structures observed in recent experiments agree with the numerically calculated ones. Some proposals for future experiments in spherical chamber are given.

  11. Time autocorrelation function analysis of master equation and its application to atomic clusters.

    PubMed

    Zhang, Chi; Berry, R Stephen

    2005-09-01

    We derive the energy fluctuation Delta(2)E, and the time autocorrelation kappa(tau) and its Fourier transformation--the fluctuation spectra S(omega)--of the master-equation transition matrix. The contribution from each eigenmode of the transition matrix to these fluctuation quantities reveals the relevant importance of the individual mode in the relaxation processes. The time scales associated with these relaxation processes are determined by the corresponding eigenvalues. Unlike traditional time evolution analysis, the autocorrelation function and fluctuation spectra analysis does not involve an arbitrary initial population. It is also more suitable for analyzing the underlying dynamic, kinetic behavior near the equilibrium and the behavior of the long-time-scale rare events. We utilize our technique to analyze the solid-liquid phase coexistence of the 13-atom Morse cluster and the fcc-to-icosahedral structure transition of the 38-atom Lennard-Jones cluster. For the processes studied, the fluctuation spectra from the master equation simplify the analysis of the transition matrix, and the important relaxation modes are easily extracted.

  12. Modeling and simulation of single electron transistor with master equation approach

    NASA Astrophysics Data System (ADS)

    Willy, Frans; Darma, Yudi

    2016-08-01

    In this paper, we discuss modeling and simulation of single dot Single Electron Transistor (SET) using master equation approximation. For SET modeling and simulation, master equation method treats the electron tunneling and its transition probabilistically. The probability of electron tunneling is used to determine the current density in accordance with selected input parameters. The calculation results show fairly accurate electrical characteristics of SET as compared with experimental data. Staircase pattern from I-V are clearly obtained as the main role of coulomb blockade effect in SET system. We also extend our calculation by introduce some additional parameters such as; the effect of working temperature, gate voltage dependent, and the influence of resistance to the device characteristic. We found that increasing operational temperature will promote higher current density, both in forward and reverse bias region. In the case of using single dot with 30 nm × 80 nm × 125 nm dimension, coulomb blockade effect could be reduced by applying gate voltage higher than 3V and setting drain resistance higher than source's. Our studies show an alternative approach in modeling and simulation of electronic devices and could be potential for development of novel nanoelectronic devices.

  13. Stochastic coalescence in finite systems: an algorithm for the numerical solution of the multivariate master equation.

    NASA Astrophysics Data System (ADS)

    Alfonso, Lester; Zamora, Jose; Cruz, Pedro

    2015-04-01

    The stochastic approach to coagulation considers the coalescence process going in a system of a finite number of particles enclosed in a finite volume. Within this approach, the full description of the system can be obtained from the solution of the multivariate master equation, which models the evolution of the probability distribution of the state vector for the number of particles of a given mass. Unfortunately, due to its complexity, only limited results were obtained for certain type of kernels and monodisperse initial conditions. In this work, a novel numerical algorithm for the solution of the multivariate master equation for stochastic coalescence that works for any type of kernels and initial conditions is introduced. The performance of the method was checked by comparing the numerically calculated particle mass spectrum with analytical solutions obtained for the constant and sum kernels, with an excellent correspondence between the analytical and numerical solutions. In order to increase the speedup of the algorithm, software parallelization techniques with OpenMP standard were used, along with an implementation in order to take advantage of new accelerator technologies. Simulations results show an important speedup of the parallelized algorithms. This study was funded by a grant from Consejo Nacional de Ciencia y Tecnologia de Mexico SEP-CONACYT CB-131879. The authors also thanks LUFAC® Computacion SA de CV for CPU time and all the support provided.

  14. Effects of system-bath coupling on a photosynthetic heat engine: A polaron master-equation approach

    NASA Astrophysics Data System (ADS)

    Qin, M.; Shen, H. Z.; Zhao, X. L.; Yi, X. X.

    2017-07-01

    Stimulated by suggestions of quantum effects in energy transport in photosynthesis, the fundamental principles responsible for the near-unit efficiency of the conversion of solar to chemical energy became active again in recent years. Under natural conditions, the formation of stable charge-separation states in bacteria and plant reaction centers is strongly affected by the coupling of electronic degrees of freedom to a wide range of vibrational motions. These inspire and motivate us to explore the effects of the environment on the operation of such complexes. In this paper, we apply the polaron master equation, which offers the possibilities to interpolate between weak and strong system-bath coupling, to study how system-bath couplings affect the exciton-transfer processes in the Photosystem II reaction center described by a quantum heat engine (QHE) model over a wide parameter range. The effects of bath correlation and temperature, together with the combined effects of these factors are also discussed in detail. We interpret these results in terms of noise-assisted transport effect and dynamical localization, which correspond to two mechanisms underpinning the transfer process in photosynthetic complexes: One is resonance energy transfer and the other is the dynamical localization effect captured by the polaron master equation. The effects of system-bath coupling and bath correlation are incorporated in the effective system-bath coupling strength determining whether noise-assisted transport effect or dynamical localization dominates the dynamics and temperature modulates the balance of the two mechanisms. Furthermore, these two mechanisms can be attributed to one physical origin: bath-induced fluctuations. The two mechanisms are manifestations of the dual role played by bath-induced fluctuations depending on the range of parameters. The origin and role of coherence are also discussed. It is the constructive interplay between noise and coherent dynamics, rather

  15. From quantum stochastic differential equations to Gisin-Percival state diffusion

    NASA Astrophysics Data System (ADS)

    Parthasarathy, K. R.; Usha Devi, A. R.

    2017-08-01

    Starting from the quantum stochastic differential equations of Hudson and Parthasarathy [Commun. Math. Phys. 93, 301 (1984)] and exploiting the Wiener-Itô-Segal isomorphism between the boson Fock reservoir space Γ (L2(R+ ) ⊗(Cn⊕Cn ) ) and the Hilbert space L2(μ ) , where μ is the Wiener probability measure of a complex n-dimensional vector-valued standard Brownian motion {B (t ) ,t ≥0 } , we derive a non-linear stochastic Schrödinger equation describing a classical diffusion of states of a quantum system, driven by the Brownian motion B. Changing this Brownian motion by an appropriate Girsanov transformation, we arrive at the Gisin-Percival state diffusion equation [N. Gisin and J. Percival, J. Phys. A 167, 315 (1992)]. This approach also yields an explicit solution of the Gisin-Percival equation, in terms of the Hudson-Parthasarathy unitary process and a randomized Weyl displacement process. Irreversible dynamics of system density operators described by the well-known Gorini-Kossakowski-Sudarshan-Lindblad master equation is unraveled by coarse-graining over the Gisin-Percival quantum state trajectories.

  16. A broadened classical master equation approach for nonadiabatic dynamics at metal surfaces: Beyond the weak molecule-metal coupling limit.

    PubMed

    Dou, Wenjie; Subotnik, Joseph E

    2016-01-14

    A broadened classical master equation (BCME) is proposed for modeling nonadiabatic dynamics for molecules near metal surfaces over a wide range of parameter values and with arbitrary initial conditions. Compared with a standard classical master equation-which is valid in the limit of weak molecule-metal couplings-this BCME should be valid for both weak and strong molecule-metal couplings. (The BCME can be mapped to a Fokker-Planck equation that captures level broadening correctly.) Finally, our BCME can be solved with a simple surface hopping algorithm; numerical tests of equilibrium and dynamical observables look very promising.

  17. Quantum linear Boltzmann equation with finite intercollision time

    SciTech Connect

    Diosi, Lajos

    2009-12-15

    Inconsistencies are pointed out in the usual quantum versions of the classical linear Boltzmann equation constructed for a quantized test particle in a gas. These are related to the incorrect formal treatment of momentum decoherence. We prove that ideal collisions with the molecules would result in complete momentum decoherence, the persistence of coherence is only due to the finite intercollision time. A corresponding quantum linear Boltzmann equation is proposed.

  18. Advanced-Retarded Differential Equations in Quantum Photonic Systems

    NASA Astrophysics Data System (ADS)

    Alvarez-Rodriguez, Unai; Perez-Leija, Armando; Egusquiza, Iñigo L.; Gräfe, Markus; Sanz, Mikel; Lamata, Lucas; Szameit, Alexander; Solano, Enrique

    2017-02-01

    We propose the realization of photonic circuits whose dynamics is governed by advanced-retarded differential equations. Beyond their mathematical interest, these photonic configurations enable the implementation of quantum feedback and feedforward without requiring any intermediate measurement. We show how this protocol can be applied to implement interesting delay effects in the quantum regime, as well as in the classical limit. Our results elucidate the potential of the protocol as a promising route towards integrated quantum control systems on a chip.

  19. Advanced-Retarded Differential Equations in Quantum Photonic Systems

    PubMed Central

    Alvarez-Rodriguez, Unai; Perez-Leija, Armando; Egusquiza, Iñigo L.; Gräfe, Markus; Sanz, Mikel; Lamata, Lucas; Szameit, Alexander; Solano, Enrique

    2017-01-01

    We propose the realization of photonic circuits whose dynamics is governed by advanced-retarded differential equations. Beyond their mathematical interest, these photonic configurations enable the implementation of quantum feedback and feedforward without requiring any intermediate measurement. We show how this protocol can be applied to implement interesting delay effects in the quantum regime, as well as in the classical limit. Our results elucidate the potential of the protocol as a promising route towards integrated quantum control systems on a chip. PMID:28230090

  20. H theorem for generalized entropic forms within a master-equation framework.

    PubMed

    Casas, Gabriela A; Nobre, Fernando D; Curado, Evaldo M F

    2016-03-01

    The H theorem is proven for generalized entropic forms, in the case of a discrete set of states. The associated probability distributions evolve in time according to a master equation, for which the corresponding transition rates depend on these entropic forms. An important equation describing the time evolution of the transition rates and probabilities in such a way as to drive the system towards an equilibrium state is found. In the particular case of Boltzmann-Gibbs entropy, it is shown that this equation is satisfied in the microcanonical ensemble only for symmetric probability transition rates, characterizing a single path to the equilibrium state. This equation fulfils the proof of the H theorem for generalized entropic forms, associated with systems characterized by complex dynamics, e.g., presenting nonsymmetric probability transition rates and more than one path towards the same equilibrium state. Some examples considering generalized entropies of the literature are discussed, showing that they should be applicable to a wide range of natural phenomena, mainly those within the realm of complex systems.

  1. Solving Systems of Linear Equations with a Superconducting Quantum Processor

    NASA Astrophysics Data System (ADS)

    Zheng, Yarui; Song, Chao; Chen, Ming-Cheng; Xia, Benxiang; Liu, Wuxin; Guo, Qiujiang; Zhang, Libo; Xu, Da; Deng, Hui; Huang, Keqiang; Wu, Yulin; Yan, Zhiguang; Zheng, Dongning; Lu, Li; Pan, Jian-Wei; Wang, H.; Lu, Chao-Yang; Zhu, Xiaobo

    2017-05-01

    Superconducting quantum circuits are a promising candidate for building scalable quantum computers. Here, we use a four-qubit superconducting quantum processor to solve a two-dimensional system of linear equations based on a quantum algorithm proposed by Harrow, Hassidim, and Lloyd [Phys. Rev. Lett. 103, 150502 (2009), 10.1103/PhysRevLett.103.150502], which promises an exponential speedup over classical algorithms under certain circumstances. We benchmark the solver with quantum inputs and outputs, and characterize it by nontrace-preserving quantum process tomography, which yields a process fidelity of 0.837 ±0.006 . Our results highlight the potential of superconducting quantum circuits for applications in solving large-scale linear systems, a ubiquitous task in science and engineering.

  2. Solving Systems of Linear Equations with a Superconducting Quantum Processor.

    PubMed

    Zheng, Yarui; Song, Chao; Chen, Ming-Cheng; Xia, Benxiang; Liu, Wuxin; Guo, Qiujiang; Zhang, Libo; Xu, Da; Deng, Hui; Huang, Keqiang; Wu, Yulin; Yan, Zhiguang; Zheng, Dongning; Lu, Li; Pan, Jian-Wei; Wang, H; Lu, Chao-Yang; Zhu, Xiaobo

    2017-05-26

    Superconducting quantum circuits are a promising candidate for building scalable quantum computers. Here, we use a four-qubit superconducting quantum processor to solve a two-dimensional system of linear equations based on a quantum algorithm proposed by Harrow, Hassidim, and Lloyd [Phys. Rev. Lett. 103, 150502 (2009)PRLTAO0031-900710.1103/PhysRevLett.103.150502], which promises an exponential speedup over classical algorithms under certain circumstances. We benchmark the solver with quantum inputs and outputs, and characterize it by nontrace-preserving quantum process tomography, which yields a process fidelity of 0.837±0.006. Our results highlight the potential of superconducting quantum circuits for applications in solving large-scale linear systems, a ubiquitous task in science and engineering.

  3. Surface electromagnetic wave equations in a warm magnetized quantum plasma

    SciTech Connect

    Li, Chunhua; Yang, Weihong; Wu, Zhengwei; Chu, Paul K.

    2014-07-15

    Based on the single-fluid plasma model, a theoretical investigation of surface electromagnetic waves in a warm quantum magnetized inhomogeneous plasma is presented. The surface electromagnetic waves are assumed to propagate on the plane between a vacuum and a warm quantum magnetized plasma. The quantum magnetohydrodynamic model includes quantum diffraction effect (Bohm potential), and quantum statistical pressure is used to derive the new dispersion relation of surface electromagnetic waves. And the general dispersion relation is analyzed in some special cases of interest. It is shown that surface plasma oscillations can be propagated due to quantum effects, and the propagation velocity is enhanced. Furthermore, the external magnetic field has a significant effect on surface wave's dispersion equation. Our work should be of a useful tool for investigating the physical characteristic of surface waves and physical properties of the bounded quantum plasmas.

  4. Derivation of Hodgkin-Huxley equations for a Na+ channel from a master equation for coupled activation and inactivation

    NASA Astrophysics Data System (ADS)

    Vaccaro, S. R.

    2016-11-01

    The Na+ current in nerve and muscle membranes may be described in terms of the activation variable m (t ) and the inactivation variable h (t ) , which are dependent on the transitions of S4 sensors of each of the Na+ channel domains DI to DIV. The time-dependence of the Na+ current and the rate equations satisfied by m (t ) and h (t ) may be derived from the solution to a master equation that describes the coupling between two or three activation sensors regulating the Na+ channel conductance and a two-stage inactivation process. If the inactivation rate from the closed or open states increases as the S4 sensors activate, a more general form of the Hodgkin-Huxley expression for the open-state probability may be derived where m (t ) is dependent on both activation and inactivation processes. The voltage dependence of the rate functions for inactivation and recovery from inactivation are consistent with the empirically determined expressions and exhibit saturation for both depolarized and hyperpolarized clamp potentials.

  5. Derivation of Hodgkin-Huxley equations for a Na^{+} channel from a master equation for coupled activation and inactivation.

    PubMed

    Vaccaro, S R

    2016-11-01

    The Na^{+} current in nerve and muscle membranes may be described in terms of the activation variable m(t) and the inactivation variable h(t), which are dependent on the transitions of S4 sensors of each of the Na^{+} channel domains DI to DIV. The time-dependence of the Na^{+} current and the rate equations satisfied by m(t) and h(t) may be derived from the solution to a master equation that describes the coupling between two or three activation sensors regulating the Na^{+} channel conductance and a two-stage inactivation process. If the inactivation rate from the closed or open states increases as the S4 sensors activate, a more general form of the Hodgkin-Huxley expression for the open-state probability may be derived where m(t) is dependent on both activation and inactivation processes. The voltage dependence of the rate functions for inactivation and recovery from inactivation are consistent with the empirically determined expressions and exhibit saturation for both depolarized and hyperpolarized clamp potentials.

  6. The Schroedinger equation with friction from the quantum trajectory perspective

    SciTech Connect

    Garashchuk, Sophya; Dixit, Vaibhav; Gu Bing; Mazzuca, James

    2013-02-07

    Similarity of equations of motion for the classical and quantum trajectories is used to introduce a friction term dependent on the wavefunction phase into the time-dependent Schroedinger equation. The term describes irreversible energy loss by the quantum system. The force of friction is proportional to the velocity of a quantum trajectory. The resulting Schroedinger equation is nonlinear, conserves wavefunction normalization, and evolves an arbitrary wavefunction into the ground state of the system (of appropriate symmetry if applicable). Decrease in energy is proportional to the average kinetic energy of the quantum trajectory ensemble. Dynamics in the high friction regime is suitable for simple models of reactions proceeding with energy transfer from the system to the environment. Examples of dynamics are given for single and symmetric and asymmetric double well potentials.

  7. Optimizing JPC-based remote entanglement of transmon qubits via stochastic master equation simulations

    NASA Astrophysics Data System (ADS)

    Zalys-Geller, E.; Hatridge, M.; Silveri, M.; Narla, A.; Sliwa, K. M.; Shankar, S.; Girvin, S. M.; Devoret, M. H.

    2015-03-01

    Remote entanglement of two superconducting qubits may be accomplished by first entangling them with flying coherent microwave pulses, and then erasing the which-path information of these pulses by using a non-degenerate parametric amplifier such as the Josephson Parametric Converter (JPC). Crucially, this process requires no direct interaction between the two qubits. The JPC, however, will fail to completely erase the which-path information if the flying microwave pulses encode any difference in dynamics of the two qubit-cavity systems. This which-path information can easily arise from mismatches in the cavity linewidths and the cavity dispersive shifts from their respective qubits. Through analysis of the Stochastic Master Equation for this system, we have found a strategy for shaping the measurement pulses to eliminate the effect of these mismatches on the entangling measurement. We have then confirmed the effectiveness of this strategy by numerical simulation. Work supported by: IARPA, ARO, and NSF.

  8. Master-equation theory of multimode semiconductor lasers. II. Injection locking

    NASA Astrophysics Data System (ADS)

    Eschmann, A.; Gardiner, C. W.

    1996-10-01

    The master-equation theory for multimode semiconductor lasers [A. Eschmann and C. W. Gardiner, Phys. Rev. A 54, 760 (1996)] is adapted to treat the case of an injection-locked laser. Both the intensity noise and the phase noise of the system are examined. A decrease in the total intensity noise and in the inten- sity noises of the individual modes is found for increasing injection power, provided the injection signal does not dominate the entire system. A regime is found in which a reduction of the intensity noise below the shot noise level is obtained which is not single-mode squeezing, but which is due to anticorrelations between the individual modes, and a further regime in which true single-mode squeezing exists is also found. The phase noise is found to decrease with increasing injection strength, in other words as phase locking occurs.

  9. Critical assessment of two-qubit post-Markovian master equations

    NASA Astrophysics Data System (ADS)

    Campbell, S.; Smirne, A.; Mazzola, L.; Lo Gullo, N.; Vacchini, B.; Busch, Th.; Paternostro, M.

    2012-03-01

    A post-Markovian master equation has been recently proposed as a tool to describe the evolution of a system coupled to a memory-keeping environment [A. Shabani and D. A. Lidar, Phys. Rev. APLRAAN1050-294710.1103/PhysRevA.71.020101 71, 020101(R) (2005)]. For a single qubit affected by appropriately chosen environmental conditions, the corresponding dynamics is always legitimate and physical. Here we extend such a situation to the case of two qubits, only one of which experiences the environmental effects. We show how, despite the innocence of such an extension, the introduction of the second qubit should be done cum grano salis to avoid consequences such as the breaking of the positivity of the associated dynamical map. This hints at the necessity of using care when adopting phenomenologically derived models for evolutions occurring outside the Markovian framework.

  10. The spatiotemporal master equation: Approximation of reaction-diffusion dynamics via Markov state modeling

    NASA Astrophysics Data System (ADS)

    Winkelmann, Stefanie; Schütte, Christof

    2016-12-01

    Accurate modeling and numerical simulation of reaction kinetics is a topic of steady interest. We consider the spatiotemporal chemical master equation (ST-CME) as a model for stochastic reaction-diffusion systems that exhibit properties of metastability. The space of motion is decomposed into metastable compartments, and diffusive motion is approximated by jumps between these compartments. Treating these jumps as first-order reactions, simulation of the resulting stochastic system is possible by the Gillespie method. We present the theory of Markov state models as a theoretical foundation of this intuitive approach. By means of Markov state modeling, both the number and shape of compartments and the transition rates between them can be determined. We consider the ST-CME for two reaction-diffusion systems and compare it to more detailed models. Moreover, a rigorous formal justification of the ST-CME by Galerkin projection methods is presented.

  11. A master equation for the probability distribution functions of forces in soft particle packings.

    PubMed

    Saitoh, Kuniyasu; Magnanimo, Vanessa; Luding, Stefan

    2015-02-04

    We study the microscopic response of force-chain networks in jammed soft particles to quasi-static isotropic (de)compressions by molecular dynamics simulations. We show that not only contacts but also interparticle gaps between the nearest neighbors must be considered for the stochastic evolution of the probability distribution functions (PDFs) of forces, where the mutual exchange of contacts and interparticle gaps, i.e. opening and closing contacts, are also crucial to the incremental system behavior. By numerically determining the transition rates for all changes of contacts and gaps, we formulate a Master equation for the PDFs of forces, where the insight one gets from the transition rates is striking: the mean change of forces reflects non-affine system responses, while their fluctuations obey uncorrelated Gaussian statistics. In contrast, interparticle gaps react mostly affine in average, but imply multi-scale correlations according to a much wider stable distribution function.

  12. Reformulation and solution of the master equation for multiple-well chemical reactions.

    PubMed

    Georgievskii, Yuri; Miller, James A; Burke, Michael P; Klippenstein, Stephen J

    2013-11-21

    We consider an alternative formulation of the master equation for complex-forming chemical reactions with multiple wells and bimolecular products. Within this formulation the dynamical phase space consists of only the microscopic populations of the various isomers making up the reactive complex, while the bimolecular reactants and products are treated equally as sources and sinks. This reformulation yields compact expressions for the phenomenological rate coefficients describing all chemical processes, i.e., internal isomerization reactions, bimolecular-to-bimolecular reactions, isomer-to-bimolecular reactions, and bimolecular-to-isomer reactions. The applicability of the detailed balance condition is discussed and confirmed. We also consider the situation where some of the chemical eigenvalues approach the energy relaxation time scale and show how to modify the phenomenological rate coefficients so that they retain their validity.

  13. Degeneration of Trigonometric Dynamical Difference Equations for Quantum Loop Algebras to Trigonometric Casimir Equations for Yangians

    NASA Astrophysics Data System (ADS)

    Balagović, Martina

    2015-03-01

    We show that, under Drinfeld's degeneration (Proceedings of the International Congress of Mathematicians. American Mathematical Society, Providence, pp 798-820, 1987) of quantum loop algebras to Yangians, the trigonometric dynamical difference equations [Etingof and Varchenko (Adv Math 167:74-127, 2002)] for the quantum affine algebra degenerate to the trigonometric Casimir differential equations [Toledano Laredo (J Algebra 329:286-327, 2011)] for Yangians.

  14. Fuchsia : A tool for reducing differential equations for Feynman master integrals to epsilon form

    NASA Astrophysics Data System (ADS)

    Gituliar, Oleksandr; Magerya, Vitaly

    2017-10-01

    We present Fuchsia - an implementation of the Lee algorithm, which for a given system of ordinary differential equations with rational coefficients ∂x J(x , ɛ) = A(x , ɛ) J(x , ɛ) finds a basis transformation T(x , ɛ) , i.e., J(x , ɛ) = T(x , ɛ) J‧(x , ɛ) , such that the system turns into the epsilon form : ∂xJ‧(x , ɛ) = ɛ S(x) J‧(x , ɛ) , where S(x) is a Fuchsian matrix. A system of this form can be trivially solved in terms of polylogarithms as a Laurent series in the dimensional regulator ɛ. That makes the construction of the transformation T(x , ɛ) crucial for obtaining solutions of the initial system. In principle, Fuchsia can deal with any regular systems, however its primary task is to reduce differential equations for Feynman master integrals. It ensures that solutions contain only regular singularities due to the properties of Feynman integrals. Program Files doi:http://dx.doi.org/10.17632/zj6zn9vfkh.1 Licensing provisions: MIT Programming language:Python 2.7 Nature of problem: Feynman master integrals may be calculated from solutions of a linear system of differential equations with rational coefficients. Such a system can be easily solved as an ɛ-series when its epsilon form is known. Hence, a tool which is able to find the epsilon form transformations can be used to evaluate Feynman master integrals. Solution method: The solution method is based on the Lee algorithm (Lee, 2015) which consists of three main steps: fuchsification, normalization, and factorization. During the fuchsification step a given system of differential equations is transformed into the Fuchsian form with the help of the Moser method (Moser, 1959). Next, during the normalization step the system is transformed to the form where eigenvalues of all residues are proportional to the dimensional regulator ɛ. Finally, the system is factorized to the epsilon form by finding an unknown transformation which satisfies a system of linear equations. Additional comments

  15. MESMER: an open-source master equation solver for multi-energy well reactions.

    PubMed

    Glowacki, David R; Liang, Chi-Hsiu; Morley, Christopher; Pilling, Michael J; Robertson, Struan H

    2012-09-27

    The most commonly used theoretical models for describing chemical kinetics are accurate in two limits. When relaxation is fast with respect to reaction time scales, thermal transition state theory (TST) is the theoretical tool of choice. In the limit of slow relaxation, an energy resolved description like RRKM theory is more appropriate. For intermediate relaxation regimes, where much of the chemistry in nature occurs, theoretical approaches are somewhat less well established. However, in recent years master equation approaches have been successfully used to analyze and predict nonequilibrium chemical kinetics across a range of intermediate relaxation regimes spanning atmospheric, combustion, and (very recently) solution phase organic chemistry. In this article, we describe a Master Equation Solver for Multi-Energy Well Reactions (MESMER), a user-friendly, object-oriented, open-source code designed to facilitate kinetic simulations over multi-well molecular energy topologies where energy transfer with an external bath impacts phenomenological kinetics. MESMER offers users a range of user options specified via keywords and also includes some unique statistical mechanics approaches like contracted basis set methods and nonadiabatic RRKM theory for modeling spin-hopping. It is our hope that the design principles implemented in MESMER will facilitate its development and usage by workers across a range of fields concerned with chemical kinetics. As accurate thermodynamics data become more widely available, electronic structure theory is increasingly reliable, and as our fundamental understanding of energy transfer improves, we envision that tools like MESMER will eventually enable routine and reliable prediction of nonequilibrium kinetics in arbitrary systems.

  16. Bimolecular recombination reactions: K-adiabatic and K-active forms of the bimolecular master equations and analytic solutions

    NASA Astrophysics Data System (ADS)

    Ghaderi, Nima

    2016-03-01

    Expressions for a K-adiabatic master equation for a bimolecular recombination rate constant krec are derived for a bimolecular reaction forming a complex with a single well or complexes with multiple well, where K is the component of the total angular momentum along the axis of least moment of inertia of the recombination product. The K-active master equation is also considered. The exact analytic solutions, i.e., the K-adiabatic and K-active steady-state population distribution function of reactive complexes, g(EJK) and g(EJ), respectively, are derived for the K-adiabatic and K-active master equation cases using properties of inhomogeneous integral equations (Fredholm type). The solutions accommodate arbitrary intermolecular energy transfer models, e.g., the single exponential, double exponential, Gaussian, step-ladder, and near-singularity models. At the high pressure limit, the krec for both the K-adiabatic and K-active master equations reduce, respectively, to the K-adiabatic and K-active bimolecular Rice-Ramsperger-Kassel-Marcus theory (high pressure limit expressions). Ozone and its formation from O + O2 are known to exhibit an adiabatic K. The ratio of the K-adiabatic to the K-active recombination rate constants for ozone formation at the high pressure limit is calculated to be ˜0.9 at 300 K. Results on the temperature and pressure dependence of the recombination rate constants and populations of O3 will be presented elsewhere.

  17. Bimolecular recombination reactions: K-adiabatic and K-active forms of the bimolecular master equations and analytic solutions.

    PubMed

    Ghaderi, Nima

    2016-03-28

    Expressions for a K-adiabatic master equation for a bimolecular recombination rate constant krec are derived for a bimolecular reaction forming a complex with a single well or complexes with multiple well, where K is the component of the total angular momentum along the axis of least moment of inertia of the recombination product. The K-active master equation is also considered. The exact analytic solutions, i.e., the K-adiabatic and K-active steady-state population distribution function of reactive complexes, g(EJK) and g(EJ), respectively, are derived for the K-adiabatic and K-active master equation cases using properties of inhomogeneous integral equations (Fredholm type). The solutions accommodate arbitrary intermolecular energy transfer models, e.g., the single exponential, double exponential, Gaussian, step-ladder, and near-singularity models. At the high pressure limit, the krec for both the K-adiabatic and K-active master equations reduce, respectively, to the K-adiabatic and K-active bimolecular Rice-Ramsperger-Kassel-Marcus theory (high pressure limit expressions). Ozone and its formation from O + O2 are known to exhibit an adiabatic K. The ratio of the K-adiabatic to the K-active recombination rate constants for ozone formation at the high pressure limit is calculated to be ∼0.9 at 300 K. Results on the temperature and pressure dependence of the recombination rate constants and populations of O3 will be presented elsewhere.

  18. A wave equation interpolating between classical and quantum mechanics

    NASA Astrophysics Data System (ADS)

    Schleich, W. P.; Greenberger, D. M.; Kobe, D. H.; Scully, M. O.

    2015-10-01

    We derive a ‘master’ wave equation for a family of complex-valued waves {{Φ }}\\equiv R{exp}[{{{i}}S}({cl)}/{{\\hbar }}] whose phase dynamics is dictated by the Hamilton-Jacobi equation for the classical action {S}({cl)}. For a special choice of the dynamics of the amplitude R which eliminates all remnants of classical mechanics associated with {S}({cl)} our wave equation reduces to the Schrödinger equation. In this case the amplitude satisfies a Schrödinger equation analogous to that of a charged particle in an electromagnetic field where the roles of the scalar and the vector potentials are played by the classical energy and the momentum, respectively. In general this amplitude is complex and thereby creates in addition to the classical phase {S}({cl)}/{{\\hbar }} a quantum phase. Classical statistical mechanics, as described by a classical matter wave, follows from our wave equation when we choose the dynamics of the amplitude such that it remains real for all times. Our analysis shows that classical and quantum matter waves are distinguished by two different choices of the dynamics of their amplitudes rather than two values of Planck’s constant. We dedicate this paper to the memory of Richard Lewis Arnowitt—a pioneer of many-body theory, a path finder at the interface of gravity and quantum mechanics, and a true leader in non-relativistic and relativistic quantum field theory.

  19. High-power arrays of quantum cascade laser master-oscillator power-amplifiers.

    PubMed

    Rauter, Patrick; Menzel, Stefan; Goyal, Anish K; Wang, Christine A; Sanchez, Antonio; Turner, George; Capasso, Federico

    2013-02-25

    We report on multi-wavelength arrays of master-oscillator power-amplifier quantum cascade lasers operating at wavelengths between 9.2 and 9.8 μm. All elements of the high-performance array feature longitudinal (spectral) as well as transverse single-mode emission at peak powers between 2.7 and 10 W at room temperature. The performance of two arrays that are based on different seed-section designs is thoroughly studied and compared. High output power and excellent beam quality render the arrays highly suitable for stand-off spectroscopy applications.

  20. Estimating the Accuracy of the Chedoke-McMaster Stroke Assessment Predictive Equations for Stroke Rehabilitation.

    PubMed

    Dang, Mia; Ramsaran, Kalinda D; Street, Melissa E; Syed, S Noreen; Barclay-Goddard, Ruth; Stratford, Paul W; Miller, Patricia A

    2011-01-01

    To estimate the predictive accuracy and clinical usefulness of the Chedoke-McMaster Stroke Assessment (CMSA) predictive equations. A longitudinal prognostic study using historical data obtained from 104 patients admitted post cerebrovascular accident was undertaken. Data were abstracted for all patients undergoing rehabilitation post stroke who also had documented admission and discharge CMSA scores. Published predictive equations were used to determine predicted outcomes. To determine the accuracy and clinical usefulness of the predictive model, shrinkage coefficients and predictions with 95% confidence bands were calculated. Complete data were available for 74 patients with a mean age of 65.3±12.4 years. The shrinkage values for the six Impairment Inventory (II) dimensions varied from -0.05 to 0.09; the shrinkage value for the Activity Inventory (AI) was 0.21. The error associated with predictive values was greater than ±1.5 stages for the II dimensions and greater than ±24 points for the AI. This study shows that the large error associated with the predictions (as defined by the confidence band) for the CMSA II and AI limits their clinical usefulness as a predictive measure. Further research to establish predictive models using alternative statistical procedures is warranted.

  1. The finite state projection algorithm for the solution of the chemical master equation

    NASA Astrophysics Data System (ADS)

    Munsky, Brian; Khammash, Mustafa

    2006-01-01

    This article introduces the finite state projection (FSP) method for use in the stochastic analysis of chemically reacting systems. One can describe the chemical populations of such systems with probability density vectors that evolve according to a set of linear ordinary differential equations known as the chemical master equation (CME). Unlike Monte Carlo methods such as the stochastic simulation algorithm (SSA) or τ leaping, the FSP directly solves or approximates the solution of the CME. If the CME describes a system that has a finite number of distinct population vectors, the FSP method provides an exact analytical solution. When an infinite or extremely large number of population variations is possible, the state space can be truncated, and the FSP method provides a certificate of accuracy for how closely the truncated space approximation matches the true solution. The proposed FSP algorithm systematically increases the projection space in order to meet prespecified tolerance in the total probability density error. For any system in which a sufficiently accurate FSP exists, the FSP algorithm is shown to converge in a finite number of steps. The FSP is utilized to solve two examples taken from the field of systems biology, and comparisons are made between the FSP, the SSA, and τ leaping algorithms. In both examples, the FSP outperforms the SSA in terms of accuracy as well as computational efficiency. Furthermore, due to very small molecular counts in these particular examples, the FSP also performs far more effectively than τ leaping methods.

  2. Master equation-based analysis of a motor-clutch model for cell traction force.

    PubMed

    Bangasser, Benjamin L; Odde, David J

    2013-12-01

    Microenvironmental mechanics play an important role in determining the morphology, traction, migration, proliferation, and differentiation of cells. A stochastic motor-clutch model has been proposed to describe this stiffness sensitivity. In this work, we present a master equation-based ordinary differential equation (ODE) description of the motor-clutch model, from which we derive an analytical expression to for a cell's optimum stiffness (i.e. the stiffness at which the traction force is maximal). This analytical expression provides insight into the requirements for stiffness sensing by establishing fundamental relationships between the key controlling cell-specific parameters. We find that the fundamental controlling parameters are the numbers of motors and clutches (constrained to be nearly equal), and the time scale of the on-off kinetics of the clutches (constrained to favor clutch binding over clutch unbinding). Both the ODE solution and the analytical expression show good agreement with Monte Carlo motor-clutch output, and reduce computation time by several orders of magnitude, which potentially enables long time scale behaviors (hours-days) to be studied computationally in an efficient manner. The ODE solution and the analytical expression may be incorporated into larger scale models of cellular behavior to bridge the gap from molecular time scales to cellular and tissue time scales.

  3. A master equation formalism for macroscopic modeling of asynchronous irregular activity states.

    PubMed

    El Boustani, Sami; Destexhe, Alain

    2009-01-01

    Many efforts have been devoted to modeling asynchronous irregular (AI) activity states, which resemble the complex activity states seen in the cerebral cortex of awake animals. Most of models have considered balanced networks of excitatory and inhibitory spiking neurons in which AI states are sustained through recurrent sparse connectivity, with or without external input. In this letter we propose a mesoscopic description of such AI states. Using master equation formalism, we derive a second-order mean-field set of ordinary differential equations describing the temporal evolution of randomly connected balanced networks. This formalism takes into account finite size effects and is applicable to any neuron model as long as its transfer function can be characterized. We compare the predictions of this approach with numerical simulations for different network configurations and parameter spaces. Considering the randomly connected network as a unit, this approach could be used to build large-scale networks of such connected units, with an aim to model activity states constrained by macroscopic measurements, such as voltage-sensitive dye imaging.

  4. Schroedinger-equation formalism for a dissipative quantum system

    SciTech Connect

    Anisimovas, E.; Matulis, A.

    2007-02-15

    We consider a model dissipative quantum-mechanical system realized by coupling a quantum oscillator to a semi-infinite classical string which serves as a means of energy transfer from the oscillator to the infinity and thus plays the role of a dissipative element. The coupling between the two--quantum and classical--parts of the compound system is treated in the spirit of the mean-field approximation and justification of the validity of such an approach is given. The equations of motion of the classical subsystem are solved explicitly and an effective dissipative Schroedinger equation for the quantum subsystem is obtained. The proposed formalism is illustrated by its application to two basic problems: the decay of the quasistationary state and the calculation of the nonlinear resonance line shape.

  5. Experimental quantum computing to solve systems of linear equations.

    PubMed

    Cai, X-D; Weedbrook, C; Su, Z-E; Chen, M-C; Gu, Mile; Zhu, M-J; Li, Li; Liu, Nai-Le; Lu, Chao-Yang; Pan, Jian-Wei

    2013-06-07

    Solving linear systems of equations is ubiquitous in all areas of science and engineering. With rapidly growing data sets, such a task can be intractable for classical computers, as the best known classical algorithms require a time proportional to the number of variables N. A recently proposed quantum algorithm shows that quantum computers could solve linear systems in a time scale of order log(N), giving an exponential speedup over classical computers. Here we realize the simplest instance of this algorithm, solving 2×2 linear equations for various input vectors on a quantum computer. We use four quantum bits and four controlled logic gates to implement every subroutine required, demonstrating the working principle of this algorithm.

  6. On the structure of the master equation for a two-level system coupled to a thermal bath

    NASA Astrophysics Data System (ADS)

    de Vega, Inés

    2015-04-01

    We derive a master equation from the exact stochastic Liouville-von-Neumann (SLN) equation (Stockburger and Grabert 2002 Phys. Rev. Lett. 88 170407). The latter depends on two correlated noises and describes exactly the dynamics of an oscillator (which can be either harmonic or present an anharmonicity) coupled to an environment at thermal equilibrium. The newly derived master equation is obtained by performing analytically the average over different noise trajectories. It is found to have a complex hierarchical structure that might be helpful to explain the convergence problems occurring when performing numerically the stochastic average of trajectories given by the SLN equation (Koch et al 2008 Phys. Rev. Lett. 100 230402, Koch 2010 PhD thesis Fakultät Mathematik und Naturwissenschaften der Technischen Universitat Dresden).

  7. Loop equations and KDV hierarchy in 2-D quantum gravity

    SciTech Connect

    Fucito, F. ); Martellini, M. )

    1992-04-20

    In this paper a derivation of the loop equation for two-dimensional quantum gravity from the KdV equations and the string equation of the one-matrix model is given. The loop equation was found to be equivalent to an infinite set of linear constraints on the square root of the partition function satisfying the virasoro algebra. Starting form the equations expressing these constraints. The authors are able to rederive the equations of the KdV hierarchy using the vertex operator construction of the A{sup (I)}{sub I} infinite dimensional twisted Kac-Moody algebra. From these considerations it follows that the solutions of the string equation of the one-matrix model are given by a subset of the solutions of the KdV hierarchy.

  8. Stochastic master equation approach for analysis of remote entanglement with Josephson parametric converter amplifier

    NASA Astrophysics Data System (ADS)

    Silveri, M.; Zalys-Geller, E.; Hatridge, M.; Leghtas, Z.; Devoret, M. H.; Girvin, S. M.

    2015-03-01

    In the remote entanglement process, two distant stationary qubits are entangled with separate flying qubits and the which-path information is erased from the flying qubits by interference effects. As a result, an observer cannot tell from which of the two sources a signal came and the probabilistic measurement process generates perfect heralded entanglement between the two signal sources. Notably, the two stationary qubits are spatially separated and there is no direct interaction between them. We study two transmon qubits in superconducting cavities connected to a Josephson Parametric Converter (JPC). The qubit information is encoded in the traveling wave leaking out from each cavity. Remarkably, the quantum-limited phase-preserving amplification of two traveling waves provided by the JPC can work as a which-path information eraser. By using a stochastic master approach we demonstrate the probabilistic production of heralded entangled states and that unequal qubit-cavity pairs can be made indistinguishable by simple engineering of driving fields. Additionally, we will derive measurement rates, measurement optimization strategies and discuss the effects of finite amplification gain, cavity losses, and qubit relaxations and dephasing. Work supported by IARPA, ARO and NSF.

  9. Diffusion described with quantum Langevin equation in tilted periodic potential

    NASA Astrophysics Data System (ADS)

    Duan, Hong-Guang; Liang, Xian-Ting

    2012-11-01

    In this paper, diffusion behavior of Brownian particles moving in a 1D periodic potential landscape has been theoretically investigated by using the general quantum Langevin equation. At first, in the condition of weak disorder, some anomalous diffusive behaviors have been revealed in the process. Then, two types of mean square displacement, ensemble averaged and time averaged mean square displacement, have been investigated in a long time, and the weak ergodicity breaking phenomenon has been revealed. It is shown that the general quantum Langevin equation can exhibit some novel details of the experimental diffusion process.

  10. Variational Equation for Quantum Number Projection at Finite Temperature

    NASA Astrophysics Data System (ADS)

    Tanabe, Kosai; Nakada, Hitoshi

    2008-04-01

    To describe phase transitions in a finite system at finite temperature, we develop a formalism of the variation-after-projection (VAP) of quantum numbers based on the thermofield dynamics (TFD). We derive a new Bardeen-Cooper-Schrieffer (BCS)-type equation by variating the free energy with approximate entropy without violating Peierls inequality. The solution to the new BCS equation describes the S-shape in the specific heat curve and the superfluid-to-normal phase transition caused by the temperature effect. It simulates the exact quantum Monte Carlo results well.

  11. Quantum simulations of neutrino oscillations and the Majorana equation

    NASA Astrophysics Data System (ADS)

    Noh, Changsuk; Rodriguez-Lara, Blas; Angelakis, Dimitris

    2013-03-01

    Two recent works on quantum simulations of relativistic equations are presented. The first is on neutrino oscillations with trapped ions as a generalization of Dirac equation simulation in 1 spatial dimension. It is shown that with two or more ion qubits it is possible to mimic the flavour oscillations of neutrinos. The second part is on quantum simulations of the Majorana equation based on the earlier work by Casanova et al. (PRX 1, 021018). We show that by decoupling the equation, it is possible to simulate with a smaller number of qubits given that one can perform complete tomography, including the spatial degrees of freedom. We acknowledge the financial support by the National Research Foundation and Ministry of Education, Singapore.

  12. Quantum renewal equation for the first detection time of a quantum walk

    NASA Astrophysics Data System (ADS)

    Friedman, H.; Kessler, D. A.; Barkai, E.

    2017-01-01

    We investigate the statistics of the first detected passage time of a quantum walk. The postulates of quantum theory, in particular the collapse of the wave function upon measurement, reveal an intimate connection between the wave function of a process free of measurements, i.e. the solution of the Schrödinger equation, and the statistics of first detection events on a site. For stroboscopic measurements a quantum renewal equation yields basic properties of quantum walks. For example, for a tight binding model on a ring we discover critical sampling times, diverging quantities such as the mean time for first detection, and an optimal detection rate. For a quantum walk on an infinite line the probability of first detection decays like {{≤ft(\\text{time}\\right)}-3} with a superimposed oscillation, critical behavior for a specific choice of sampling time, and vanishing amplitude when the sampling time approaches zero due to the quantum Zeno effect.

  13. Quantum position diffusion and its implications for the quantum linear Boltzmann equation

    SciTech Connect

    Kamleitner, I.; Cresser, J.

    2010-01-15

    We derive a quantum linear Boltzmann equation from first principles to describe collisional friction, diffusion, and decoherence in a unified framework. In doing so, we discover that the previously celebrated quantum contribution to position diffusion is not a true physical process, but rather an artifact of the use of a coarse-grained time scale necessary to derive Markovian dynamics.

  14. Non-Markovian reduced propagator, multiple-time correlation functions, and master equations with general initial conditions in the weak-coupling limit

    SciTech Connect

    Vega, Ines de; Alonso, Daniel

    2006-02-15

    In this paper we derive the evolution equation for the reduced propagator, an object that evolves vectors of the Hilbert space of a system S interacting with an environment B in a non-Markovian way. This evolution is conditioned to certain initial and final states of the environment. Once an average over these environmental states is made, reduced propagators permit the evaluation of multiple-time correlation functions of system observables. When this average is done stochastically the reduced propagator evolves according to a stochastic Schroedinger equation. In addition, it is possible to obtain the evolution equations of the multiple-time correlation functions which generalize the well-known quantum regression theorem to the non-Markovian case. Here, both methods, stochastic and evolution equations, are described by assuming a weak coupling between system and environment. Finally, we show that reduced propagators can be used to obtain a master equation with general initial conditions, and not necessarily an initial vacuum state for the environment. We illustrate the theory with several examples.

  15. The Reaction-Diffusion Master Equation, Diffusion Limited Reactions, and Singular Potentials

    PubMed Central

    Isaacson, Samuel A.; Isaacson, David

    2011-01-01

    To model biochemical systems in which both noise in the chemical reaction process and spatial movement of molecules is important, both the reaction-diffusion master equation (RDME) and Smoluchowski diffusion limited reaction (SDLR) PDE models have been used. In previous work we showed that the solution to the RDME may be interpreted as an asymptotic approximation in the reaction-radius to the solution of the SDLR PDE [1]. The approximation was shown to be divergent in the limit that the lattice spacing in the RDME approached zero. In this work we expand upon these results for the special case of the two molecule annihilation reaction, A + B → ø. We first introduce a third stochastic reaction-diffusion PDE model that incorporates a pseudopotential based bimolecular reaction mechanism. The solution to the pseudopotential model is then shown to be an asymptotic approximation to the solution of the SDLR PDE for small reaction-radii. We next illustrate how the RDME may be obtained by a formal discretization of the pseudopotential model, motivating why the RDME is itself an asymptotic approximation of the SDLR PDE. Finally, we give a more detailed numerical analysis of the difference between solutions to the RDME and SDLR PDE models as a function of both the reaction-radius and the lattice spacing (in the RDME). PMID:20365230

  16. Local error estimates for adaptive simulation of the Reaction-Diffusion Master Equation via operator splitting.

    PubMed

    Hellander, Andreas; Lawson, Michael J; Drawert, Brian; Petzold, Linda

    2014-06-01

    The efficiency of exact simulation methods for the reaction-diffusion master equation (RDME) is severely limited by the large number of diffusion events if the mesh is fine or if diffusion constants are large. Furthermore, inherent properties of exact kinetic-Monte Carlo simulation methods limit the efficiency of parallel implementations. Several approximate and hybrid methods have appeared that enable more efficient simulation of the RDME. A common feature to most of them is that they rely on splitting the system into its reaction and diffusion parts and updating them sequentially over a discrete timestep. This use of operator splitting enables more efficient simulation but it comes at the price of a temporal discretization error that depends on the size of the timestep. So far, existing methods have not attempted to estimate or control this error in a systematic manner. This makes the solvers hard to use for practitioners since they must guess an appropriate timestep. It also makes the solvers potentially less efficient than if the timesteps are adapted to control the error. Here, we derive estimates of the local error and propose a strategy to adaptively select the timestep when the RDME is simulated via a first order operator splitting. While the strategy is general and applicable to a wide range of approximate and hybrid methods, we exemplify it here by extending a previously published approximate method, the Diffusive Finite-State Projection (DFSP) method, to incorporate temporal adaptivity.

  17. Lattice Microbes: high-performance stochastic simulation method for the reaction-diffusion master equation

    PubMed Central

    Roberts, Elijah; Stone, John E.; Luthey-Schulten, Zaida

    2013-01-01

    Spatial stochastic simulation is a valuable technique for studying reactions in biological systems. With the availability of high-performance computing, the method is poised to allow integration of data from structural, single-molecule, and biochemical studies into coherent computational models of cells. Here we introduce the Lattice Microbes software package for simulating such cell models on high-performance computing systems. The software performs either well-stirred or spatially resolved stochastic simulations with approximated cytoplasmic crowding in a fast and efficient manner. Our new algorithm efficiently samples the reaction-diffusion master equation using NVIDIA GPUs and is shown to be two orders of magnitude faster than exact sampling for large systems while maintaining an accuracy of ∼0.1%. Display of cell models and animation of reaction trajectories involving millions of molecules is facilitated using a plug-in to the popular VMD visualization platform. The Lattice Microbes software is open source and available for download at http://www.scs.illinois.edu/schulten/lm. PMID:23007888

  18. A graph-based approach for the approximate solution of the chemical master equation.

    PubMed

    Basile, Raffaele; Grima, Ramon; Popović, Nikola

    2013-10-01

    The chemical master equation (CME) represents the accepted stochastic description of chemical reaction kinetics in mesoscopic systems. As its exact solution—which gives the corresponding probability density function—is possible only in very simple cases; there is a clear need for approximation techniques. Here, we propose a novel perturbative three-step approach, which draws heavily on graph theory: (i) we expand the eigenvalues of the transition state matrix in the CME as a series in a nondimensional parameter that depends on the reaction rates and the reaction volume; (ii) we derive an analogous series for the corresponding eigenvectors via a graph-based algorithm; (iii) we combine the resulting expansions into an approximate solution to the CME. We illustrate our approach by applying it to a reversible dimerization reaction; then we formulate a set of conditions, which ensure its applicability to more general reaction networks, and we verify those conditions for two common catalytic mechanisms. Comparing our results with the linear-noise approximation (LNA), we find that our methodology is consistently more accurate for sufficiently small values of the nondimensional parameter. This superior accuracy is particularly evident in scenarios characterized by small molecule numbers, which are typical of conditions inside biological cells.

  19. Reduction of the chemical master equation for gene regulatory networks using proper generalized decompositions.

    PubMed

    Ammar, Amine; Cueto, Elías; Chinesta, Francisco

    2012-09-01

    The numerical solution of the chemical master equation (CME) governing gene regulatory networks and cell signaling processes remains a challenging task owing to its complexity, exponentially growing with the number of species involved. Although most of the existing techniques rely on the use of Monte Carlo-like techniques, we present here a new technique based on the approximation of the unknown variable (the probability of having a particular chemical state) in terms of a finite sum of separable functions. In this framework, the complexity of the CME grows only linearly with the number of state space dimensions. This technique generalizes the so-called Hartree approximation, by using terms as needed in the finite sums decomposition for ensuring convergence. But noteworthy, the ease of the approximation allows for an easy treatment of unknown parameters (as is frequently the case when modeling gene regulatory networks, for instance). These unknown parameters can be considered as new space dimensions. In this way, the proposed method provides solutions for any value of the unknown parameters (within some interval of arbitrary size) in one execution of the program.

  20. Finite state projection based bounds to compare chemical master equation models using single-cell data.

    PubMed

    Fox, Zachary; Neuert, Gregor; Munsky, Brian

    2016-08-21

    Emerging techniques now allow for precise quantification of distributions of biological molecules in single cells. These rapidly advancing experimental methods have created a need for more rigorous and efficient modeling tools. Here, we derive new bounds on the likelihood that observations of single-cell, single-molecule responses come from a discrete stochastic model, posed in the form of the chemical master equation. These strict upper and lower bounds are based on a finite state projection approach, and they converge monotonically to the exact likelihood value. These bounds allow one to discriminate rigorously between models and with a minimum level of computational effort. In practice, these bounds can be incorporated into stochastic model identification and parameter inference routines, which improve the accuracy and efficiency of endeavors to analyze and predict single-cell behavior. We demonstrate the applicability of our approach using simulated data for three example models as well as for experimental measurements of a time-varying stochastic transcriptional response in yeast.

  1. Lattice Microbes: high-performance stochastic simulation method for the reaction-diffusion master equation.

    PubMed

    Roberts, Elijah; Stone, John E; Luthey-Schulten, Zaida

    2013-01-30

    Spatial stochastic simulation is a valuable technique for studying reactions in biological systems. With the availability of high-performance computing (HPC), the method is poised to allow integration of data from structural, single-molecule and biochemical studies into coherent computational models of cells. Here, we introduce the Lattice Microbes software package for simulating such cell models on HPC systems. The software performs either well-stirred or spatially resolved stochastic simulations with approximated cytoplasmic crowding in a fast and efficient manner. Our new algorithm efficiently samples the reaction-diffusion master equation using NVIDIA graphics processing units and is shown to be two orders of magnitude faster than exact sampling for large systems while maintaining an accuracy of !0.1%. Display of cell models and animation of reaction trajectories involving millions of molecules is facilitated using a plug-in to the popular VMD visualization platform. The Lattice Microbes software is open source and available for download at http://www.scs.illinois.edu/schulten/lm Copyright © 2012 Wiley Periodicals, Inc.

  2. Finite state projection based bounds to compare chemical master equation models using single-cell data

    NASA Astrophysics Data System (ADS)

    Fox, Zachary; Neuert, Gregor; Munsky, Brian

    2016-08-01

    Emerging techniques now allow for precise quantification of distributions of biological molecules in single cells. These rapidly advancing experimental methods have created a need for more rigorous and efficient modeling tools. Here, we derive new bounds on the likelihood that observations of single-cell, single-molecule responses come from a discrete stochastic model, posed in the form of the chemical master equation. These strict upper and lower bounds are based on a finite state projection approach, and they converge monotonically to the exact likelihood value. These bounds allow one to discriminate rigorously between models and with a minimum level of computational effort. In practice, these bounds can be incorporated into stochastic model identification and parameter inference routines, which improve the accuracy and efficiency of endeavors to analyze and predict single-cell behavior. We demonstrate the applicability of our approach using simulated data for three example models as well as for experimental measurements of a time-varying stochastic transcriptional response in yeast.

  3. Stochastic simulation of reaction subnetworks: Exploiting synergy between the chemical master equation and the Gillespie algorithm

    NASA Astrophysics Data System (ADS)

    Albert, J.

    2016-12-01

    Stochastic simulation of reaction networks is limited by two factors: accuracy and time. The Gillespie algorithm (GA) is a Monte Carlo-type method for constructing probability distribution functions (pdf) from statistical ensembles. Its accuracy is therefore a function of the computing time. The chemical master equation (CME) is a more direct route to obtaining the pdfs, however, solving the CME is generally very difficult for large networks. We propose a method that combines both approaches in order to simulate stochastically a part of a network. The network is first divided into two parts: A and B. Part A is simulated using the GA, while the solution of the CME for part B, with initial conditions imposed by simulation results of part A, is fed back into the GA. This cycle is then repeated a desired number of times. The advantage of this synergy between the two approaches is: 1) the GA needs to simulate only a part of the whole network, and hence is faster, and 2) the CME is necessarily simpler to solve, as the part of the network it describes is smaller. We will demonstrate on two examples - a positive feedback (genetic switch) and oscillations driven by a negative feedback - the utility of this approach.

  4. Efficient Integration of Quantum Mechanical Wave Equations by Unitary Transforms

    SciTech Connect

    Bauke, Heiko; Keitel, Christoph H.

    2009-08-13

    The integration of time dependent quantum mechanical wave equations is a fundamental problem in computational physics and computational chemistry. The energy and momentum spectrum of a wave function imposes fundamental limits on the performance of numerical algorithms for this problem. We demonstrate how unitary transforms can help to surmount these limitations.

  5. Mapping quantum-classical Liouville equation: projectors and trajectories.

    PubMed

    Kelly, Aaron; van Zon, Ramses; Schofield, Jeremy; Kapral, Raymond

    2012-02-28

    The evolution of a mixed quantum-classical system is expressed in the mapping formalism where discrete quantum states are mapped onto oscillator states, resulting in a phase space description of the quantum degrees of freedom. By defining projection operators onto the mapping states corresponding to the physical quantum states, it is shown that the mapping quantum-classical Liouville operator commutes with the projection operator so that the dynamics is confined to the physical space. It is also shown that a trajectory-based solution of this equation can be constructed that requires the simulation of an ensemble of entangled trajectories. An approximation to this evolution equation which retains only the Poisson bracket contribution to the evolution operator does admit a solution in an ensemble of independent trajectories but it is shown that this operator does not commute with the projection operators and the dynamics may take the system outside the physical space. The dynamical instabilities, utility, and domain of validity of this approximate dynamics are discussed. The effects are illustrated by simulations on several quantum systems.

  6. Quantum-mechanical transport equation for atomic systems.

    NASA Technical Reports Server (NTRS)

    Berman, P. R.

    1972-01-01

    A quantum-mechanical transport equation (QMTE) is derived which should be applicable to a wide range of problems involving the interaction of radiation with atoms or molecules which are also subject to collisions with perturber atoms. The equation follows the time evolution of the macroscopic atomic density matrix elements of atoms located at classical position R and moving with classical velocity v. It is quantum mechanical in the sense that all collision kernels or rates which appear have been obtained from a quantum-mechanical theory and, as such, properly take into account the energy-level variations and velocity changes of the active (emitting or absorbing) atom produced in collisions with perturber atoms. The present formulation is better suited to problems involving high-intensity external fields, such as those encountered in laser physics.

  7. Quantum cosmology: Solutions to the modified Friedmann equation

    NASA Astrophysics Data System (ADS)

    Rubio, James Anthony

    In this work, a detailed analysis of Standard Cosmological Inflation is presented, which is then contrasted by Loop Quantum Cosmology (LQC), an application to cosmology from Loop Quantum Gravity (LQG). Specifically, the modified Friedmann equation of Loop Quantum Cosmology (LQC) is solved, in order to obtain expressions used to assess an Inflationary era in the early Universe. The expressions for the scale factor are derived when considering two regions associated with the behavior of the modified Friedmann equation, as well as the energy density and scalar field. The scale factor expression will then be used to provide a solution to the horizon problem that is related to the Big Bang model of the Universe, in contrast to what has been presented in the literature.

  8. Quantum-mechanical transport equation for atomic systems.

    NASA Technical Reports Server (NTRS)

    Berman, P. R.

    1972-01-01

    A quantum-mechanical transport equation (QMTE) is derived which should be applicable to a wide range of problems involving the interaction of radiation with atoms or molecules which are also subject to collisions with perturber atoms. The equation follows the time evolution of the macroscopic atomic density matrix elements of atoms located at classical position R and moving with classical velocity v. It is quantum mechanical in the sense that all collision kernels or rates which appear have been obtained from a quantum-mechanical theory and, as such, properly take into account the energy-level variations and velocity changes of the active (emitting or absorbing) atom produced in collisions with perturber atoms. The present formulation is better suited to problems involving high-intensity external fields, such as those encountered in laser physics.

  9. High resolution finite volume scheme for the quantum hydrodynamic equations

    NASA Astrophysics Data System (ADS)

    Lin, Chin-Tien; Yeh, Jia-Yi; Chen, Jiun-Yeu

    2009-03-01

    The theory of quantum fluid dynamics (QFD) helps nanotechnology engineers to understand the physical effect of quantum forces. Although the governing equations of quantum fluid dynamics and classical fluid mechanics have the same form, there are two numerical simulation problems must be solved in QFD. The first is that the quantum potential term becomes singular and causes a divergence in the numerical simulation when the probability density is very small and close to zero. The second is that the unitarity in the time evolution of the quantum wave packet is significant. Accurate numerical evaluations are critical to the simulations of the flow fields that are generated by various quantum fluid systems. A finite volume scheme is developed herein to solve the quantum hydrodynamic equations of motion, which significantly improve the accuracy and stability of this method. The QFD equation is numerically implemented within the Eulerian method. A third-order modified Osher-Chakravarthy (MOC) upwind-centered finite volume scheme was constructed for conservation law to evaluate the convective terms, and a second-order central finite volume scheme was used to map the quantum potential field. An explicit Runge-Kutta method is used to perform the time integration to achieve fast convergence of the proposed scheme. In order to meet the numerical result can conform to the physical phenomenon and avoid numerical divergence happening due to extremely low probability density, the minimum value setting of probability density must exceed zero and smaller than certain value. The optimal value was found in the proposed numerical approach to maintain a converging numerical simulation when the minimum probability density is 10 -5 to 10 -12. The normalization of the wave packet remains close to unity through a long numerical simulation and the deviations from 1.0 is about 10 -4. To check the QFD finite difference numerical computations, one- and two-dimensional particle motions were

  10. High resolution finite volume scheme for the quantum hydrodynamic equations

    SciTech Connect

    Lin, C.-T. Yeh, J.-Y. Chen, J.-Y.

    2009-03-20

    The theory of quantum fluid dynamics (QFD) helps nanotechnology engineers to understand the physical effect of quantum forces. Although the governing equations of quantum fluid dynamics and classical fluid mechanics have the same form, there are two numerical simulation problems must be solved in QFD. The first is that the quantum potential term becomes singular and causes a divergence in the numerical simulation when the probability density is very small and close to zero. The second is that the unitarity in the time evolution of the quantum wave packet is significant. Accurate numerical evaluations are critical to the simulations of the flow fields that are generated by various quantum fluid systems. A finite volume scheme is developed herein to solve the quantum hydrodynamic equations of motion, which significantly improve the accuracy and stability of this method. The QFD equation is numerically implemented within the Eulerian method. A third-order modified Osher-Chakravarthy (MOC) upwind-centered finite volume scheme was constructed for conservation law to evaluate the convective terms, and a second-order central finite volume scheme was used to map the quantum potential field. An explicit Runge-Kutta method is used to perform the time integration to achieve fast convergence of the proposed scheme. In order to meet the numerical result can conform to the physical phenomenon and avoid numerical divergence happening due to extremely low probability density, the minimum value setting of probability density must exceed zero and smaller than certain value. The optimal value was found in the proposed numerical approach to maintain a converging numerical simulation when the minimum probability density is 10{sup -5} to 10{sup -12}. The normalization of the wave packet remains close to unity through a long numerical simulation and the deviations from 1.0 is about 10{sup -4}. To check the QFD finite difference numerical computations, one- and two-dimensional particle

  11. Steady state conductance in a double quantum dot array: the nonequilibrium equation-of-motion Green function approach.

    PubMed

    Levy, Tal J; Rabani, Eran

    2013-04-28

    We study steady state transport through a double quantum dot array using the equation-of-motion approach to the nonequilibrium Green functions formalism. This popular technique relies on uncontrolled approximations to obtain a closure for a hierarchy of equations; however, its accuracy is questioned. We focus on 4 different closures, 2 of which were previously proposed in the context of the single quantum dot system (Anderson impurity model) and were extended to the double quantum dot array, and develop 2 new closures. Results for the differential conductance are compared to those attained by a master equation approach known to be accurate for weak system-leads couplings and high temperatures. While all 4 closures provide an accurate description of the Coulomb blockade and other transport properties in the single quantum dot case, they differ in the case of the double quantum dot array, where only one of the developed closures provides satisfactory results. This is rationalized by comparing the poles of the Green functions to the exact many-particle energy differences for the isolate system. Our analysis provides means to extend the equation-of-motion technique to more elaborate models of large bridge systems with strong electronic interactions.

  12. Derivation of the Schrodinger Equation from the Hamilton-Jacobi Equation in Feynman's Path Integral Formulation of Quantum Mechanics

    ERIC Educational Resources Information Center

    Field, J. H.

    2011-01-01

    It is shown how the time-dependent Schrodinger equation may be simply derived from the dynamical postulate of Feynman's path integral formulation of quantum mechanics and the Hamilton-Jacobi equation of classical mechanics. Schrodinger's own published derivations of quantum wave equations, the first of which was also based on the Hamilton-Jacobi…

  13. Derivation of the Schrodinger Equation from the Hamilton-Jacobi Equation in Feynman's Path Integral Formulation of Quantum Mechanics

    ERIC Educational Resources Information Center

    Field, J. H.

    2011-01-01

    It is shown how the time-dependent Schrodinger equation may be simply derived from the dynamical postulate of Feynman's path integral formulation of quantum mechanics and the Hamilton-Jacobi equation of classical mechanics. Schrodinger's own published derivations of quantum wave equations, the first of which was also based on the Hamilton-Jacobi…

  14. On homogeneous second order linear general quantum difference equations.

    PubMed

    Faried, Nashat; Shehata, Enas M; El Zafarani, Rasha M

    2017-01-01

    In this paper, we prove the existence and uniqueness of solutions of the β-Cauchy problem of second order β-difference equations [Formula: see text] [Formula: see text], in a neighborhood of the unique fixed point [Formula: see text] of the strictly increasing continuous function β, defined on an interval [Formula: see text]. These equations are based on the general quantum difference operator [Formula: see text], which is defined by [Formula: see text], [Formula: see text]. We also construct a fundamental set of solutions for the second order linear homogeneous β-difference equations when the coefficients are constants and study the different cases of the roots of their characteristic equations. Finally, we drive the Euler-Cauchy β-difference equation.

  15. Quantum Walks, Weyl Equation and the Lorentz Group

    NASA Astrophysics Data System (ADS)

    Bisio, Alessandro; D'Ariano, Giacomo Mauro; Perinotti, Paolo

    2017-08-01

    Quantum cellular automata and quantum walks provide a framework for the foundations of quantum field theory, since the equations of motion of free relativistic quantum fields can be derived as the small wave-vector limit of quantum automata and walks starting from very general principles. The intrinsic discreteness of this framework is reconciled with the continuous Lorentz symmetry by reformulating the notion of inertial reference frame in terms of the constants of motion of the quantum walk dynamics. In particular, among the symmetries of the quantum walk which recovers the Weyl equation—the so called Weyl walk—one finds a non linear realisation of the Poincaré group, which recovers the usual linear representation in the small wave-vector limit. In this paper we characterise the full symmetry group of the Weyl walk which is shown to be a non linear realization of a group which is the semidirect product of the Poincaré group and the group of dilations.

  16. Resolution of the vibrational energy distribution function using a direct simulation Monte Carlo-master equation approach

    NASA Astrophysics Data System (ADS)

    Boyd, Iain D.; Josyula, Eswar

    2016-01-01

    The direct simulation Monte Carlo (DSMC) method is the primary numerical technique for analysis of rarefied gas flows. While recent progress in computational chemistry is beginning to provide vibrationally resolved transition and reaction cross sections that can be employed in DSMC calculations, the particle nature of the standard DSMC method makes it difficult to use this information in a statistically significant way. The current study introduces a new technique that makes it possible to resolve all of the vibrational energy levels by using a master equation approach along with temperature-dependent transition rates. The new method is compared to the standard DSMC technique for several heat bath and shock wave conditions and demonstrates the ability to resolve the full vibrational manifold at the expected overall rates of relaxation. The ability of the new master equation approach to the DSMC method for resolving, in particular, the high-energy states addresses a well-known, longstanding deficiency of the standard DSMC method.

  17. Distributions for negative-feedback-regulated stochastic gene expression: dimension reduction and numerical solution of the chemical master equation.

    PubMed

    Zeron, Eduardo S; Santillán, Moisés

    2010-05-21

    In this work we introduce a novel approach to study biochemical noise. It comprises a simplification of the master equation of complex reaction schemes (via an adiabatic approximation) and the numerical solution of the reduced master equation. The accuracy of this procedure is tested by comparing its results with analytic solutions (when available) and with Gillespie stochastic simulations. We further employ our approach to study the stochastic expression of a simple gene network, which is subject to negative feedback regulation at the transcriptional level. Special attention is paid to the influence of negative feedback on the amplitude of intrinsic noise, as well as on the relaxation rate of the system probability distribution function to the steady solution. Our results suggest the existence of an optimal feedback strength that maximizes this relaxation rate.

  18. Resolution of the vibrational energy distribution function using a direct simulation Monte Carlo-master equation approach

    SciTech Connect

    Boyd, Iain D.; Josyula, Eswar

    2016-01-15

    The direct simulation Monte Carlo (DSMC) method is the primary numerical technique for analysis of rarefied gas flows. While recent progress in computational chemistry is beginning to provide vibrationally resolved transition and reaction cross sections that can be employed in DSMC calculations, the particle nature of the standard DSMC method makes it difficult to use this information in a statistically significant way. The current study introduces a new technique that makes it possible to resolve all of the vibrational energy levels by using a master equation approach along with temperature-dependent transition rates. The new method is compared to the standard DSMC technique for several heat bath and shock wave conditions and demonstrates the ability to resolve the full vibrational manifold at the expected overall rates of relaxation. The ability of the new master equation approach to the DSMC method for resolving, in particular, the high-energy states addresses a well-known, longstanding deficiency of the standard DSMC method.

  19. Uniqueness of the equation for quantum state vector collapse.

    PubMed

    Bassi, Angelo; Dürr, Detlef; Hinrichs, Günter

    2013-11-22

    The linearity of quantum mechanics leads, under the assumption that the wave function offers a complete description of reality, to grotesque situations famously known as Schrödinger's cat. Ways out are either adding elements of reality or replacing the linear evolution by a nonlinear one. Models of spontaneous wave function collapses took the latter path. The way such models are constructed leaves the question of whether such models are in some sense unique, i.e., whether the nonlinear equations replacing Schrödinger's equation are uniquely determined as collapse equations. Various people worked on identifying the class of nonlinear modifications of the Schrödinger equation, compatible with general physical requirements. Here we identify the most general class of continuous wave function evolutions under the assumption of no-faster-than-light signaling.

  20. A Matter of Principle: The Principles of Quantum Theory, Dirac's Equation, and Quantum Information

    NASA Astrophysics Data System (ADS)

    Plotnitsky, Arkady

    2015-10-01

    This article is concerned with the role of fundamental principles in theoretical physics, especially quantum theory. The fundamental principles of relativity will be addressed as well, in view of their role in quantum electrodynamics and quantum field theory, specifically Dirac's work, which, in particular Dirac's derivation of his relativistic equation of the electron from the principles of relativity and quantum theory, is the main focus of this article. I shall also consider Heisenberg's earlier work leading him to the discovery of quantum mechanics, which inspired Dirac's work. I argue that Heisenberg's and Dirac's work was guided by their adherence to and their confidence in the fundamental principles of quantum theory. The final section of the article discusses the recent work by D'Ariano and coworkers on the principles of quantum information theory, which extend quantum theory and its principles in a new direction. This extension enabled them to offer a new derivation of Dirac's equations from these principles alone, without using the principles of relativity.

  1. Birth-Death Stochastic Process of Optical Rogue Wave Described by Fractional Master Equation — Application of Confluent Heun Differential Equation

    NASA Astrophysics Data System (ADS)

    Konno, Hidetoshi

    2017-06-01

    The paper presents the birth-death stochastic process of an optical rogue wave with a long memory described by a fractional master equation. An exact analytic expression for the probability generating function is obtained with an integral representation of the confluent Heun function. This enables a full statistical analysis under any initial condition. It is demonstrated that the present mathematical approach can be utilized for the analysis of birth-death stochastic processes when the generating function can be described by a class of Heun differential equations.

  2. Some theoretical aspects of quantum mechanical equations in Rindler space

    NASA Astrophysics Data System (ADS)

    Mitra, Soma; Chakrabarty, Somenath

    2017-03-01

    In this article we have investigated theoretical aspects of the solutions of some of the quantum mechanical problems in Rindler space. We have developed formalisms for the exact analytical solutions for the relativistic equations, along with the approximate form of solutions for the Schrödinger equation. The Hamiltonian operator in Rindler space is found to be non-Hermitian in nature, whereas the energy eigen values are observed to be real in nature. We have noticed that the sole reason behind such real behavior is the PT -symmetric form of the Hamiltonian operator. We have also observed that the energy eigen values are negative, lineraly quantized and the quantum mechanical system becomes more and more bound with the increase in the strength of gravitational field strength produced by the strongly gravitating objects, e.g., black holes, which is classical in nature.

  3. Description of quantum noise by a Langevin equation

    NASA Technical Reports Server (NTRS)

    Metiu, H.; Schon, G.

    1984-01-01

    General features of the quantum noise problem expressed as the equations of motion for a particle coupled to a set of oscillators are investigated analytically. Account is taken of the properties of the companion oscillators by formulating quantum statistical correlation Langevin equations (QSLE). The frequency of the oscillators is then retained as a natural cut-off for the quantum noise. The QSLE is further extended to encompass the particle trajectory and is bounded by initial and final states of the oscillator. The states are expressed as the probability of existence at the moment of particle collision that takes the oscillator into a final state. Two noise sources then exist: a statistical uncertainty of the initial state and the quantum dynamical uncertainty associated with a transition from the initial to final state. Feynman's path-integral formulation is used to characterize the functional of the particle trajectory, which slows the particle. It is shown that the energy loss may be attributed to friction, which satisfies energy conservation laws.

  4. Description of quantum noise by a Langevin equation

    NASA Technical Reports Server (NTRS)

    Metiu, H.; Schon, G.

    1984-01-01

    General features of the quantum noise problem expressed as the equations of motion for a particle coupled to a set of oscillators are investigated analytically. Account is taken of the properties of the companion oscillators by formulating quantum statistical correlation Langevin equations (QSLE). The frequency of the oscillators is then retained as a natural cut-off for the quantum noise. The QSLE is further extended to encompass the particle trajectory and is bounded by initial and final states of the oscillator. The states are expressed as the probability of existence at the moment of particle collision that takes the oscillator into a final state. Two noise sources then exist: a statistical uncertainty of the initial state and the quantum dynamical uncertainty associated with a transition from the initial to final state. Feynman's path-integral formulation is used to characterize the functional of the particle trajectory, which slows the particle. It is shown that the energy loss may be attributed to friction, which satisfies energy conservation laws.

  5. c -number quantum generalized Langevin equation for an open system

    NASA Astrophysics Data System (ADS)

    Kantorovich, L.; Ness, H.; Stella, L.; Lorenz, C. D.

    2016-11-01

    We derive a c -number generalized Langevin equation (GLE) describing the evolution of the expectation values xixit of the atomic position operators xi of an open system. The latter is coupled linearly to a harmonic bath kept at a fixed temperature. The equations of motion contain a non-Markovian friction term with the classical kernel [L. Kantorovich, Phys. Rev. B 78, 094304 (2008), 10.1103/PhysRevB.78.094304] and a zero mean non-Gaussian random force with correlation functions that depend on the initial preparation of the open system. We used a density operator formalism without assuming that initially the combined system was decoupled. The only approximation made in deriving quantum GLE consists of assuming that the Hamiltonian of the open system at time t can be expanded up to the second order with respect to operators of atomic displacements ui=xi-t (the "harmonization" approximation). The noise is introduced to ensure that sampling many quantum GLE trajectories yields exactly the average one. An explicit expression for the pair correlation function of the noise, consistent with the classical limit, is also proposed. Unlike the usually considered quantum operator GLE, the proposed c -number quantum GLE can be used in direct molecular dynamic simulations of open systems under general equilibrium or nonequilibrium conditions.

  6. State space truncation with quantified errors for accurate solutions to discrete Chemical Master Equation

    PubMed Central

    Cao, Youfang; Terebus, Anna; Liang, Jie

    2016-01-01

    The discrete chemical master equation (dCME) provides a general framework for studying stochasticity in mesoscopic reaction networks. Since its direct solution rapidly becomes intractable due to the increasing size of the state space, truncation of the state space is necessary for solving most dCMEs. It is therefore important to assess the consequences of state space truncations so errors can be quantified and minimized. Here we describe a novel method for state space truncation. By partitioning a reaction network into multiple molecular equivalence groups (MEG), we truncate the state space by limiting the total molecular copy numbers in each MEG. We further describe a theoretical framework for analysis of the truncation error in the steady state probability landscape using reflecting boundaries. By aggregating the state space based on the usage of a MEG and constructing an aggregated Markov process, we show that the truncation error of a MEG can be asymptotically bounded by the probability of states on the reflecting boundary of the MEG. Furthermore, truncating states of an arbitrary MEG will not undermine the estimated error of truncating any other MEGs. We then provide an overall error estimate for networks with multiple MEGs. To rapidly determine the appropriate size of an arbitrary MEG, we also introduce an a priori method to estimate the upper bound of its truncation error. This a priori estimate can be rapidly computed from reaction rates of the network, without the need of costly trial solutions of the dCME. As examples, we show results of applying our methods to the four stochastic networks of 1) the birth and death model, 2) the single gene expression model, 3) the genetic toggle switch model, and 4) the phage lambda bistable epigenetic switch model. We demonstrate how truncation errors and steady state probability landscapes can be computed using different sizes of the MEG(s) and how the results validate out theories. Overall, the novel state space

  7. State Space Truncation with Quantified Errors for Accurate Solutions to Discrete Chemical Master Equation.

    PubMed

    Cao, Youfang; Terebus, Anna; Liang, Jie

    2016-04-01

    The discrete chemical master equation (dCME) provides a general framework for studying stochasticity in mesoscopic reaction networks. Since its direct solution rapidly becomes intractable due to the increasing size of the state space, truncation of the state space is necessary for solving most dCMEs. It is therefore important to assess the consequences of state space truncations so errors can be quantified and minimized. Here we describe a novel method for state space truncation. By partitioning a reaction network into multiple molecular equivalence groups (MEGs), we truncate the state space by limiting the total molecular copy numbers in each MEG. We further describe a theoretical framework for analysis of the truncation error in the steady-state probability landscape using reflecting boundaries. By aggregating the state space based on the usage of a MEG and constructing an aggregated Markov process, we show that the truncation error of a MEG can be asymptotically bounded by the probability of states on the reflecting boundary of the MEG. Furthermore, truncating states of an arbitrary MEG will not undermine the estimated error of truncating any other MEGs. We then provide an overall error estimate for networks with multiple MEGs. To rapidly determine the appropriate size of an arbitrary MEG, we also introduce an a priori method to estimate the upper bound of its truncation error. This a priori estimate can be rapidly computed from reaction rates of the network, without the need of costly trial solutions of the dCME. As examples, we show results of applying our methods to the four stochastic networks of (1) the birth and death model, (2) the single gene expression model, (3) the genetic toggle switch model, and (4) the phage lambda bistable epigenetic switch model. We demonstrate how truncation errors and steady-state probability landscapes can be computed using different sizes of the MEG(s) and how the results validate our theories. Overall, the novel state space

  8. Renormalization of the unitary evolution equation for coined quantum walks

    NASA Astrophysics Data System (ADS)

    Boettcher, Stefan; Li, Shanshan; Portugal, Renato

    2017-03-01

    We consider discrete-time evolution equations in which the stochastic operator of a classical random walk is replaced by a unitary operator. Such a problem has gained much attention as a framework for coined quantum walks that are essential for attaining the Grover limit for quantum search algorithms in physically realizable, low-dimensional geometries. In particular, we analyze the exact real-space renormalization group (RG) procedure recently introduced to study the scaling of quantum walks on fractal networks. While this procedure, when implemented numerically, was able to provide some deep insights into the relation between classical and quantum walks, its analytic basis has remained obscure. Our discussion here is laying the groundwork for a rigorous implementation of the RG for this important class of transport and algorithmic problems, although some instances remain unresolved. Specifically, we find that the RG fixed-point analysis of the classical walk, which typically focuses on the dominant Jacobian eigenvalue {λ1} , with walk dimension dw\\text{RW}={{log}2}{λ1} , needs to be extended to include the subdominant eigenvalue {λ2} , such that the dimension of the quantum walk obtains dw\\text{QW}={{log}2}\\sqrt{{λ1}{λ2}} . With that extension, we obtain analytically previously conjectured results for dw\\text{QW} of Grover walks on all but one of the fractal networks that have been considered.

  9. Quantum Hamilton mechanics: Hamilton equations of quantum motion, origin of quantum operators, and proof of quantization axiom

    SciTech Connect

    Yang, C.-D. . E-mail: cdyang@mail.ncku.edu.tw

    2006-12-15

    This paper gives a thorough investigation on formulating and solving quantum problems by extended analytical mechanics that extends canonical variables to complex domain. With this complex extension, we show that quantum mechanics becomes a part of analytical mechanics and hence can be treated integrally with classical mechanics. Complex canonical variables are governed by Hamilton equations of motion, which can be derived naturally from Schroedinger equation. Using complex canonical variables, a formal proof of the quantization axiom p {sup {yields}} p = -ih{nabla}, which is the kernel in constructing quantum-mechanical systems, becomes a one-line corollary of Hamilton mechanics. The derivation of quantum operators from Hamilton mechanics is coordinate independent and thus allows us to derive quantum operators directly under any coordinate system without transforming back to Cartesian coordinates. Besides deriving quantum operators, we also show that the various prominent quantum effects, such as quantization, tunneling, atomic shell structure, Aharonov-Bohm effect, and spin, all have the root in Hamilton mechanics and can be described entirely by Hamilton equations of motion.

  10. Pressure dependence and branching ratios in the decomposition of 1-pentyl radicals: shock tube experiments and master equation modeling.

    PubMed

    Awan, Iftikhar A; Burgess, Donald R; Manion, Jeffrey A

    2012-03-22

    Rice Ramsberger Kassel Marcus/Master Equation (RRKM/ME) analysis has been performed and used to extrapolate the data to temperatures between 700 and 1900 K and pressures of 10 to 1 × 10(5) kPa. © 2012 American Chemical Society

  11. Population equations for quantum systems in contact with dissipation mechanisms

    NASA Astrophysics Data System (ADS)

    Huang, X. Y.; Narducci, L. M.; Yuan, J. M.

    1981-06-01

    We discuss the construction of population equations for driven quantum systems in contact with dissipation mechanisms in the limit where the strength of the driving force is sufficiently weak that a suitable Born expansion can be carried out in powers of the coupling constant of the coherent interaction. The Zwanzig projector technique and the application of an appropriate eigenfunction-expansion method due to Weidlich lead to an elegant derivation of population equations. If the decay rates of the irreversible processes allow the application of the Markoff approximation, ordinary first-order differential equations for the level populations can be derived. The transition rates are constructed explicitly in terms of the coherent Liouville operator and the Weidlich eigenfunctions.

  12. Exact Markovian kinetic equation for a quantum Brownian oscillator

    NASA Astrophysics Data System (ADS)

    Tay, B. A.; Ordonez, G.

    2006-01-01

    We derive an exact Markovian kinetic equation for an oscillator linearly coupled to a heat bath, describing quantum Brownian motion. Our work is based on the subdynamics formulation developed by Prigogine and collaborators. The space of distribution functions is decomposed into independent subspaces that remain invariant under Liouville dynamics. For integrable systems in Poincaré’s sense the invariant subspaces follow the dynamics of uncoupled, renormalized particles. In contrast, for nonintegrable systems, the invariant subspaces follow a dynamics with broken time symmetry, involving generalized functions. This result indicates that irreversibility and stochasticity are exact properties of dynamics in generalized function spaces. We comment on the relation between our Markovian kinetic equation and the Hu-Paz-Zhang equation.

  13. Hierarchical Equation of Motion Investigation of Decoherence and Relaxation Dynamics in Nonequilibrium Transport through Interacting Quantum Dots

    NASA Astrophysics Data System (ADS)

    Hartle, Rainer; Cohen, Guy; Reichman, David R.; Millis, Andrew J.

    2014-03-01

    A recently developed hierarchical quantum master equation approach is used to investigate nonequilibrium electron transport through an interacting double quantum dot system in the regime where the inter-dot coupling is weaker than the coupling to the electrodes. The corresponding eigenstates provide tunneling paths that may interfere constructively or destructively, depending on the energy of the tunneling electrons. Electron-electron interactions are shown to quench these interference effects in bias-voltage dependent ways, leading, in particular, to negative differential resistance, population inversion and an enhanced broadening of resonances in the respective transport characteristics. Relaxation times are found to be very long, and to be correlated with very slow dynamics of the inter-dot coherences (off diagonal density matrix elements). The ability of the hierarchical quantum master equation approach to access very long time scales is crucial for the study of this physics. This work is supported by the National Science Foundation (NSF DMR-1006282 and NSF CHE-1213247), the Yad Hanadiv-Rothschild Foundation (via a Rothschild Fellowship for GC) and the Alexander von Humboldt Foundation (via a Feodor Lynen fellowship for RH).

  14. A novel quantum-mechanical interpretation of the Dirac equation

    NASA Astrophysics Data System (ADS)

    K-H Kiessling, M.; Tahvildar-Zadeh, A. S.

    2016-04-01

    A novel interpretation is given of Dirac’s ‘wave equation for the relativistic electron’ as a quantum-mechanical one-particle equation. In this interpretation the electron and the positron are merely the two different ‘topological spin’ states of a single more fundamental particle, not distinct particles in their own right. The new interpretation is backed up by the existence of such ‘bi-particle’ structures in general relativity, in particular the ring singularity present in any spacelike section of the spacetime singularity of the maximal-analytically extended, topologically non-trivial, electromagnetic Kerr-Newman (KN)spacetime in the zero-gravity limit (here, ‘zero-gravity’ means the limit G\\to 0, where G is Newton’s constant of universal gravitation). This novel interpretation resolves the dilemma that Dirac’s wave equation seems to be capable of describing both the electron and the positron in ‘external’ fields in many relevant situations, while the bi-spinorial wave function has only a single position variable in its argument, not two—as it should if it were a quantum-mechanical two-particle wave equation. A Dirac equation is formulated for such a ring-like bi-particle which interacts with a static point charge located elsewhere in the topologically non-trivial physical space associated with the moving ring particle, the motion being governed by a de Broglie-Bohm type law extracted from the Dirac equation. As an application, the pertinent general-relativistic zero-gravity hydrogen problem is studied in the usual Born-Oppenheimer approximation. Its spectral results suggest that the zero-G KN magnetic moment be identified with the so-called ‘anomalous magnetic moment of the physical electron,’ not with the Bohr magneton, so that the ring radius is only a tiny fraction of the electron’s reduced Compton wavelength.

  15. Derivation of a time dependent Schrödinger equation as the quantum mechanical Landau-Lifshitz-Bloch equation.

    PubMed

    Wieser, R

    2016-10-05

    The derivation of the time dependent Schrödinger equation with transversal and longitudinal relaxation, as the quantum mechanical analog of the classical Landau-Lifshitz-Bloch equation, has been described. Starting from the classical Landau-Lifshitz-Bloch equation the transition to quantum mechanics has been performed and the corresponding von-Neumann equation deduced. In a second step the time Schrödinger equation has been derived. Analytical proofs and computer simulations show the correctness and applicability of the derived Schrödinger equation.

  16. Derivation of a time dependent Schrödinger equation as the quantum mechanical Landau-Lifshitz-Bloch equation

    NASA Astrophysics Data System (ADS)

    Wieser, R.

    2016-10-01

    The derivation of the time dependent Schrödinger equation with transversal and longitudinal relaxation, as the quantum mechanical analog of the classical Landau-Lifshitz-Bloch equation, has been described. Starting from the classical Landau-Lifshitz-Bloch equation the transition to quantum mechanics has been performed and the corresponding von-Neumann equation deduced. In a second step the time Schrödinger equation has been derived. Analytical proofs and computer simulations show the correctness and applicability of the derived Schrödinger equation.

  17. Observables, Evolution Equation, and Stationary States Equation in the Joint Probability Representation of Quantum Mechanics

    NASA Astrophysics Data System (ADS)

    Korennoy, Ya. A.; Man'ko, V. I.

    2017-04-01

    Symplectic and optical joint probability representations of quantum mechanics are considered, in which the functions describing the states are the probability distributions with all random arguments (except the argument of time). The general formalism of quantizers and dequantizers determining the star product quantization scheme in these representations is given. Taking the Gaussian functions as the distributions of the tomographic parameters the correspondence rules for most interesting physical operators are found and the expressions of the dual symbols of operators in the form of singular and regular generalized functions are derived. Evolution equations and stationary states equations for symplectic and optical joint probability distributions are obtained.

  18. Observables, Evolution Equation, and Stationary States Equation in the Joint Probability Representation of Quantum Mechanics

    NASA Astrophysics Data System (ADS)

    Korennoy, Ya. A.; Man'ko, V. I.

    2016-12-01

    Symplectic and optical joint probability representations of quantum mechanics are considered, in which the functions describing the states are the probability distributions with all random arguments (except the argument of time). The general formalism of quantizers and dequantizers determining the star product quantization scheme in these representations is given. Taking the Gaussian functions as the distributions of the tomographic parameters the correspondence rules for most interesting physical operators are found and the expressions of the dual symbols of operators in the form of singular and regular generalized functions are derived. Evolution equations and stationary states equations for symplectic and optical joint probability distributions are obtained.

  19. Exact results in the large system size limit for the dynamics of the chemical master equation, a one dimensional chain of equations.

    PubMed

    Martirosyan, A; Saakian, David B

    2011-08-01

    We apply the Hamilton-Jacobi equation (HJE) formalism to solve the dynamics of the chemical master equation (CME). We found exact analytical expressions (in large system-size limit) for the probability distribution, including explicit expression for the dynamics of variance of distribution. We also give the solution for some simple cases of the model with time-dependent rates. We derived the results of the Van Kampen method from the HJE approach using a special ansatz. Using the Van Kampen method, we give a system of ordinary differential equations (ODEs) to define the variance in a two-dimensional case. We performed numerics for the CME with stationary noise. We give analytical criteria for the disappearance of bistability in the case of stationary noise in one-dimensional CMEs.

  20. Dissipation equation of motion approach to open quantum systems

    NASA Astrophysics Data System (ADS)

    Yan, YiJing; Jin, Jinshuang; Xu, Rui-Xue; Zheng, Xiao

    2016-08-01

    This paper presents a comprehensive account of the dissipaton-equation-of-motion (DEOM) theory for open quantum systems. This newly developed theory treats not only the quantum dissipative systems of primary interest, but also the hybrid environment dynamics that are also experimentally measurable. Despite the fact that DEOM recovers the celebrated hierarchical-equations-of-motion (HEOM) formalism, these two approaches have some fundamental differences. To show these differences, we also scrutinize the HEOM construction via its root at the influence functional path integral formalism. We conclude that many unique features of DEOM are beyond the reach of the HEOM framework. The new DEOM approach renders a statistical quasi-particle picture to account for the environment, which can be either bosonic or fermionic. The review covers the DEOM construction, the physical meanings of dynamical variables, the underlying theorems and dissipaton algebra, and recent numerical advancements for efficient DEOM evaluations of various problems. We also address the issue of high-order many-dissipaton truncations with respect to the invariance principle of quantum mechanics of Schrödinger versus Heisenberg prescriptions. DEOM serves as a universal tool for characterizing of stationary and dynamic properties of system-and-bath interferences, as highlighted with its real-time evaluation of both linear and nonlinear current noise spectra of nonequilibrium electronic transport.

  1. Partially Ordered Sets of Quantum Measurements and the Dirac Equation

    NASA Astrophysics Data System (ADS)

    Knuth, Kevin H.

    2012-02-01

    Events can be ordered according to whether one event influences another. This results in a partially ordered set (poset) of events often referred to as a causal set. In this framework, an observer can be represented by a chain of events. Quantification of events and pairs of events, referred to as intervals, can be performed by projecting them onto an observer chain, or even a pair of observer chains, which in specific situations leads to a Minkowski metric replete with Lorentz transformations (Bahreyni & Knuth, 2011. APS B21.00007). In this work, we unify this picture with the Process Calculus, which coincides with the Feynman rules of quantum mechanics (Goyal, Knuth, Skilling, 2010, arXiv:0907.0909; Goyal & Knuth, Symmetry 2011, 3(2), 171), by considering quantum measurements to be events. This is performed by quantifying pairs of events, which represent transitions, with a pair of numbers, or a quantum amplitude. In the 1+1D case this results in the Feynman checkerboard model of the Dirac equation (Feynman & Hibbs, 1965). We further demonstrate that in the case of 3+1 dimensions, we recover Bialnycki-Birula's (1994, Phys. Rev. D, 49(12), 6920) body-centered cubic cellular automata model of the Dirac equation studied more recently by Earle (2011, arXiv:1102.1200v1).

  2. Fully adaptive propagation of the quantum-classical Liouville equation.

    PubMed

    Horenko, Illia; Weiser, Martin; Schmidt, Burkhard; Schütte, Christof

    2004-05-15

    In mixed quantum-classical molecular dynamics few but important degrees of freedom of a dynamical system are modeled quantum-mechanically while the remaining ones are treated within the classical approximation. Rothe methods established in the theory of partial differential equations are used to control both temporal and spatial discretization errors on grounds of a global tolerance criterion. The TRAIL (trapezoidal rule for adaptive integration of Liouville dynamics) scheme [I. Horenko and M. Weiser, J. Comput. Chem. 24, 1921 (2003)] has been extended to account for nonadiabatic effects in molecular dynamics described by the quantum-classical Liouville equation. In the context of particle methods, the quality of the spatial approximation of the phase-space distributions is maximized while the numerical condition of the least-squares problem for the parameters of particles is minimized. The resulting dynamical scheme is based on a simultaneous propagation of moving particles (Gaussian and Dirac deltalike trajectories) in phase space employing a fully adaptive strategy to upgrade Dirac to Gaussian particles and, vice versa, downgrading Gaussians to Dirac-type trajectories. This allows for the combination of Monte-Carlo-based strategies for the sampling of densities and coherences in multidimensional problems with deterministic treatment of nonadiabatic effects. Numerical examples demonstrate the application of the method to spin-boson systems in different dimensionality. Nonadiabatic effects occurring at conical intersections are treated in the diabatic representation. By decreasing the global tolerance, the numerical solution obtained from the TRAIL scheme are shown to converge towards exact results.

  3. Quantum corrections to the Mukhanov-Sasaki equations

    NASA Astrophysics Data System (ADS)

    Castelló Gomar, Laura; Mena Marugán, Guillermo A.; Martín-Benito, Mercedes

    2016-05-01

    Recently, a lot of attention has been paid to the modifications of the power spectrum of primordial fluctuations caused by quantum cosmology effects. The origin of these modifications is corrections to the Mukhanov-Sasaki equations that govern the propagation of the primeval cosmological perturbations. The specific form of these corrections depends on a series of details of the quantization approach and of the prescription followed to implement it. Generally, the complexity of the theoretical quantum formulation is simplified in practice appealing to a semiclassical or effective approximation in order to perform concrete numerical computations. In this work, we introduce technical tools and design a procedure to deal with these quantum corrections beyond the most direct approximations employed so far in the literature. In particular, by introducing an interaction picture, we extract the quantum dynamics of the homogeneous geometry in absence of scalar field potential and inhomogeneities, dynamics that has been intensively studied and that can be integrated. The rest of our analysis focuses on the interaction evolution, putting forward methods to cope with it. The ultimate aim is to develop treatments that increase our ability to discriminate between the predictions of different quantization proposals for cosmological perturbations.

  4. A master equation and moment approach for biochemical systems with creation-time-dependent bimolecular rate functions

    PubMed Central

    Chevalier, Michael W.; El-Samad, Hana

    2014-01-01

    Noise and stochasticity are fundamental to biology and derive from the very nature of biochemical reactions where thermal motion of molecules translates into randomness in the sequence and timing of reactions. This randomness leads to cell-to-cell variability even in clonal populations. Stochastic biochemical networks have been traditionally modeled as continuous-time discrete-state Markov processes whose probability density functions evolve according to a chemical master equation (CME). In diffusion reaction systems on membranes, the Markov formalism, which assumes constant reaction propensities is not directly appropriate. This is because the instantaneous propensity for a diffusion reaction to occur depends on the creation times of the molecules involved. In this work, we develop a chemical master equation for systems of this type. While this new CME is computationally intractable, we make rational dimensional reductions to form an approximate equation, whose moments are also derived and are shown to yield efficient, accurate results. This new framework forms a more general approach than the Markov CME and expands upon the realm of possible stochastic biochemical systems that can be efficiently modeled. PMID:25481130

  5. A master equation and moment approach for biochemical systems with creation-time-dependent bimolecular rate functions

    SciTech Connect

    Chevalier, Michael W. El-Samad, Hana

    2014-12-07

    Noise and stochasticity are fundamental to biology and derive from the very nature of biochemical reactions where thermal motion of molecules translates into randomness in the sequence and timing of reactions. This randomness leads to cell-to-cell variability even in clonal populations. Stochastic biochemical networks have been traditionally modeled as continuous-time discrete-state Markov processes whose probability density functions evolve according to a chemical master equation (CME). In diffusion reaction systems on membranes, the Markov formalism, which assumes constant reaction propensities is not directly appropriate. This is because the instantaneous propensity for a diffusion reaction to occur depends on the creation times of the molecules involved. In this work, we develop a chemical master equation for systems of this type. While this new CME is computationally intractable, we make rational dimensional reductions to form an approximate equation, whose moments are also derived and are shown to yield efficient, accurate results. This new framework forms a more general approach than the Markov CME and expands upon the realm of possible stochastic biochemical systems that can be efficiently modeled.

  6. Non-linear corrections to the time-covariance function derived from a multi-state chemical master equation.

    PubMed

    Scott, M

    2012-08-01

    The time-covariance function captures the dynamics of biochemical fluctuations and contains important information about the underlying kinetic rate parameters. Intrinsic fluctuations in biochemical reaction networks are typically modelled using a master equation formalism. In general, the equation cannot be solved exactly and approximation methods are required. For small fluctuations close to equilibrium, a linearisation of the dynamics provides a very good description of the relaxation of the time-covariance function. As the number of molecules in the system decrease, deviations from the linear theory appear. Carrying out a systematic perturbation expansion of the master equation to capture these effects results in formidable algebra; however, symbolic mathematics packages considerably expedite the computation. The authors demonstrate that non-linear effects can reveal features of the underlying dynamics, such as reaction stoichiometry, not available in linearised theory. Furthermore, in models that exhibit noise-induced oscillations, non-linear corrections result in a shift in the base frequency along with the appearance of a secondary harmonic.

  7. A master equation and moment approach for biochemical systems with creation-time-dependent bimolecular rate functions.

    PubMed

    Chevalier, Michael W; El-Samad, Hana

    2014-12-07

    Noise and stochasticity are fundamental to biology and derive from the very nature of biochemical reactions where thermal motion of molecules translates into randomness in the sequence and timing of reactions. This randomness leads to cell-to-cell variability even in clonal populations. Stochastic biochemical networks have been traditionally modeled as continuous-time discrete-state Markov processes whose probability density functions evolve according to a chemical master equation (CME). In diffusion reaction systems on membranes, the Markov formalism, which assumes constant reaction propensities is not directly appropriate. This is because the instantaneous propensity for a diffusion reaction to occur depends on the creation times of the molecules involved. In this work, we develop a chemical master equation for systems of this type. While this new CME is computationally intractable, we make rational dimensional reductions to form an approximate equation, whose moments are also derived and are shown to yield efficient, accurate results. This new framework forms a more general approach than the Markov CME and expands upon the realm of possible stochastic biochemical systems that can be efficiently modeled.

  8. Electromagnetic wave equations for relativistically degenerate quantum magnetoplasmas.

    PubMed

    Masood, Waqas; Eliasson, Bengt; Shukla, Padma K

    2010-06-01

    A generalized set of nonlinear electromagnetic quantum hydrodynamic (QHD) equations is derived for a magnetized quantum plasma, including collisional, electron spin- 1/2, and relativistically degenerate electron pressure effects that are relevant for dense astrophysical systems, such as white dwarfs. For illustrative purposes, linear dispersion relations are derived for one-dimensional magnetoacoustic waves for a collisionless nonrelativistic degenerate gas in the presence of the electron spin- 1/2 contribution and for magnetoacoustic waves in a plasma containing relativistically degenerate electrons. It is found that both the spin and relativistic degeneracy at high densities tend to slow down the magnetoacoustic wave due to the Pauli paramagnetic effect and relativistic electron mass increase. The present study outlines the theoretical framework for the investigation of linear and nonlinear behaviors of electromagnetic waves in dense astrophysical systems. The results are applied to calculate the magnetoacoustic speeds for both the nonrelativistic and relativistic electron degeneracy cases typical for white dwarf stars.

  9. Electromagnetic wave equations for relativistically degenerate quantum magnetoplasmas

    SciTech Connect

    Masood, Waqas; Eliasson, Bengt; Shukla, Padma K.

    2010-06-15

    A generalized set of nonlinear electromagnetic quantum hydrodynamic (QHD) equations is derived for a magnetized quantum plasma, including collisional, electron spin-(1/2), and relativistically degenerate electron pressure effects that are relevant for dense astrophysical systems, such as white dwarfs. For illustrative purposes, linear dispersion relations are derived for one-dimensional magnetoacoustic waves for a collisionless nonrelativistic degenerate gas in the presence of the electron spin-(1/2) contribution and for magnetoacoustic waves in a plasma containing relativistically degenerate electrons. It is found that both the spin and relativistic degeneracy at high densities tend to slow down the magnetoacoustic wave due to the Pauli paramagnetic effect and relativistic electron mass increase. The present study outlines the theoretical framework for the investigation of linear and nonlinear behaviors of electromagnetic waves in dense astrophysical systems. The results are applied to calculate the magnetoacoustic speeds for both the nonrelativistic and relativistic electron degeneracy cases typical for white dwarf stars.

  10. Vortex equations governing the fractional quantum Hall effect

    SciTech Connect

    Medina, Luciano

    2015-09-15

    An existence theory is established for a coupled non-linear elliptic system, known as “vortex equations,” describing the fractional quantum Hall effect in 2-dimensional double-layered electron systems. Via variational methods, we prove the existence and uniqueness of multiple vortices over a doubly periodic domain and the full plane. In the doubly periodic situation, explicit sufficient and necessary conditions are obtained that relate the size of the domain and the vortex numbers. For the full plane case, existence is established for all finite-energy solutions and exponential decay estimates are proved. Quantization phenomena of the magnetic flux are found in both cases.

  11. Octonic second-order equations of relativistic quantum mechanics

    SciTech Connect

    Mironov, Victor L.; Mironov, Sergey V.

    2009-01-15

    We demonstrate a generalization of relativistic quantum mechanics using eight-component value ''octons'' that generate an associative noncommutative spatial algebra. It is shown that the octonic second-order equation for the eight-component octonic wave function, obtained from the Einstein relation for energy and momentum, describes particles with spin 1/2. It is established that the octonic wave function of a particle in the state with defined spin projection has a specific spatial structure that takes the form of an octonic oscillator with two spatial polarizations: longitudinal linear and transverse circular.

  12. Supersymmetric quantum mechanics and Painlevé equations

    SciTech Connect

    Bermudez, David; Fernández C, David J.

    2014-01-08

    In these lecture notes we shall study first the supersymmetric quantum mechanics (SUSY QM), specially when applied to the harmonic and radial oscillators. In addition, we will define the polynomial Heisenberg algebras (PHA), and we will study the general systems ruled by them: for zero and first order we obtain the harmonic and radial oscillators, respectively; for second and third order the potential is determined by solutions to Painlevé IV (PIV) and Painlevé V (PV) equations. Taking advantage of this connection, later on we will find solutions to PIV and PV equations expressed in terms of confluent hypergeometric functions. Furthermore, we will classify them into several solution hierarchies, according to the specific special functions they are connected with.

  13. Warm dense iron equation of state from quantum molecular dynamics

    NASA Astrophysics Data System (ADS)

    Sjostrom, Travis; Crockett, Scott

    Through quantum molecular dynamics (QMD), utilizing both Kohn-Sham (orbital-based) and orbital-free density functional theory, we calculate the equation of state of warm dense iron in the density range 7-30 g/cm3 and temperatures from 1 to 100 eV. A critical examination of the iron pseudopotential is made, from which we find the previous QMD calculations of Wang et al. [Phys. Rev. E 89, 023101 (2014)] to be in error. Our results also significantly extend the ranges of density and temperature which are attempted in that prior work. We calculate the shock Hugoniot and find very good agreement with experimental results to pressures over 20 TPa. Additionally we have utilized the QMD results to generate a new SESAME tabular equation of state for fluid iron, accurate in the warm dense matter region, and also extending to much broader regions of density and temperature than can be accessed by the QMD alone.

  14. Supersymmetric quantum mechanics and Painlevé equations

    NASA Astrophysics Data System (ADS)

    Bermudez, David; Fernández C., David J.

    2014-01-01

    In these lecture notes we shall study first the supersymmetric quantum mechanics (SUSY QM), specially when applied to the harmonic and radial oscillators. In addition, we will define the polynomial Heisenberg algebras (PHA), and we will study the general systems ruled by them: for zero and first order we obtain the harmonic and radial oscillators, respectively; for second and third order the potential is determined by solutions to Painlevé IV (PIV) and Painlevé V (PV) equations. Taking advantage of this connection, later on we will find solutions to PIV and PV equations expressed in terms of confluent hypergeometric functions. Furthermore, we will classify them into several solution hierarchies, according to the specific special functions they are connected with.

  15. Classical master equation for excitonic transport under the influence of an environment.

    PubMed

    Eisfeld, Alexander; Briggs, John S

    2012-04-01

    In a previous paper [Phys. Rev. E 83, 051911 (2011)] we have shown that the results of a quantum-mechanical calculation of electronic energy transfer (EET) over aggregates of coupled monomers can be described also by a model of interacting classical electric dipoles in a weak-coupling approximation, which we referred to as the realistic coupling approximation (RCA). The method was illustrated by EET on a simple linear chain of molecules and also by energy transfer on an arrangement of monomers corresponding to that of the Fenna-Matthews-Olson (FMO) complex relevant for photosynthesis. The study was limited to electronic degrees of freedom, since this is the origin of coherent EET in the quantum case. Nevertheless, more realistic models of EET require the inclusion of the decohering effects of coupling to an environment, when the molecular aggregate becomes an open quantum system. Here we consider the quantum description of EET on a linear chain and on the FMO complex, incorporating environment coupling and constructing the classical version of the same systems in the density matrix formalism. The close agreement of the exact quantum and exact classical results in the RCA is demonstrated and justified analytically in the RCA. This lends further support to the conclusion that the coherence properties of EET in the FMO complex are evident at the classical level and should not be ascribed as solely due to quantum effects.

  16. Diffusion of small clusters on metal (100) surfaces: Exact master-equation analysis for lattice-gas models

    SciTech Connect

    Sanchez, J.R.; Evans, J.W.

    1999-01-01

    Exact results are presented for the surface diffusion of small two-dimensional clusters, the constituent atoms of which are commensurate with a square lattice of adsorption sites. Cluster motion is due to the hopping of atoms along the cluster perimeter with various rates. We apply the formalism of Titulaer and Deutch [J. Chem. Phys. {bold 77}, 472 (1982)], which describes evolution in reciprocal space via a linear master equation with dimension equal to the number of cluster configurations. We focus on the regime of rapid hopping of atoms along straight close-packed edges, where certain subsets of configurations cycle rapidly between each other. Each such subset is treated as a single quasiconfiguration, thereby reducing the dimension of the evolution equation, simplifying the analysis, and elucidating limiting behavior. We also discuss the influence of concerted atom motions on the diffusion of tetramers and larger clusters. {copyright} {ital 1999} {ital The American Physical Society}

  17. Mastering algebra retrains the visual system to perceive hierarchical structure in equations.

    PubMed

    Marghetis, Tyler; Landy, David; Goldstone, Robert L

    2016-01-01

    Formal mathematics is a paragon of abstractness. It thus seems natural to assume that the mathematical expert should rely more on symbolic or conceptual processes, and less on perception and action. We argue instead that mathematical proficiency relies on perceptual systems that have been retrained to implement mathematical skills. Specifically, we investigated whether the visual system-in particular, object-based attention-is retrained so that parsing algebraic expressions and evaluating algebraic validity are accomplished by visual processing. Object-based attention occurs when the visual system organizes the world into discrete objects, which then guide the deployment of attention. One classic signature of object-based attention is better perceptual discrimination within, rather than between, visual objects. The current study reports that object-based attention occurs not only for simple shapes but also for symbolic mathematical elements within algebraic expressions-but only among individuals who have mastered the hierarchical syntax of algebra. Moreover, among these individuals, increased object-based attention within algebraic expressions is associated with a better ability to evaluate algebraic validity. These results suggest that, in mastering the rules of algebra, people retrain their visual system to represent and evaluate abstract mathematical structure. We thus argue that algebraic expertise involves the regimentation and reuse of evolutionarily ancient perceptual processes. Our findings implicate the visual system as central to learning and reasoning in mathematics, leading us to favor educational approaches to mathematics and related STEM fields that encourage students to adapt, not abandon, their use of perception.

  18. Jump-diffusion unravelling of a non-Markovian generalized Lindblad master equation

    SciTech Connect

    Barchielli, A.; Pellegrini, C.

    2010-11-15

    The ''correlated-projection technique'' has been successfully applied to derive a large class of highly non-Markovian dynamics, the so called non-Markovian generalized Lindblad-type equations or Lindblad rate equations. In this article, general unravelings are presented for these equations, described in terms of jump-diffusion stochastic differential equations for wave functions. We show also that the proposed unraveling can be interpreted in terms of measurements continuous in time but with some conceptual restrictions. The main point in the measurement interpretation is that the structure itself of the underlying mathematical theory poses restrictions on what can be considered as observable and what is not; such restrictions can be seen as the effect of some kind of superselection rule. Finally, we develop a concrete example and discuss possible effects on the heterodyne spectrum of a two-level system due to a structured thermal-like bath with memory.

  19. Rate constant calculations of the C2 + HCN → CCCN+H addition via the Master Equation.

    PubMed

    da Silva, Washington Barbosa; Albernaz, Alessandra F; Barreto, Patricia R P; Correa, Eberth

    2017-04-01

    The addition of C2 to HCN is of relevant interest in astrochemistry. We studied the pathways of this addition to produce CCCN and estimated its reaction rate using the Master Equation in the circumstellar environment. From the results of this study, it was possible to show that a different pathway in the Surface Potential Energy-PES can also be investigated. In a circumstellar envelop environment, with temperatures varying between 1000 K and 2000 K, the abundances of these species are favorable to this kind of addition, and our branching ratio for the rate constant showed that the new pathway is more favorable in comparison with other possibilities for this range of temperatures in this environment, and must be taken into account in any computation of the rate constant. Graphical Abstract Branching ratios of pathways involved in the C2 + HCN → CCCN+H addition, at a temperature range of 1000-2000 K.

  20. Solving the chemical master equation by a fast adaptive finite state projection based on the stochastic simulation algorithm.

    PubMed

    Sidje, R B; Vo, H D

    2015-11-01

    The mathematical framework of the chemical master equation (CME) uses a Markov chain to model the biochemical reactions that are taking place within a biological cell. Computing the transient probability distribution of this Markov chain allows us to track the composition of molecules inside the cell over time, with important practical applications in a number of areas such as molecular biology or medicine. However the CME is typically difficult to solve, since the state space involved can be very large or even countably infinite. We present a novel way of using the stochastic simulation algorithm (SSA) to reduce the size of the finite state projection (FSP) method. Numerical experiments that demonstrate the effectiveness of the reduction are included.

  1. Optical manipulation of a multilevel nuclear spin in ZnO: Master equation and experiment

    NASA Astrophysics Data System (ADS)

    Buß, J. H.; Rudolph, J.; Wassner, T. A.; Eickhoff, M.; Hägele, D.

    2016-04-01

    We demonstrate the dynamics and optical control of a large quantum mechanical solid state spin system consisting of a donor electron spin strongly coupled to the 9/2 nuclear spin of 115In in the semiconductor ZnO. Comparison of electron spin dynamics observed by time-resolved pump-probe spectroscopy with density matrix theory reveals nuclear spin pumping via optically oriented electron spins, coherent spin-spin interaction, and quantization effects of the ten nuclear spin levels. Modulation of the optical electron spin orientation at frequencies above 1 MHz gives evidence for fast optical manipulation of the nuclear spin state.

  2. Construction of the soliton states of the quantum nonlinear Schrödinger equation

    NASA Astrophysics Data System (ADS)

    Lu-ming, Duan; Guang-can, Guo

    1995-09-01

    The quantum nonlinear schrödinger equation (QNSE) is exactly solved by Beth's ansatz method and we give a reasonable definition of the quantum soliton states. From the definition we construct the soliton states of the QNSE from its bound-state solutions. The dispersion effect of the quantum soliton is also exactly analysed.

  3. Soliton solutions of the quantum Zakharov-Kuznetsov equation which arises in quantum magneto-plasmas

    NASA Astrophysics Data System (ADS)

    Sindi, Cevat Teymuri; Manafian, Jalil

    2017-02-01

    In this paper, we extended the improved tan(φ/2)-expansion method (ITEM) and the generalized G'/G-expansion method (GGEM) proposed by Manafian and Fazli (Opt. Quantum Electron. 48, 413 (2016)) to construct new types of soliton wave solutions of nonlinear partial differential equations (NPDEs). Moreover, we use of the improvement of the Exp-function method (IEFM) proposed by Jahani and Manafian (Eur. Phys. J. Plus 131, 54 (2016)) for obtaining solutions of NPDEs. The merit of the presented three methods is they can find further solutions to the considered problems, including soliton, periodic, kink, kink-singular wave solutions. This paper studies the quantum Zakharov-Kuznetsov (QZK) equation by the aid of the improved tan(φ/2)-expansion method, the generalized G'/G-expansion method and the improvement of the Exp-function method. Moreover, the 1-soliton solution of the modified QZK equation with power law nonlinearity is obtained by the aid of traveling wave hypothesis with the necessary constraints in place for the existence of the soliton. Comparing our new results with Ebadi et al. results (Astrophys. Space Sci. 341, 507 (2012)), namely, G'/G-expansion method, exp-function method, modified F-expansion method, shows that our results give further solutions. Finally, these solutions might play an important role in engineering, physics and applied mathematics fields.

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

    NASA Astrophysics Data System (ADS)

    Kominis, I. K.

    2016-03-01

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

  5. Optomechanical tests of a Schrödinger-Newton equation for gravitational quantum mechanics

    NASA Astrophysics Data System (ADS)

    Gan, C. C.; Savage, C. M.; Scully, S. Z.

    2016-06-01

    We show that optomechanical systems can test the Schrödinger-Newton equation of gravitational quantum mechanics due to Yang et al. Phys. Rev. Lett. 110, 170401 (2013). This equation is motivated by semiclassical gravity, a widely used theory of interacting gravitational and quantum fields. From the many-body Schrödinger-Newton equation follows an approximate equation for the center-of-mass dynamics of macroscopic objects. This predicts a distinctive double-peaked signature in the output optical quadrature power spectral density of certain optomechanical systems. Since the Schrödinger-Newton equation lacks free parameters, these will allow its experimental confirmation or refutation.

  6. From Feynman proof of Maxwell equations to noncommutative quantum mechanics

    NASA Astrophysics Data System (ADS)

    Bérard, A.; Mohrbach, H.; Lages, J.; Gosselin, P.; Grandati, Y.; Boumrar, H.; Ménas, F.

    2007-05-01

    In 1990, Dyson published a proof due to Feynman of the Maxwell equations assuming only the commutation relations between position and velocity. With this minimal assumption, Feynman never supposed the existence of Hamiltonian or Lagrangian formalism. In the present communication, we review the study of a relativistic particle using "Feynman brackets." We show that Poincaré's magnetic angular momentum and Dirac magnetic monopole are the consequences of the structure of the Lorentz Lie algebra defined by the Feynman's brackets. Then, we extend these ideas to the dual momentum space by considering noncommutative quantum mechanics. In this context, we show that the noncommutativity of the coordinates is responsible for a new effect called the spin Hall effect. We also show its relation with the Berry phase notion. As a practical application, we found an unusual spin-orbit contribution of a nonrelativistic particle that could be experimentally tested. Another practical application is the Berry phase effect on the propagation of light in inhomogeneous media.

  7. Modern integral equation techniques for quantum reactive scattering theory

    SciTech Connect

    Auerbach, Scott Michael

    1993-11-01

    Rigorous calculations of cross sections and rate constants for elementary gas phase chemical reactions are performed for comparison with experiment, to ensure that our picture of the chemical reaction is complete. We focus on the H/D+H2 → H2/DH + H reaction, and use the time independent integral equation technique in quantum reactive scattering theory. We examine the sensitivity of H+H2 state resolved integral cross sections σ{sub v'j',vj}(E) for the transitions (v = 0,j = 0) to (v'} = 1,j' = 1,3), to the difference between the Liu-Siegbahn-Truhlar-Horowitz (LSTH) and double many body expansion (DMBE) ab initio potential energy surfaces (PES). This sensitivity analysis is performed to determine the origin of a large discrepancy between experimental cross sections with sharply peaked energy dependence and theoretical ones with smooth energy dependence. We find that the LSTH and DMBE PESs give virtually identical cross sections, which lends credence to the theoretical energy dependence.

  8. The Born Rule and Time-Reversal Symmetry of Quantum Equations of Motion

    NASA Astrophysics Data System (ADS)

    Ilyin, Aleksey V.

    2016-07-01

    It was repeatedly underlined in literature that quantum mechanics cannot be considered a closed theory if the Born Rule is postulated rather than derived from the first principles. In this work the Born Rule is derived from the time-reversal symmetry of quantum equations of motion. The derivation is based on a simple functional equation that takes into account properties of probability, as well as the linearity and time-reversal symmetry of quantum equations of motion. The derivation presented in this work also allows to determine certain limits to applicability of the Born Rule.

  9. Analysis of the quantum-classical Liouville equation in the mapping basis.

    PubMed

    Nassimi, Ali; Bonella, Sara; Kapral, Raymond

    2010-10-07

    The quantum-classical Liouville equation provides a description of the dynamics of a quantum subsystem coupled to a classical environment. Representing this equation in the mapping basis leads to a continuous description of discrete quantum states of the subsystem and may provide an alternate route to the construction of simulation schemes. In the mapping basis the quantum-classical Liouville equation consists of a Poisson bracket contribution and a more complex term. By transforming the evolution equation, term-by-term, back to the subsystem basis, the complex term (excess coupling term) is identified as being due to a fraction of the back reaction of the quantum subsystem on its environment. A simple approximation to quantum-classical Liouville dynamics in the mapping basis is obtained by retaining only the Poisson bracket contribution. This approximate mapping form of the quantum-classical Liouville equation can be simulated easily by Newtonian trajectories. We provide an analysis of the effects of neglecting the presence of the excess coupling term on the expectation values of various types of observables. Calculations are carried out on nonadiabatic population and quantum coherence dynamics for curve crossing models. For these observables, the effects of the excess coupling term enter indirectly in the computation and good estimates are obtained with the simplified propagation.

  10. Analysis of the quantum-classical Liouville equation in the mapping basis

    SciTech Connect

    Nassimi, Ali; Kapral, Raymond; Bonella, Sara

    2010-10-07

    The quantum-classical Liouville equation provides a description of the dynamics of a quantum subsystem coupled to a classical environment. Representing this equation in the mapping basis leads to a continuous description of discrete quantum states of the subsystem and may provide an alternate route to the construction of simulation schemes. In the mapping basis the quantum-classical Liouville equation consists of a Poisson bracket contribution and a more complex term. By transforming the evolution equation, term-by-term, back to the subsystem basis, the complex term (excess coupling term) is identified as being due to a fraction of the back reaction of the quantum subsystem on its environment. A simple approximation to quantum-classical Liouville dynamics in the mapping basis is obtained by retaining only the Poisson bracket contribution. This approximate mapping form of the quantum-classical Liouville equation can be simulated easily by Newtonian trajectories. We provide an analysis of the effects of neglecting the presence of the excess coupling term on the expectation values of various types of observables. Calculations are carried out on nonadiabatic population and quantum coherence dynamics for curve crossing models. For these observables, the effects of the excess coupling term enter indirectly in the computation and good estimates are obtained with the simplified propagation.

  11. Master equation for She-Leveque scaling and its classification in terms of other Markov models of developed turbulence

    NASA Astrophysics Data System (ADS)

    Nickelsen, Daniel

    2017-07-01

    The statistics of velocity increments in homogeneous and isotropic turbulence exhibit universal features in the limit of infinite Reynolds numbers. After Kolmogorov’s scaling law from 1941, many turbulence models aim for capturing these universal features, some are known to have an equivalent formulation in terms of Markov processes. We derive the Markov process equivalent to the particularly successful scaling law postulated by She and Leveque. The Markov process is a jump process for velocity increments u(r) in scale r in which the jumps occur randomly but with deterministic width in u. From its master equation we establish a prescription to simulate the She-Leveque process and compare it with Kolmogorov scaling. To put the She-Leveque process into the context of other established turbulence models on the Markov level, we derive a diffusion process for u(r) using two properties of the Navier-Stokes equation. This diffusion process already includes Kolmogorov scaling, extended self-similarity and a class of random cascade models. The fluctuation theorem of this Markov process implies a ‘second law’ that puts a loose bound on the multipliers of the random cascade models. This bound explicitly allows for instances of inverse cascades, which are necessary to satisfy the fluctuation theorem. By adding a jump process to the diffusion process, we go beyond Kolmogorov scaling and formulate the most general scaling law for the class of Markov processes having both diffusion and jump parts. This Markov scaling law includes She-Leveque scaling and a scaling law derived by Yakhot.

  12. Mechanisms of stochastic focusing and defocusing in biological reaction networks: insight from accurate chemical master equation (ACME) solutions.

    PubMed

    Gursoy, Gamze; Terebus, Anna; Youfang Cao; Jie Liang

    2016-08-01

    Stochasticity plays important roles in regulation of biochemical reaction networks when the copy numbers of molecular species are small. Studies based on Stochastic Simulation Algorithm (SSA) has shown that a basic reaction system can display stochastic focusing (SF) by increasing the sensitivity of the network as a result of the signal noise. Although SSA has been widely used to study stochastic networks, it is ineffective in examining rare events and this becomes a significant issue when the tails of probability distributions are relevant as is the case of SF. Here we use the ACME method to solve the exact solution of the discrete Chemical Master Equations and to study a network where SF was reported. We showed that the level of SF depends on the degree of the fluctuations of signal molecule. We discovered that signaling noise under certain conditions in the same reaction network can lead to a decrease in the system sensitivities, thus the network can experience stochastic defocusing. These results highlight the fundamental role of stochasticity in biological reaction networks and the need for exact computation of probability landscape of the molecules in the system.

  13. Master equation approach for a cross-bridge power-stroke model with a finite number of motors.

    PubMed

    Ma, Rui; Li, Ming; Ou-Yang, Zhong-Can; Shu, Yao-Gen

    2013-05-01

    The cross-bridge power-stroke model has been widely used to describe the motion of large motor assemblies connected to a common rigid filament. In this paper, we go beyond the original velocity-ensemble approach and propose a master equation approach to account for the cooperative motion of a finite number of motors based on the cross-bridge model. By studying the force-velocity relationship for motors with strain-independent detachment rate, we show the convergence of our approach to the velocity-ensemble approach in the limit of large motor numbers. In the case that the detachment rate of motors is strain dependent, based on two assumptions for the strain distribution among motors, we show the occurrence of the bimodal distribution of the number of motors bound to the filament. This provides a new perspective to look at the instability of a multimotor system, which is essential for all the experimentally observed complex motions displayed by a group of motors, such as hysteresis, bidirectional motion, and spontaneous oscillation. By comparing the velocities calculated using the two assumptions with the stochastic simulation, it suggests that the coupling between motors via the common connection to the filament might facilitate the fast movement of filaments at small loading forces.

  14. A Hybrid of the Chemical Master Equation and the Gillespie Algorithm for Efficient Stochastic Simulations of Sub-Networks.

    PubMed

    Albert, Jaroslav

    2016-01-01

    Modeling stochastic behavior of chemical reaction networks is an important endeavor in many aspects of chemistry and systems biology. The chemical master equation (CME) and the Gillespie algorithm (GA) are the two most fundamental approaches to such modeling; however, each of them has its own limitations: the GA may require long computing times, while the CME may demand unrealistic memory storage capacity. We propose a method that combines the CME and the GA that allows one to simulate stochastically a part of a reaction network. First, a reaction network is divided into two parts. The first part is simulated via the GA, while the solution of the CME for the second part is fed into the GA in order to update its propensities. The advantage of this method is that it avoids the need to solve the CME or stochastically simulate the entire network, which makes it highly efficient. One of its drawbacks, however, is that most of the information about the second part of the network is lost in the process. Therefore, this method is most useful when only partial information about a reaction network is needed. We tested this method against the GA on two systems of interest in biology--the gene switch and the Griffith model of a genetic oscillator--and have shown it to be highly accurate. Comparing this method to four different stochastic algorithms revealed it to be at least an order of magnitude faster than the fastest among them.

  15. Discussion of the Separation of Chemical and Relaxational Kinetics of Chemically Activated Intermediates in Master Equation Simulations.

    PubMed

    Döntgen, Malte; Leonhard, Kai

    2017-03-02

    Chemical activation of intermediates, such as hydrogen abstraction products, is emerging as a basis for a fully new reaction type: hot β-scission. While for thermally equilibrated intermediates chemical kinetics are typically orders of magnitude slower than relaxational kinetics, chemically activated intermediates raise the issue of inseparable chemical and relaxational kinetics. Here, this separation problem is discussed in the framework of master equation simulations, proposing three cases often encountered in chemistry: insignificant chemical activation, predominant chemical activation, and the transition between these two limits. These three cases are illustrated via three example systems: methoxy (CH3Ȯ), diazenyl (ṄNH), and methyl formate radicals (CH3OĊO). For diazenyl, it is found that hot β-scission fully replaces the sequence of hydrogen abstraction and β-scission of thermally equilibrated diazenyl. Building on the example systems, a rule of thumb is proposed that can be used to intuitively judge the significance of hot β-scission: if the reverse hydrogen abstraction barrier height is comparable to or larger than the β-scission barrier height, hot β-scission should be considered in more detail.

  16. Time reversal invariance of quantum kinetic equations: Nonequilibrium Green functions formalism

    NASA Astrophysics Data System (ADS)

    Scharnke, Miriam; Schlünzen, Niclas; Bonitz, Michael

    2017-06-01

    Time reversal symmetry is a fundamental property of many quantum mechanical systems. The relation between statistical physics and time reversal is subtle and not all statistical theories conserve this particular symmetry, most notably hydrodynamic equations and kinetic equations such as the Boltzmann equation. In this article, it is shown analytically that quantum kinetic generalizations of the Boltzmann equation that are derived using the nonequilibrium Green functions formalism as well as all approximations that stem from Φ-derivable self-energies are time reversal invariant.

  17. Time-dependent quantum transport through an interacting quantum dot beyond sequential tunneling: second-order quantum rate equations.

    PubMed

    Dong, B; Ding, G H; Lei, X L

    2015-05-27

    A general theoretical formulation for the effect of a strong on-site Coulomb interaction on the time-dependent electron transport through a quantum dot under the influence of arbitrary time-varying bias voltages and/or external fields is presented, based on slave bosons and the Keldysh nonequilibrium Green's function (GF) techniques. To avoid the difficulties of computing double-time GFs, we generalize the propagation scheme recently developed by Croy and Saalmann to combine the auxiliary-mode expansion with the celebrated Lacroix's decoupling approximation in dealing with the second-order correlated GFs and then establish a closed set of coupled equations of motion, called second-order quantum rate equations (SOQREs), for an exact description of transient dynamics of electron correlated tunneling. We verify that the stationary solution of our SOQREs is able to correctly describe the Kondo effect on a qualitative level. Moreover, a comparison with other methods, such as the second-order von Neumann approach and Hubbard-I approximation, is performed. As illustrations, we investigate the transient current behaviors in response to a step voltage pulse and a harmonic driving voltage, and linear admittance as well, in the cotunneling regime.

  18. Experimental realization of quantum algorithm for solving linear systems of equations

    NASA Astrophysics Data System (ADS)

    Pan, Jian; Cao, Yudong; Yao, Xiwei; Li, Zhaokai; Ju, Chenyong; Chen, Hongwei; Peng, Xinhua; Kais, Sabre; Du, Jiangfeng

    2014-02-01

    Many important problems in science and engineering can be reduced to the problem of solving linear equations. The quantum algorithm discovered recently indicates that one can solve an N-dimensional linear equation in O (logN) time, which provides an exponential speedup over the classical counterpart. Here we report an experimental demonstration of the quantum algorithm when the scale of the linear equation is 2×2 using a nuclear magnetic resonance quantum information processor. For all sets of experiments, the fidelities of the final four-qubit states are all above 96%. This experiment gives the possibility of solving a series of practical problems related to linear systems of equations and can serve as the basis to realize many potential quantum algorithms.

  19. Existence of mild solution of impulsive quantum stochastic differential equation with nonlocal conditions

    NASA Astrophysics Data System (ADS)

    Bishop, S. A.; Ayoola, E. O.; Oghonyon, G. J.

    2016-08-01

    New results on existence and uniqueness of solution of impulsive quantum stochastic differential equation with nonlocal conditions are established. The nonlocal conditions are completely continuous. The methods applied here are simple extension of the methods applied in the classical case to this noncummutative quantum setting.

  20. Schrödinger-Langevin equation with quantum trajectories for photodissociation dynamics

    NASA Astrophysics Data System (ADS)

    Chou, Chia-Chun

    2017-02-01

    The Schrödinger-Langevin equation is integrated to study the wave packet dynamics of quantum systems subject to frictional effects by propagating an ensemble of quantum trajectories. The equations of motion for the complex action and quantum trajectories are derived from the Schrödinger-Langevin equation. The moving least squares approach is used to evaluate the spatial derivatives of the complex action required for the integration of the equations of motion. Computational results are presented and analyzed for the evolution of a free Gaussian wave packet, a two-dimensional barrier model, and the photodissociation dynamics of NOCl. The absorption spectrum of NOCl obtained from the Schrödinger-Langevin equation displays a redshift when frictional effects increase. This computational result agrees qualitatively with the experimental results in the solution-phase photochemistry of NOCl.

  1. Nonlinear Riccati equations as a unifying link between linear quantum mechanics and other fields of physics

    NASA Astrophysics Data System (ADS)

    Schuch, Dieter

    2014-04-01

    Theoretical physics seems to be in a kind of schizophrenic state. Many phenomena in the observable macroscopic world obey nonlinear evolution equations, whereas the microscopic world is governed by quantum mechanics, a fundamental theory that is supposedly linear. In order to combine these two worlds in a common formalism, at least one of them must sacrifice one of its dogmas. I claim that linearity in quantum mechanics is not as essential as it apparently seems since quantum mechanics can be reformulated in terms of nonlinear Riccati equations. In a first step, it will be shown where complex Riccati equations appear in time-dependent quantum mechanics and how they can be treated and compared with similar space-dependent Riccati equations in supersymmetric quantum mechanics. Furthermore, the time-independent Schrödinger equation can also be rewritten as a complex Riccati equation. Finally, it will be shown that (real and complex) Riccati equations also appear in many other fields of physics, like statistical thermodynamics and cosmology.

  2. Composite bound states and broken U(1) symmetry in the chemical-master-equation derivation of the Gray-Scott model.

    PubMed

    Cooper, Fred; Ghoshal, Gourab; Pérez-Mercader, Juan

    2013-10-01

    We give a first principles derivation of the stochastic partial differential equations that describe the chemical reactions of the Gray-Scott model (GS): U+2V →[λ]3V and V → [μ]P, U → [ν]Q, with a constant feed rate for U. We find that the conservation of probability ensured by the chemical master equation leads to a modification of the usual differential equations for the GS model, which now involves two composite fields and also intrinsic noise terms. One of the composites is ψ(1) = φ(v)(2), where {φ(v)}(η) =v is the concentration of the species V and the averaging is over the internal noise η(u,v,ψ(1)). The second composite field is the product of three fields χ = λφ(u)φ(v)(2) and requires a noise source to ensure probability conservation. A third composite ψ(2) = φ(u)φ(v) can also be identified from the noise-induced reactions. The Hamiltonian that governs the time evolution of the many-body wave function, associated with the master equation, has a broken U(1) symmetry related to particle number conservation. By expanding around the (broken symmetry) zero-energy solution of the Hamiltonian (by performing a Doi shift) one obtains from our path integral formulation the usual reaction diffusion equation, at the classical level. The Langevin equations that are derived from the chemical master equation have multiplicative noise sources for the density fields φ(u), φ(v),χ that induce higher-order processes such as n → n scattering for n>3. The amplitude of the noise acting on φ(v) is itself stochastic in nature.

  3. Quantum Model of Dephasing-Enhanced Laser Desorption: Master Equation Approach.

    DTIC Science & Technology

    1985-04-01

    York, 1973), Chapt. 6. 1B. S. H. Lin and H. Eyring , Proc. Natl. Acad. Sci. U.S.A. 78, 2013 (1978). 19. E. W. Montroll and K. E. Shuler, Adv. Chem. Phys...Department of Chemistry Thomas J. Watson Research Center Janes Franck Institute P.O. Box 218 5640 Ellis Avenue Yorktown Heights, New York 10598 Chicago

  4. Splitting the Source Term for the Einstein Equation to Classical and Quantum Parts

    NASA Astrophysics Data System (ADS)

    Biró, T. S.; Ván, P.

    2015-11-01

    We consider the special and general relativistic extensions of the action principle behind the Schrödinger equation distinguishing classical and quantum contributions. Postulating a particular quantum correction to the source term in the classical Einstein equation we identify the conformal content of the above action and obtain classical gravitation for massive particles, but with a cosmological term representing off-mass-shell contribution to the energy-momentum tensor. In this scenario the—on the Planck scale surprisingly small—cosmological constant stems from quantum bound states (gravonium) having a Bohr radius a as being Λ =3/a^2.

  5. Electron-nuclear spin dynamics of Ga2 + paramagnetic centers probed by spin-dependent recombination: A master equation approach

    NASA Astrophysics Data System (ADS)

    Ibarra-Sierra, V. G.; Sandoval-Santana, J. C.; Azaizia, S.; Carrère, H.; Bakaleinikov, L. A.; Kalevich, V. K.; Ivchenko, E. L.; Marie, X.; Amand, T.; Balocchi, A.; Kunold, A.

    2017-05-01

    Similar to nitrogen-vacancy centers in diamond and impurity atoms in silicon, interstitial gallium deep paramagnetic centers in GaAsN have been proven to have useful characteristics for the development of spintronic devices. Among other interesting properties, under circularly polarized light, gallium centers act as spin filters that dynamically polarize free and bound electrons reaching record spin polarizations (close to 100%). Furthermore, the recent observation of the amplification of the spin filtering effect under a Faraday configuration magnetic field has suggested that the hyperfine interaction that couples bound electrons and nuclei permits the optical manipulation of the nuclear spin polarization. Even though the mechanisms behind the nuclear spin polarization in gallium centers are fairly well understood, the origin of nuclear spin relaxation and the formation of an Overhauser-like magnetic field remain elusive. In this work we develop a model based on the master equation approach to describe the evolution of electronic and nuclear spin polarizations of gallium centers interacting with free electrons and holes. Our results are in good agreement with existing experimental observations. In particular, we are able to reproduce the amplification of the spin filtering effect under a circularly polarized excitation in a Faraday configuration magnetic field. In regard to the nuclear spin relaxation, the roles of nuclear dipolar and quadrupolar interactions are discussed. Our findings show that, besides the hyperfine interaction, the spin relaxation mechanisms are key to understand the amplification of the spin filtering effect and the appearance of the Overhauser-like magnetic field. To gain a deeper insight in the interplay of the hyperfine interaction and the relaxation mechanisms, we have also performed calculations in the pulsed excitation regime. Our model's results allow us to propose an experimental protocol based on time-resolved spectroscopy. It

  6. 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.

  7. 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.

  8. Solution of coupled integral equations for quantum scattering in the presence of complex potentials

    SciTech Connect

    Franz, Jan

    2015-01-15

    In this paper, we present a method to compute solutions of coupled integral equations for quantum scattering problems in the presence of a complex potential. We show how the elastic and absorption cross sections can be obtained from the numerical solution of these equations in the asymptotic region at large radial distances.

  9. The role of non-equilibrium fluxes in the relaxation processes of the linear chemical master equation

    SciTech Connect

    Oliveira, Luciana Renata de; Bazzani, Armando; Giampieri, Enrico; Castellani, Gastone C.

    2014-08-14

    We propose a non-equilibrium thermodynamical description in terms of the Chemical Master Equation (CME) to characterize the dynamics of a chemical cycle chain reaction among m different species. These systems can be closed or open for energy and molecules exchange with the environment, which determines how they relax to the stationary state. Closed systems reach an equilibrium state (characterized by the detailed balance condition (D.B.)), while open systems will reach a non-equilibrium steady state (NESS). The principal difference between D.B. and NESS is due to the presence of chemical fluxes. In the D.B. condition the fluxes are absent while for the NESS case, the chemical fluxes are necessary for the state maintaining. All the biological systems are characterized by their “far from equilibrium behavior,” hence the NESS is a good candidate for a realistic description of the dynamical and thermodynamical properties of living organisms. In this work we consider a CME written in terms of a discrete Kolmogorov forward equation, which lead us to write explicitly the non-equilibrium chemical fluxes. For systems in NESS, we show that there is a non-conservative “external vector field” whose is linearly proportional to the chemical fluxes. We also demonstrate that the modulation of these external fields does not change their stationary distributions, which ensure us to study the same system and outline the differences in the system's behavior when it switches from the D.B. regime to NESS. We were interested to see how the non-equilibrium fluxes influence the relaxation process during the reaching of the stationary distribution. By performing analytical and numerical analysis, our central result is that the presence of the non-equilibrium chemical fluxes reduces the characteristic relaxation time with respect to the D.B. condition. Within a biochemical and biological perspective, this result can be related to the “plasticity property” of biological systems

  10. The role of non-equilibrium fluxes in the relaxation processes of the linear chemical master equation.

    PubMed

    de Oliveira, Luciana Renata; Bazzani, Armando; Giampieri, Enrico; Castellani, Gastone C

    2014-08-14

    We propose a non-equilibrium thermodynamical description in terms of the Chemical Master Equation (CME) to characterize the dynamics of a chemical cycle chain reaction among m different species. These systems can be closed or open for energy and molecules exchange with the environment, which determines how they relax to the stationary state. Closed systems reach an equilibrium state (characterized by the detailed balance condition (D.B.)), while open systems will reach a non-equilibrium steady state (NESS). The principal difference between D.B. and NESS is due to the presence of chemical fluxes. In the D.B. condition the fluxes are absent while for the NESS case, the chemical fluxes are necessary for the state maintaining. All the biological systems are characterized by their "far from equilibrium behavior," hence the NESS is a good candidate for a realistic description of the dynamical and thermodynamical properties of living organisms. In this work we consider a CME written in terms of a discrete Kolmogorov forward equation, which lead us to write explicitly the non-equilibrium chemical fluxes. For systems in NESS, we show that there is a non-conservative "external vector field" whose is linearly proportional to the chemical fluxes. We also demonstrate that the modulation of these external fields does not change their stationary distributions, which ensure us to study the same system and outline the differences in the system's behavior when it switches from the D.B. regime to NESS. We were interested to see how the non-equilibrium fluxes influence the relaxation process during the reaching of the stationary distribution. By performing analytical and numerical analysis, our central result is that the presence of the non-equilibrium chemical fluxes reduces the characteristic relaxation time with respect to the D.B. condition. Within a biochemical and biological perspective, this result can be related to the "plasticity property" of biological systems and to their

  11. Linear-noise approximation and the chemical master equation agree up to second-order moments for a class of chemical systems.

    PubMed

    Grima, Ramon

    2015-10-01

    It is well known that the linear-noise approximation (LNA) agrees with the chemical master equation, up to second-order moments, for chemical systems composed of zero and first-order reactions. Here we show that this is also a property of the LNA for a subset of chemical systems with second-order reactions. This agreement is independent of the number of interacting molecules.

  12. The Schrödinger equation with friction from the quantum trajectory perspective.

    PubMed

    Garashchuk, Sophya; Dixit, Vaibhav; Gu, Bing; Mazzuca, James

    2013-02-07

    Similarity of equations of motion for the classical and quantum trajectories is used to introduce a friction term dependent on the wavefunction phase into the time-dependent Schrödinger equation. The term describes irreversible energy loss by the quantum system. The force of friction is proportional to the velocity of a quantum trajectory. The resulting Schrödinger equation is nonlinear, conserves wavefunction normalization, and evolves an arbitrary wavefunction into the ground state of the system (of appropriate symmetry if applicable). Decrease in energy is proportional to the average kinetic energy of the quantum trajectory ensemble. Dynamics in the high friction regime is suitable for simple models of reactions proceeding with energy transfer from the system to the environment. Examples of dynamics are given for single and symmetric and asymmetric double well potentials.

  13. Contracted Schrödinger equation in quantum phase-space.

    PubMed

    Frishberg, Carol; Cohen, Leon

    2017-07-27

    The phase space formulation of quantum mechanics is equivalent to standard quantum mechanics where averages are calculated by way of phase space integration as in the case of classical statistical mechanics. We derive the quantum hierarchy equations, often called the contracted Schrödinger equation, in the phase space representation of quantum mechanics which involves quasi-distributions of position and momentum. We use the Wigner distribution for the phase space function and the Moyal phase space eigenvalue formulation to derive the hierarchy. We show that the hierarchy equations in the position, momentum, and position-momentum representations are very similar in structure. © 2017 Wiley Periodicals, Inc. © 2017 Wiley Periodicals, Inc.

  14. Computational method for the quantum Hamilton-Jacobi equation: bound states in one dimension.

    PubMed

    Chou, Chia-Chun; Wyatt, Robert E

    2006-11-07

    An accurate computational method for the one-dimensional quantum Hamilton-Jacobi equation is presented. The Mobius propagation scheme, which can accurately pass through singularities, is used to numerically integrate the quantum Hamilton-Jacobi equation for the quantum momentum function. Bound state wave functions are then synthesized from the phase integral using the antithetic cancellation technique. Through this procedure, not only the quantum momentum functions but also the wave functions are accurately obtained. This computational approach is demonstrated through two solvable examples: the harmonic oscillator and the Morse potential. The excellent agreement between the computational and the exact analytical results shows that the method proposed here may be useful for solving similar quantum mechanical problems.

  15. An Analytical Framework for Studying Small-Number Effects in Catalytic Reaction Networks: A Probability Generating Function Approach to Chemical Master Equations

    PubMed Central

    Nakagawa, Masaki; Togashi, Yuichi

    2016-01-01

    Cell activities primarily depend on chemical reactions, especially those mediated by enzymes, and this has led to these activities being modeled as catalytic reaction networks. Although deterministic ordinary differential equations of concentrations (rate equations) have been widely used for modeling purposes in the field of systems biology, it has been pointed out that these catalytic reaction networks may behave in a way that is qualitatively different from such deterministic representation when the number of molecules for certain chemical species in the system is small. Apart from this, representing these phenomena by simple binary (on/off) systems that omit the quantities would also not be feasible. As recent experiments have revealed the existence of rare chemical species in cells, the importance of being able to model potential small-number phenomena is being recognized. However, most preceding studies were based on numerical simulations, and theoretical frameworks to analyze these phenomena have not been sufficiently developed. Motivated by the small-number issue, this work aimed to develop an analytical framework for the chemical master equation describing the distributional behavior of catalytic reaction networks. For simplicity, we considered networks consisting of two-body catalytic reactions. We used the probability generating function method to obtain the steady-state solutions of the chemical master equation without specifying the parameters. We obtained the time evolution equations of the first- and second-order moments of concentrations, and the steady-state analytical solution of the chemical master equation under certain conditions. These results led to the rank conservation law, the connecting state to the winner-takes-all state, and analysis of 2-molecules M-species systems. A possible interpretation of the theoretical conclusion for actual biochemical pathways is also discussed. PMID:27047384

  16. An Analytical Framework for Studying Small-Number Effects in Catalytic Reaction Networks: A Probability Generating Function Approach to Chemical Master Equations.

    PubMed

    Nakagawa, Masaki; Togashi, Yuichi

    2016-01-01

    Cell activities primarily depend on chemical reactions, especially those mediated by enzymes, and this has led to these activities being modeled as catalytic reaction networks. Although deterministic ordinary differential equations of concentrations (rate equations) have been widely used for modeling purposes in the field of systems biology, it has been pointed out that these catalytic reaction networks may behave in a way that is qualitatively different from such deterministic representation when the number of molecules for certain chemical species in the system is small. Apart from this, representing these phenomena by simple binary (on/off) systems that omit the quantities would also not be feasible. As recent experiments have revealed the existence of rare chemical species in cells, the importance of being able to model potential small-number phenomena is being recognized. However, most preceding studies were based on numerical simulations, and theoretical frameworks to analyze these phenomena have not been sufficiently developed. Motivated by the small-number issue, this work aimed to develop an analytical framework for the chemical master equation describing the distributional behavior of catalytic reaction networks. For simplicity, we considered networks consisting of two-body catalytic reactions. We used the probability generating function method to obtain the steady-state solutions of the chemical master equation without specifying the parameters. We obtained the time evolution equations of the first- and second-order moments of concentrations, and the steady-state analytical solution of the chemical master equation under certain conditions. These results led to the rank conservation law, the connecting state to the winner-takes-all state, and analysis of 2-molecules M-species systems. A possible interpretation of the theoretical conclusion for actual biochemical pathways is also discussed.

  17. Quantum Noise from Reduced Dynamics

    NASA Astrophysics Data System (ADS)

    Vacchini, Bassano

    2016-07-01

    We consider the description of quantum noise within the framework of the standard Copenhagen interpretation of quantum mechanics applied to a composite system environment setting. Averaging over the environmental degrees of freedom leads to a stochastic quantum dynamics, described by equations complying with the constraints arising from the statistical structure of quantum mechanics. Simple examples are considered in the framework of open system dynamics described within a master equation approach, pointing in particular to the appearance of the phenomenon of decoherence and to the relevance of quantum correlation functions of the environment in the determination of the action of quantum noise.

  18. Quantum wave equations in curved space-time from wave mechanics

    NASA Astrophysics Data System (ADS)

    Arminjon, Mayeul

    The usual way to write the wave equations of relativistic quantum mechanics in a curved spacetime is by covariantization: the searched equation in curved spacetime should coincide with the flat-spacetime version in coordinates where the connection cancels at the event X considered. This is connected with the equivalence principle. For the Dirac equation with standard (spinor) transformation, this procedure leads to the Dirac-Fock-Weyl (DFW) eqn, which does not obey the equivalence principle. Alternatively, in this work we want to apply directly the classical-quantum correspondence… Note from Publisher: This article contains the abstract only.

  19. Quantum harmonic oscillator in a thermal bath

    NASA Technical Reports Server (NTRS)

    Zhang, Yuhong

    1993-01-01

    The influence functional path-integral treatment of quantum Brownian motion is briefly reviewed. A newly derived exact master equation of a quantum harmonic oscillator coupled to a general environment at arbitrary temperature is discussed. It is applied to the problem of loss of quantum coherence.

  20. A connection between supersymmetric quantum mechanics and Painlevé V equation

    NASA Astrophysics Data System (ADS)

    Bermudez, D.; Fernández C, David J.

    2015-06-01

    In this article we introduce the relation between supersymmetric quantum mechanics (SUSY QM) and a second-order non-linear differential equation known as Painleve V (PV) equation. To that end, we will first make a swift examination on the SUSY QM treatment of the radial oscillator and we will revisit its relation with the polynomial Heisenberg algebras (PHA). After that, we will formulate a theorem that connects SUSY QM to a set of solutions of the PV equation through specific PHA.

  1. Fast and accurate calculation of dilute quantum gas using Uehling-Uhlenbeck model equation

    NASA Astrophysics Data System (ADS)

    Yano, Ryosuke

    2017-02-01

    The Uehling-Uhlenbeck (U-U) model equation is studied for the fast and accurate calculation of a dilute quantum gas. In particular, the direct simulation Monte Carlo (DSMC) method is used to solve the U-U model equation. DSMC analysis based on the U-U model equation is expected to enable the thermalization to be accurately obtained using a small number of sample particles and the dilute quantum gas dynamics to be calculated in a practical time. Finally, the applicability of DSMC analysis based on the U-U model equation to the fast and accurate calculation of a dilute quantum gas is confirmed by calculating the viscosity coefficient of a Bose gas on the basis of the Green-Kubo expression and the shock layer of a dilute Bose gas around a cylinder.

  2. Simulation of the Burgers equation by NMR quantum-information processing

    SciTech Connect

    Chen Zhiying; Cory, David G.; Yepez, Jeffrey

    2006-10-15

    We report on the implementation of Burgers equation as a type-II quantum computation on a NMR quantum-information processor. Since the flow field evolving under the Burgers equation develops sharp features over time, this is a better test of liquid-state NMR implementations of type-II quantum computers than the previous examples using the diffusion equation. In particular, we show that Fourier approximations used in the encoding step are not the dominant error. Small systematic errors in the collision operator accumulate and swamp all other errors. We propose, and demonstrate, that the accumulation of this error can be avoided to a large extent by replacing the single collision operator with a set of operators with random errors and similar fidelities. Experiments have been implemented on 16 two-qubit sites for eight successive time steps for the Burgers equation.

  3. Quantum kinetic equations for the ultrafast spin dynamics of excitons in diluted magnetic semiconductor quantum wells after optical excitation

    NASA Astrophysics Data System (ADS)

    Ungar, F.; Cygorek, M.; Axt, V. M.

    2017-06-01

    Quantum kinetic equations of motion for the description of the exciton spin dynamics in II-VI diluted magnetic semiconductor quantum wells with laser driving are derived. The model includes the magnetic as well as the nonmagnetic carrier-impurity interaction, the Coulomb interaction, Zeeman terms, and the light-matter coupling, allowing for an explicit treatment of arbitrary excitation pulses. Based on a dynamics-controlled truncation scheme, contributions to the equations of motion up to second order in the generating laser field are taken into account. The correlations between the carrier and the impurity subsystems are treated within the framework of a correlation expansion. For vanishing magnetic field, the Markov limit of the quantum kinetic equations formulated in the exciton basis agrees with existing theories based on Fermi's golden rule. For narrow quantum wells excited at the 1 s exciton resonance, numerical quantum kinetic simulations reveal pronounced deviations from the Markovian behavior. In particular, the spin decays initially with approximately half the Markovian rate and a nonmonotonic decay in the form of an overshoot of up to 10 % of the initial spin polarization is predicted.

  4. Reply to "Comment on 'Fractional quantum mechanics' and 'Fractional Schrödinger equation' ".

    PubMed

    Laskin, Nick

    2016-06-01

    The fractional uncertainty relation is a mathematical formulation of Heisenberg's uncertainty principle in the framework of fractional quantum mechanics. Two mistaken statements presented in the Comment have been revealed. The origin of each mistaken statement has been clarified and corrected statements have been made. A map between standard quantum mechanics and fractional quantum mechanics has been presented to emphasize the features of fractional quantum mechanics and to avoid misinterpretations of the fractional uncertainty relation. It has been shown that the fractional probability current equation is correct in the area of its applicability. Further studies have to be done to find meaningful quantum physics problems with involvement of the fractional probability current density vector and the extra term emerging in the framework of fractional quantum mechanics.

  5. Reaction and relaxation at surface hotspots: using molecular dynamics and the energy-grained master equation to describe diamond etching

    PubMed Central

    Rodgers, W. J.; Shannon, Robin; Robertson, Struan H.; Harvey, Jeremy N.

    2017-01-01

    The extent to which vibrational energy transfer dynamics can impact reaction outcomes beyond the gas phase remains an active research question. Molecular dynamics (MD) simulations are the method of choice for investigating such questions; however, they can be extremely expensive, and therefore it is worth developing cheaper models that are capable of furnishing reasonable results. This paper has two primary aims. First, we investigate the competition between energy relaxation and reaction at ‘hotspots’ that form on the surface of diamond during the chemical vapour deposition process. To explore this, we developed an efficient reactive potential energy surface by fitting an empirical valence bond model to higher-level ab initio electronic structure theory. We then ran 160 000 NVE trajectories on a large slab of diamond, and the results are in reasonable agreement with experiment: they suggest that energy dissipation from surface hotspots is complete within a few hundred femtoseconds, but that a small fraction of CH3 does in fact undergo dissociation prior to the onset of thermal equilibrium. Second, we developed and tested a general procedure to formulate and solve the energy-grained master equation (EGME) for surface chemistry problems. The procedure we outline splits the diamond slab into system and bath components, and then evaluates microcanonical transition-state theory rate coefficients in the configuration space of the system atoms. Energy transfer from the system to the bath is estimated using linear response theory from a single long MD trajectory, and used to parametrize an energy transfer function which can be input into the EGME. Despite the number of approximations involved, the surface EGME results are in reasonable agreement with the NVE MD simulations, but considerably cheaper. The results are encouraging, because they offer a computationally tractable strategy for investigating non-equilibrium reaction dynamics at surfaces for a broader range

  6. RRKM and master equation kinetic analysis of parallel addition reactions of isomeric radical intermediates in hydrocarbon flames

    NASA Astrophysics Data System (ADS)

    Winter, Pierre M.; Rheaume, Michael; Cooksy, Andrew L.

    2017-08-01

    We have calculated the temperature-dependent rate coefficients of the addition reactions of butadien-2-yl (C4H5) and acroylyl (C3H3O) radicals with ethene (C2H4), carbon monoxide (CO), formaldehyde (H2CO), hydrogen cyanide (HCN), and ketene (H2CCO), in order to explore the balance between kinetic and thermodynamic control in these combustion-related reactions. For the C4H5 radical, the 1,3-diene form of the addition products is more stable than the 1,2-diene, but the 1,2-diene form of the radical intermediate is stabilized by an allylic delocalization, which may influence the relative activation energies. For the reactions combining C3H3O with C2H4, CO, and HCN, the opposite is true: the 1,2-enone form of the addition products is more stable than the 1,3-enone, whereas the 1,3-enone is the slightly more stable radical species. Optimized geometries and vibrational modes were computed with the QCISD/aug-cc-pVDZ level and basis, followed by single-point CCSD(T)-F12a/cc-pVDZ-F12 energy calculations. Our findings indicate that the kinetics in all cases favor reaction along the 1,3 pathway for both the C4H5 and C3H3O systems. The Rice-Ramsperger-Kassel-Marcus (RRKM) microcanonical rate coefficients and subsequent solution of the chemical master equation were used to predict the time-evolution of our system under conditions from 500 K to 2000 K and from 10-5 bar to 10 bars. Despite the 1,3 reaction pathway being more favorable for the C4H5 system, our results predict branching ratios of the 1,2 to 1,3 product as high as 0.48 at 1 bar. Similar results hold for the acroylyl system under these combustion conditions, suggesting that under kinetic control the branching of these reactions may be much more significant than the thermodynamics would suggest. This effect may be partly attributed to the low energy difference between 1,2 and 1,3 forms of the radical intermediate. No substantial pressure-dependence is found for the overall forward reaction rates until pressures

  7. RRKM and master equation kinetic analysis of parallel addition reactions of isomeric radical intermediates in hydrocarbon flames.

    PubMed

    Winter, Pierre M; Rheaume, Michael; Cooksy, Andrew L

    2017-08-07

    We have calculated the temperature-dependent rate coefficients of the addition reactions of butadien-2-yl (C4H5) and acroylyl (C3H3O) radicals with ethene (C2H4), carbon monoxide (CO), formaldehyde (H2CO), hydrogen cyanide (HCN), and ketene (H2CCO), in order to explore the balance between kinetic and thermodynamic control in these combustion-related reactions. For the C4H5 radical, the 1,3-diene form of the addition products is more stable than the 1,2-diene, but the 1,2-diene form of the radical intermediate is stabilized by an allylic delocalization, which may influence the relative activation energies. For the reactions combining C3H3O with C2H4, CO, and HCN, the opposite is true: the 1,2-enone form of the addition products is more stable than the 1,3-enone, whereas the 1,3-enone is the slightly more stable radical species. Optimized geometries and vibrational modes were computed with the QCISD/aug-cc-pVDZ level and basis, followed by single-point CCSD(T)-F12a/cc-pVDZ-F12 energy calculations. Our findings indicate that the kinetics in all cases favor reaction along the 1,3 pathway for both the C4H5 and C3H3O systems. The Rice-Ramsperger-Kassel-Marcus (RRKM) microcanonical rate coefficients and subsequent solution of the chemical master equation were used to predict the time-evolution of our system under conditions from 500 K to 2000 K and from 10(-5) bar to 10 bars. Despite the 1,3 reaction pathway being more favorable for the C4H5 system, our results predict branching ratios of the 1,2 to 1,3 product as high as 0.48 at 1 bar. Similar results hold for the acroylyl system under these combustion conditions, suggesting that under kinetic control the branching of these reactions may be much more significant than the thermodynamics would suggest. This effect may be partly attributed to the low energy difference between 1,2 and 1,3 forms of the radical intermediate. No substantial pressure-dependence is found for the overall forward reaction rates until pressures

  8. Reaction and relaxation at surface hotspots: using molecular dynamics and the energy-grained master equation to describe diamond etching.

    PubMed

    Glowacki, David R; Rodgers, W J; Shannon, Robin; Robertson, Struan H; Harvey, Jeremy N

    2017-04-28

    The extent to which vibrational energy transfer dynamics can impact reaction outcomes beyond the gas phase remains an active research question. Molecular dynamics (MD) simulations are the method of choice for investigating such questions; however, they can be extremely expensive, and therefore it is worth developing cheaper models that are capable of furnishing reasonable results. This paper has two primary aims. First, we investigate the competition between energy relaxation and reaction at 'hotspots' that form on the surface of diamond during the chemical vapour deposition process. To explore this, we developed an efficient reactive potential energy surface by fitting an empirical valence bond model to higher-level ab initio electronic structure theory. We then ran 160 000 NVE trajectories on a large slab of diamond, and the results are in reasonable agreement with experiment: they suggest that energy dissipation from surface hotspots is complete within a few hundred femtoseconds, but that a small fraction of CH3 does in fact undergo dissociation prior to the onset of thermal equilibrium. Second, we developed and tested a general procedure to formulate and solve the energy-grained master equation (EGME) for surface chemistry problems. The procedure we outline splits the diamond slab into system and bath components, and then evaluates microcanonical transition-state theory rate coefficients in the configuration space of the system atoms. Energy transfer from the system to the bath is estimated using linear response theory from a single long MD trajectory, and used to parametrize an energy transfer function which can be input into the EGME. Despite the number of approximations involved, the surface EGME results are in reasonable agreement with the NVE MD simulations, but considerably cheaper. The results are encouraging, because they offer a computationally tractable strategy for investigating non-equilibrium reaction dynamics at surfaces for a broader range of

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

    SciTech Connect

    Sechin, Ivan E-mail: zotov@mi.ras.ru; Zotov, Andrei E-mail: zotov@mi.ras.ru

    2016-05-15

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

  10. Quantum

    NASA Astrophysics Data System (ADS)

    Elbaz, Edgard

    This book gives a new insight into the interpretation of quantum mechanics (stochastic, integral paths, decoherence), a completely new treatment of angular momentum (graphical spin algebra) and an introduction to Fermion fields (Dirac equation) and Boson fields (e.m. and Higgs) as well as an introduction to QED (quantum electrodynamics), supersymmetry and quantum cosmology.

  11. Quantum structure emerging from the transformation design of the Dirac equation

    SciTech Connect

    Lin, De-Hone

    2014-06-15

    It is shown that a quantum structure can be created by a set of chosen constraint conditions that emerge from the transformation design of the Dirac equation in general relativity. As an explanation, the constraints that cause novel bound states with the quantization rule of a 2D Coulomb system are presented. The discussion in this paper provides a systematic way to look for constraints that generate a required quantization rule. -- Highlights: •We perform the transformation design of space and time for spin-1/2 matter waves. •A quantum rule could naturally emerge as constraints imposed on the Dirac equation itself. •New fermion states share the quantum spectrum of a 2D Coulomb system. •Transformation design uncovers a new exact solvable model. •A quantum spectrum can be created by a geometric structure.

  12. Exact and asymptotic solutions of the mixed quantum-classical Liouville equation

    NASA Astrophysics Data System (ADS)

    Wan, Chun-Cheng; Schofield, Jeremy

    2000-03-01

    In this article, an exact surface-hopping procedure and an approximate asymptotic method for performing molecular dynamics based on a mixed quantum-classical Liouville equation [J. Chem. Phys. 110, 8919 (1999)] for partially Wigner transformed dynamical variables of a coupled quantum subsystem and classical bath are elaborated. The methods are based upon writing the equations of motion in a basis set in which quantum transitions do not alter the classical trajectory, and therefore avoid ad-hoc momentum jump approximations and are free of singular kernels associated with sampling momenta. Results obtained utilizing the new trajectory methods are presented for a model two-level system bilinearly coupled to a classical harmonic oscillator. These results are compared to results obtained from standard methods of performing mixed quantum-classical dynamics. The new methods perform well for the model system over a wide range of initial kinetic energies.

  13. Peakons and new exact solitary wave solutions of extended quantum Zakharov-Kuznetsov equation

    NASA Astrophysics Data System (ADS)

    Zhang, Ben-gong; Li, Weibo; Li, Xiangpeng

    2017-06-01

    In this paper, the three dimensional extended quantum Zakharov-Kuznetsov equation, which arises in the dimensionless hydrodynamic equations describing the nonlinear propagation of the quantum ion-acoustic waves, is investigated by an auxiliary equation method. As a result, peakons and a series of new exact traveling wave solutions, including bell-shaped, kink-type solitary wave, shock wave, periodic wave, and Jacobi elliptic solutions, are obtained. We also analyze the three kinds of nonlinear structures of our results, i.e., blowup, peakons, and shock wave. These new exact solutions will enrich the previous results and help us to further understand the physical structures and analyze the nonlinear propagation of the quantum ion-acoustic waves.

  14. A two-qubit photonic quantum processor and its application to solving systems of linear equations.

    PubMed

    Barz, Stefanie; Kassal, Ivan; Ringbauer, Martin; Lipp, Yannick Ole; Dakić, Borivoje; Aspuru-Guzik, Alán; Walther, Philip

    2014-08-19

    Large-scale quantum computers will require the ability to apply long sequences of entangling gates to many qubits. In a photonic architecture, where single-qubit gates can be performed easily and precisely, the application of consecutive two-qubit entangling gates has been a significant obstacle. Here, we demonstrate a two-qubit photonic quantum processor that implements two consecutive CNOT gates on the same pair of polarisation-encoded qubits. To demonstrate the flexibility of our system, we implement various instances of the quantum algorithm for solving of systems of linear equations.

  15. A two-qubit photonic quantum processor and its application to solving systems of linear equations

    PubMed Central

    Barz, Stefanie; Kassal, Ivan; Ringbauer, Martin; Lipp, Yannick Ole; Dakić, Borivoje; Aspuru-Guzik, Alán; Walther, Philip

    2014-01-01

    Large-scale quantum computers will require the ability to apply long sequences of entangling gates to many qubits. In a photonic architecture, where single-qubit gates can be performed easily and precisely, the application of consecutive two-qubit entangling gates has been a significant obstacle. Here, we demonstrate a two-qubit photonic quantum processor that implements two consecutive CNOT gates on the same pair of polarisation-encoded qubits. To demonstrate the flexibility of our system, we implement various instances of the quantum algorithm for solving of systems of linear equations. PMID:25135432

  16. Algorithm for the solution of the Dirac equation on digital quantum computers

    NASA Astrophysics Data System (ADS)

    Fillion-Gourdeau, François; MacLean, Steve; Laflamme, Raymond

    2017-04-01

    A quantum algorithm that solves the time-dependent Dirac equation on a digital quantum computer is developed and analyzed. The time evolution is performed by an operator-splitting decomposition technique that allows for a mapping of the Dirac operator to a quantum walk supplemented by unitary rotation steps in spinor space. Every step of the splitting method is decomposed into sets of quantum gates. It is demonstrated that the algorithm has an exponential speed-up over the implementation of the same numerical scheme on a classical computer, as long as certain conditions are satisfied. Finally, an explicit decomposition of this algorithm into elementary gates from a universal set is carried out to determine the resource requirements. It is shown that a proof-of-principle calculation may be possible with actual quantum technologies.

  17. Analysis of the forward-backward trajectory solution for the mixed quantum-classical Liouville equation.

    PubMed

    Hsieh, Chang-Yu; Kapral, Raymond

    2013-04-07

    Mixed quantum-classical methods provide powerful algorithms for the simulation of quantum processes in large and complex systems. The forward-backward trajectory solution of the mixed quantum-classical Liouville equation in the mapping basis [C.-Y. Hsieh and R. Kapral, J. Chem. Phys. 137, 22A507 (2012)] is one such scheme. It simulates the dynamics via the propagation of forward and backward trajectories of quantum coherent state variables, and the propagation of bath trajectories on a mean-field potential determined jointly by the forward and backward trajectories. An analysis of the properties of this solution, numerical tests of its validity and an investigation of its utility for the study of nonadiabtic quantum processes are given. In addition, we present an extension of this approximate solution that allows one to systematically improve the results. This extension, termed the jump forward-backward trajectory solution, is analyzed and tested in detail and its various implementations are discussed.

  18. Simulating the time-dependent Schr"odinger equation with a quantum lattice-gas algorithm

    NASA Astrophysics Data System (ADS)

    Prezkuta, Zachary; Coffey, Mark

    2007-03-01

    Quantum computing algorithms promise remarkable improvements in speed or memory for certain applications. Currently, the Type II (or hybrid) quantum computer is the most feasible to build. This consists of a large number of small Type I (pure) quantum computers that compute with quantum logic, but communicate with nearest neighbors in a classical way. The arrangement thus formed is suitable for computations that execute a quantum lattice gas algorithm (QLGA). We report QLGA simulations for both the linear and nonlinear time-dependent Schr"odinger equation. These evidence the stable, efficient, and at least second order convergent properties of the algorithm. The simulation capability provides a computational tool for applications in nonlinear optics, superconducting and superfluid materials, Bose-Einstein condensates, and elsewhere.

  19. Lessons from the quantum control landscape: Robust optimal control of quantum systems and optimal control of nonlinear Schrodinger equations

    NASA Astrophysics Data System (ADS)

    Hocker, David Lance

    The control of quantum systems occurs across a broad range of length and energy scales in modern science, and efforts have demonstrated that locating suitable controls to perform a range of objectives has been widely successful. The justification for this success arises from a favorable topology of a quantum control landscape, defined as a mapping of the controls to a cost function measuring the success of the operation. This is summarized in the landscape principle that no suboptimal extrema exist on the landscape for well-suited control problems, explaining a trend of successful optimizations in both theory and experiment. This dissertation explores what additional lessons may be gleaned from the quantum control landscape through numerical and theoretical studies. The first topic examines the experimentally relevant problem of assessing and reducing disturbances due to noise. The local curvature of the landscape is found to play an important role on noise effects in the control of targeted quantum unitary operations, and provides a conceptual framework for assessing robustness to noise. Software for assessing noise effects in quantum computing architectures was also developed and applied to survey the performance of current quantum control techniques for quantum computing. A lack of competition between robustness and perfect unitary control operation was discovered to fundamentally limit noise effects, and highlights a renewed focus upon system engineering for reducing noise. This convergent behavior generally arises for any secondary objective in the situation of high primary objective fidelity. The other dissertation topic examines the utility of quantum control for a class of nonlinear Hamiltonians not previously considered under the landscape principle. Nonlinear Schrodinger equations are commonly used to model the dynamics of Bose-Einstein condensates (BECs), one of the largest known quantum objects. Optimizations of BEC dynamics were performed in which the

  20. Madelung representation of damped parametric quantum oscillator and exactly solvable Schroedinger-Burgers equations

    SciTech Connect

    Bueyuekasik, Sirin A.; Pashaev, Oktay K.

    2010-12-15

    We construct a Madelung fluid model with time variable parameters as a dissipative quantum fluid and linearize it in terms of Schroedinger equation with time-dependent parameters. It allows us to find exact solutions of the nonlinear Madelung system in terms of solutions of the Schroedinger equation and the corresponding classical linear ordinary differential equation with variable frequency and damping. For the complex velocity field, the Madelung system takes the form of a nonlinear complex Schroedinger-Burgers equation, for which we obtain exact solutions using complex Cole-Hopf transformation. In particular, we give exact results for nonlinear Madelung systems related with Caldirola-Kanai-type dissipative harmonic oscillator. Collapse of the wave function in dissipative models and possible implications for the quantum cosmology are discussed.

  1. Workshop on quantum stochastic differential equations for the quantum simulation of physical systems

    DTIC Science & Technology

    2016-09-22

    of Post Doctorates Names of Faculty Supported Names of Under Graduate students supported Received Book Chapter TOTAL: PERCENT_SUPPORTEDNAME FTE...forming a Banach space under the operator norm topology. Thus, probability theory and statistics, along with standard tools of functional analysis...quantum systems under noise is a challenging frontier in quantum science and technology. In developing reliable controls for open quantum systems, one

  2. Quantum trajectories for systems probed by fields in multimode Fock and Schrodinger cat states

    NASA Astrophysics Data System (ADS)

    Combes, Joshua; Baragiola, Ben Q.; Branczyk, Agata M.; Cook, Robert L.; Gough, John E.; James, Matthew R.; Nurdin, Hendra I.

    2012-02-01

    Using Gardiner and Collet's input-output theory we derive system and output field master equations for an arbitrary quantum system probed by a field in a non-classical state of light. Specifically the field states we study are arbitrary combinations (superpositions and / or mixtures) of continuous-mode Fock states or continuous mode-coherent states. We also unravel the master equations for the system state to get the conditional evolution (the stochastic master equation) for homodyne and photon counting measurements.

  3. A nonlinear ordinary differential equation associated with the quantum sojourn time

    NASA Astrophysics Data System (ADS)

    Benguria, Rafael D.; Duclos, Pierre; Fernández, Claudio; Sing-Long, Carlos

    2010-11-01

    We study a nonlinear ordinary differential equation on the half-line, with the Dirichlet boundary condition at the origin. This equation arises when studying the local maxima of the sojourn time for a free quantum particle whose states belong to an adequate subspace of the unit sphere of the corresponding Hilbert space. We establish several results concerning the existence and asymptotic behavior of the solutions.

  4. A parametric approach to supersymmetric quantum mechanics in the solution of Schrödinger equation

    SciTech Connect

    Tezcan, Cevdet; Sever, Ramazan

    2014-03-15

    We study exact solutions of the Schrödinger equation for some potentials. We introduce a parametric approach to supersymmetric quantum mechanics to calculate energy eigenvalues and corresponding wave functions exactly. As an application we solve Schrödinger equation for the generalized Morse potential, modified Hulthen potential, deformed Rosen-Morse potential and Poschl-Teller potential. The method is simple and effective to get the results.

  5. Quantum flywheel

    NASA Astrophysics Data System (ADS)

    Levy, Amikam; Diósi, Lajos; Kosloff, Ronnie

    2016-05-01

    In this work we present the concept of a quantum flywheel coupled to a quantum heat engine. The flywheel stores useful work in its energy levels, while additional power is extracted continuously from the device. Generally, the energy exchange between a quantum engine and a quantized work repository is accompanied by heat, which degrades the charging efficiency. Specifically when the quantum harmonic oscillator acts as a work repository, quantum and thermal fluctuations dominate the dynamics. Quantum monitoring and feedback control are applied to the flywheel in order to reach steady state and regulate its operation. To maximize the charging efficiency one needs a balance between the information gained by measuring the system and the information fed back to the system. The dynamics of the flywheel are described by a stochastic master equation that accounts for the engine, the external driving, the measurement, and the feedback operations.

  6. Chemical potential, Gibbs-Duhem equation and quantum gases

    NASA Astrophysics Data System (ADS)

    Lee, M. Howard

    2017-05-01

    Thermodynamic relations like the Gibbs-Duhem are valid from the lowest to the highest temperatures. But they cannot by themselves provide any specific temperature behavior of thermodynamic functions like the chemical potential. In this work, we show that if some general conditions are attached to the Gibbs-Duhem equation, it is possible to obtain the low temperature form of the chemical potential for the ideal Fermi and Bose gases very directly.

  7. Padé spectrum decompositions of quantum distribution functions and optimal hierarchical equations of motion construction for quantum open systems

    NASA Astrophysics Data System (ADS)

    Hu, Jie; Luo, Meng; Jiang, Feng; Xu, Rui-Xue; Yan, YiJing

    2011-06-01

    Padé spectrum decomposition is an optimal sum-over-poles expansion scheme of Fermi function and Bose function [J. Hu, R. X. Xu, and Y. J. Yan, J. Chem. Phys. 133, 101106 (2010)], 10.1063/1.3484491. In this work, we report two additional members to this family, from which the best among all sum-over-poles methods could be chosen for different cases of application. Methods are developed for determining these three Padé spectrum decomposition expansions at machine precision via simple algorithms. We exemplify the applications of present development with optimal construction of hierarchical equations-of-motion formulations for nonperturbative quantum dissipation and quantum transport dynamics. Numerical demonstrations are given for two systems. One is the transient transport current to an interacting quantum-dots system, together with the involved high-order co-tunneling dynamics. Another is the non-Markovian dynamics of a spin-boson system.

  8. Padé spectrum decompositions of quantum distribution functions and optimal hierarchical equations of motion construction for quantum open systems.

    PubMed

    Hu, Jie; Luo, Meng; Jiang, Feng; Xu, Rui-Xue; Yan, Yijing

    2011-06-28

    Padé spectrum decomposition is an optimal sum-over-poles expansion scheme of Fermi function and Bose function [J. Hu, R. X. Xu, and Y. J. Yan, J. Chem. Phys. 133, 101106 (2010)]. In this work, we report two additional members to this family, from which the best among all sum-over-poles methods could be chosen for different cases of application. Methods are developed for determining these three Padé spectrum decomposition expansions at machine precision via simple algorithms. We exemplify the applications of present development with optimal construction of hierarchical equations-of-motion formulations for nonperturbative quantum dissipation and quantum transport dynamics. Numerical demonstrations are given for two systems. One is the transient transport current to an interacting quantum-dots system, together with the involved high-order co-tunneling dynamics. Another is the non-Markovian dynamics of a spin-boson system.

  9. The stochastic radiative transfer equation: quantum damping, Kirchoff's law and NLTE

    SciTech Connect

    Graziani, F R

    2005-01-24

    A method is presented based on the theory of quantum damping, for deriving a self consistent but approximate form of the quantum transport for photons interacting with fully ionized electron plasma. Specifically, we propose in this paper a technique of approximately including the effects of background plasma on a photon distribution function without directly solving any kinetic equations for the plasma itself. The result is a quantum Langevin equation for the photon number operator; the quantum radiative transfer equation. A dissipation term appears which is the imaginary part of the dielectric function for an electron gas with photon mediated electron-electron interactions due to absorption and re-emission. It depends only on the initial state of the plasma. A quantum noise operator also appears as a result of spontaneous emission of photons from the electron plasma. The thermal expectation value of this noise operator yields the emissivity which is exactly of the form of the Kirchoff-Planck relation. This non-zero thermal expectation value is a direct consequence of a fluctuation-dissipation relation (FDR).

  10. Scaling of magneto-quantum-radiative hydrodynamic equations: from laser-produced plasmas to astrophysics

    SciTech Connect

    Cross, J. E.; Gregori, G.; Reville, B.

    2014-11-01

    We introduce the equations of magneto-quantum-radiative hydrodynamics. By rewriting them in a dimensionless form, we obtain a set of parameters that describe scale-dependent ratios of characteristic hydrodynamic quantities. We discuss how these dimensionless parameters relate to the scaling between astrophysical observations and laboratory experiments.

  11. New solutions of the Zakharov's equation system for quantum plasmas in form of nonlinear bursts lattice

    SciTech Connect

    Dubinov, Alexander E.; Kitayev, Ilya N.

    2014-02-15

    New multiplicative solutions of the Zakharov's quantum system of equations using the separation of variables method are found. The found solutions are interpreted as spatial-periodical lattices of non-linear plasma bursts. It is shown that the bursts could be both symmetrical and asymmetrical by an electric field.

  12. Scaling of Magneto-quantum-radiative Hydrodynamic Equations: From Laser-produced Plasmas to Astrophysics

    NASA Astrophysics Data System (ADS)

    Cross, J. E.; Reville, B.; Gregori, G.

    2014-11-01

    We introduce the equations of magneto-quantum-radiative hydrodynamics. By rewriting them in a dimensionless form, we obtain a set of parameters that describe scale-dependent ratios of characteristic hydrodynamic quantities. We discuss how these dimensionless parameters relate to the scaling between astrophysical observations and laboratory experiments.

  13. Dispersion equation and eigenvalues for quantum wells using spectral parameter power series

    SciTech Connect

    Castillo-Perez, Raul; Oviedo-Galdeano, Hector; Rabinovich, Vladimir S.

    2011-04-15

    We derive a dispersion equation for determining eigenvalues of inhomogeneous quantum wells in terms of spectral parameter power series and apply it for the numerical treatment of eigenvalue problems. The method is algorithmically simple and can be easily implemented using available routines of such environments for scientific computing as MATLAB.

  14. The equation of motion of an electron : a debate in classical and quantum physics.

    SciTech Connect

    Kim, K.-J.

    1999-01-27

    The current status of understanding of the equation of motion of an electron is summarized. Classically, a consistent, linearized theory exists for an electron of finite extent, as long as the size of the electron is larger than the classical electron radius. Nonrelativistic quantum mechanics seems to offer a tine theory even in the point-particle limit.

  15. Approximate quantum trajectory approach to the Schrödinger-Langevin equation for barrier transmission

    NASA Astrophysics Data System (ADS)

    Chou, Chia-Chun

    2017-02-01

    The Schrödinger-Langevin equation is approximately solved by propagating individual quantum trajectories for barrier transmission problems. Equations of motion are derived through use of the derivative propagation method, which leads to a hierarchy of coupled differential equations for the amplitude of the wave function and the spatial derivatives of the complex action along each trajectory. Computational results are presented for a one-dimensional Eckart barrier and a two-dimensional system involving either a thick or thin Eckart barrier along the reaction coordinate coupled to a harmonic oscillator. Frictional effects on the trajectory, the transmitted wave packet, and the transmission probability are analyzed.

  16. An iterative finite difference method for solving the quantum hydrodynamic equations of motion

    SciTech Connect

    Kendrick, Brian K

    2010-01-01

    The quantum hydrodynamic equations of motion associated with the de Broglie-Bohm description of quantum mechanics describe a time evolving probability density whose 'fluid' elements evolve as a correlated ensemble of particle trajectories. These equations are intuitively appealing due to their similarities with classical fluid dynamics and the appearance of a generalized Newton's equation of motion in which the total force contains both a classical and quantum contribution. However, the direct numerical solution of the quantum hydrodynamic equations (QHE) is fraught with challenges: the probability 'fluid' is highly-compressible, it has zero viscosity, the quantum potential ('pressure') is non-linear, and if that weren't enough the quantum potential can also become singular during the course of the calculations. Collectively these properties are responsible for the notorious numerical instabilities associated with a direct numerical solution of the QHE. The most successful and stable numerical approach that has been used to date is based on the Moving Least Squares (MLS) algorithm. The improved stability of this approach is due to the repeated local least squares fitting which effectively filters or reduces the numerical noise which tends to accumulate with time. However, this method is also subject to instabilities if it is pushed too hard. In addition, the stability of the MLS approach often comes at the expense of reduced resolution or fidelity of the calculation (i.e., the MLS filtering eliminates the higher-frequency components of the solution which may be of interest). Recently, a promising new solution method has been developed which is based on an iterative solution of the QHE using finite differences. This method (referred to as the Iterative Finite Difference Method or IFDM) is straightforward to implement, computationally efficient, stable, and its accuracy and convergence properties are well understood. A brief overview of the IFDM will be presented

  17. Computational method for the quantum Hamilton-Jacobi equation: one-dimensional scattering problems.

    PubMed

    Chou, Chia-Chun; Wyatt, Robert E

    2006-12-01

    One-dimensional scattering problems are investigated in the framework of the quantum Hamilton-Jacobi formalism. First, the pole structure of the quantum momentum function for scattering wave functions is analyzed. The significant differences of the pole structure of this function between scattering wave functions and bound state wave functions are pointed out. An accurate computational method for the quantum Hamilton-Jacobi equation for general one-dimensional scattering problems is presented to obtain the scattering wave function and the reflection and transmission coefficients. The computational approach is demonstrated by analysis of scattering from a one-dimensional potential barrier. We not only present an alternative approach to the numerical solution of the wave function and the reflection and transmission coefficients but also provide a computational aspect within the quantum Hamilton-Jacobi formalism. The method proposed here should be useful for general one-dimensional scattering problems.

  18. A new trajectory branching approximation to propagate the mixed quantum-classical Liouville equation.

    PubMed

    Bai, Shuming; Xie, Weiwei; Shi, Qiang

    2014-10-02

    Starting from the mixed quantum-classical Liouville (MQCL) equation, we derive a new trajectory branching method as a modification to the conventional mean field approximation. In the new method, the mean field approximation is used to propagate the mixed quantum-classical dynamics for short times. When the mean field description becomes invalid, new trajectories are added in the simulation by branching the single trajectory into multiple ones. To achieve this, a new set of variables are defined to monitor the deviations of the dynamics on different potential energy surfaces from the reference mean field trajectory, and their equations of motion are derived from the MQCL equation based on the method of first moment expansion. The new method is tested on several one-dimensional two surface problems and is shown to correctly solve the problem of the mean field approximation in several cases.

  19. Equation of State of Al Based on Quantum Molecular Dynamics Calculations

    NASA Astrophysics Data System (ADS)

    Minakov, Dmitry V.; Levashov, Pavel R.; Khishchenko, Konstantin V.

    2011-06-01

    In this work, we present quantum molecular dynamics calculations of the shock Hugoniots of solid and porous samples as well as release isentropes and values of isentropic sound velocity behind the shock front for aluminum. We use the VASP code with an ultrasoft pseudopotential and GGA exchange-correlation functional. Up to 108 particles have been used in calculations. For the Hugoniots of Al we solve the Hugoniot equation numerically. To calculate release isentropes, we use Zel'dovich's approach and integrate an ordinary differential equation for the temperature thus restoring all thermodynamic parameters. Isentropic sound velocity is calculated by differentiation along isentropes. The results of our calculations are in good agreement with experimental data. Thus, quantum molecular dynamics results can be effectively used for verification or calibration of semiempirical equations of state under conditions of lack of experimental information at high energy densities. This work is supported by RFBR, grants 09-08-01129 and 11-08-01225.

  20. An Experimental and Master Equation Study of the Kinetics of OH/D + SO2: The Limiting High Pressure Rate Coefficients.

    PubMed

    Blitz, Mark A; Salter, Robert J; Heard, Dwayne E; Seakins, Paul W

    2017-03-31

    The kinetics of the reaction OH/OD + SO2 have been studied using a laser flash photolysis / laser induced fluorescence technique. Evidence for two-photon photolysis of SO2 at 248 nm is presented and quantified, and which appears to have been evident to some extent in most previous photolysis studies, potentially leading to values for the rate coefficient, k1, that are too large. The kinetics of the reaction OH(v=0) + SO2 (T = 295 K, p = 25 - 300 Torr) were measured under conditions where SO2 photolysis was taken into account. These results, together with literature data, were modelled using a master equation analysis. This analysis highlighted problems with the literature data: the rate coefficients derived from flash photolysis data were generally too high and from the flow tube data too low. Our best estimate of the high-pressure limiting rate coefficient, k1∞ was obtained from selected data and gives a value of (7.8 ± 2.2) × 10(-13) cm(3) molecule(-1) s-1, which is lower than that recommended in the literature. A parameterized form of k1([N2],T) is provided. The OD(v=0) + SO2 (T = 295 K, p = 25 - 300 Torr) data are reported for the first time and master equation analysis reinforces our assignment of k1∞.

  1. Generalized Metropolis dynamics with a generalized master equation: an approach for time-independent and time-dependent Monte Carlo simulations of generalized spin systems.

    PubMed

    da Silva, Roberto; Drugowich de Felício, José Roberto; Martinez, Alexandre Souto

    2012-06-01

    The extension of Boltzmann-Gibbs thermostatistics, proposed by Tsallis, introduces an additional parameter q to the inverse temperature β. Here, we show that a previously introduced generalized Metropolis dynamics to evolve spin models is not local and does not obey the detailed energy balance. In this dynamics, locality is only retrieved for q=1, which corresponds to the standard Metropolis algorithm. Nonlocality implies very time-consuming computer calculations, since the energy of the whole system must be reevaluated when a single spin is flipped. To circumvent this costly calculation, we propose a generalized master equation, which gives rise to a local generalized Metropolis dynamics that obeys the detailed energy balance. To compare the different critical values obtained with other generalized dynamics, we perform Monte Carlo simulations in equilibrium for the Ising model. By using short-time nonequilibrium numerical simulations, we also calculate for this model the critical temperature and the static and dynamical critical exponents as functions of q. Even for q≠1, we show that suitable time-evolving power laws can be found for each initial condition. Our numerical experiments corroborate the literature results when we use nonlocal dynamics, showing that short-time parameter determination works also in this case. However, the dynamics governed by the new master equation leads to different results for critical temperatures and also the critical exponents affecting universality classes. We further propose a simple algorithm to optimize modeling the time evolution with a power law, considering in a log-log plot two successive refinements.

  2. Torsion Fields, Propagating Singularities, Nilpotence, Quantum Jumps and the Eikonal Equations

    NASA Astrophysics Data System (ADS)

    Rapoport, Diego L.

    2010-11-01

    We establish a geometrical theory in terms of torsion fields and their singularities of quantum jumps and of the propagation of wave-front singularities described by the eikonal equation of geometrical optics basic to Fock's theory of gravitation and General Relativity. The latter equations correspond to the wavefront propagation for the Maxwell and Einstein equations. We discuss the genesis of spacetime in terms of these singularities and torsion fields. We introduce the class of solutions of the wave propagation (defined in terms of the metric geometry) and the eikonal equations. The lagrangian functional for quantum jumps defined in terms of the quantum potential is introduced. We give a formula that characterizes the quantum jumps in terms of an extension of the argument principle in complex analysis. We show that the wave propagation in terms of the metric geometry under a change of gauge has a natural expression as a wave propagation in terms of the laplacians associated to a torsion geometry of the Cartan-Weyl type which has an additional interaction first-order torsion term. In this geometry there is a differential one-form trace-torsion term given by the logarithmic differential of (monochromatic) waves. It is shown that quantum jumps are associated with the Cartan-Weyl geometry, through a torsion potential given by the logarithmic differential of the composition of an analytic function -or alternatively a twice differentiable function- with a monochromatic wave function. In particular, if follows that monochromatic wave functions generate torsion. The node sets of monochromatic functions are shown to be the locus for quantum jumps. In the case of the metric being Minkowski or positive-definite, the generalized laplacians corresponding to this torsion geometry, are generators of Brownian motions in which the torsion describes the drift of the Brownian processes. We show that this torsion potential and its singularities due to the nodes of the monochromatic

  3. On a derivation of the Boltzmann equation in Quantum Field Theory

    NASA Astrophysics Data System (ADS)

    Leiler, Gregor

    The Boltzmann equation (BE) is a commonly used tool for the study of non-equilibrium many particle systems. It has been introduced in 1872 by Ludwig Boltzmann and has been widely generalized throughout the years. Today it is commonly used in physical applications, from the study of ordinary fluids to problems in particle Cosmology where Quantum Field Theoretical techniques are essential. Despite its numerous experimental successes, the conceptual basis of the BE is not entirely clear. For instance, it is well known that it is not a fundamental equation of physics like, say, the Heisenberg equation (HE). A natural question then arises whether it is possible to derive the BE from physical first principles, i.e. the Heisenberg equation in Quantum Field Theory. In this work we attempted to answer this question and succeeded in deriving the BE from the HE, thus further clarifying its conceptual status. In particular, the results we have obtained are as follows. Firstly, we establish the non-perturbative validity of what we call the "pre-Boltzmann equation". The crucial point here is that this latter equation is equivalent to the Heisenberg equation. Secondly, we proceed to consider various limits of the pre-Boltzmann equation, namly the "low density" and the "weak coupling" limits, to obtain two equations that can be considered as generalizations of the BE. These limits are always taken together with the "long time" limit, which allows us to interpret the BE as an appropriate long time limit of the HE. The generalization we obtain consists in additional "correction" terms to the usual Boltzmann collision factor, and can be associated to multiple particle scattering. Unlike the pre-Boltzmann equation, these latter results are only valid pertubatively. Finally, we briefly consider the possibility to extend these results beyond said limits and outline some important aspects in this case.

  4. Some Mathematical Structures Including Simplified Non-Relativistic Quantum Teleportation Equations and Special Relativity

    SciTech Connect

    Woesler, Richard

    2007-02-21

    The computations of the present text with non-relativistic quantum teleportation equations and special relativity are totally speculative, physically correct computations can be done using quantum field theory, which remain to be done in future. Proposals for what might be called statistical time loop experiments with, e.g., photon polarization states are described when assuming the simplified non-relativistic quantum teleportation equations and special relativity. However, a closed time loop would usually not occur due to phase incompatibilities of the quantum states. Histories with such phase incompatibilities are called inconsistent ones in the present text, and it is assumed that only consistent histories would occur. This is called an exclusion principle for inconsistent histories, and it would yield that probabilities for certain measurement results change. Extended multiple parallel experiments are proposed to use this statistically for transmission of classical information over distances, and regarding time. Experiments might be testable in near future. However, first a deeper analysis, including quantum field theory, remains to be done in future.

  5. The Time-Dependent Schrödinger Equation Revisited: Quantum Optical and Classical Maxwell Routes to Schrödinger’s Wave Equation

    NASA Astrophysics Data System (ADS)

    Scully, Marlan O.

    In a previous paper [1-3] we presented quantum field theoretical and classical (Hamilton-Jacobi) routes to the time-dependent Schrödinger's equation (TDSE) in which the time t and position r are regarded as parameters, not operators. From this perspective, the time in quantum mechanics is argued as being the same as the time in Newtonian mechanics. We here provide a parallel argument, based on the photon wave function, showing that the time in quantum mechanics is the same as the time in Maxwell equations.

  6. Quantum Interference between independent environments in open quantum systems

    NASA Astrophysics Data System (ADS)

    Chan, Ching-Kit; Lin, Guin-Dar; Yelin, Susanne; Lukin, Mikhail

    2014-03-01

    When a general quantum system interacts with multiple environments, the environmental effects are usually treated in an additive manner in the master equation. This assumption becomes questionable for non-Markovian environments that have finite memory times. Here, we show that quantum interferences between independent environments exist and can qualitatively modify the dynamics of the reduced physical system. We illustrate this effect with examples of atomic systems coupled to structured reservoirs, and discuss its origin in general using a non-equilibrium diagrammatic technique. The consequential decoherence dynamics cannot be captured by an additive master equation.

  7. APPEL Masters with Masters #3

    NASA Image and Video Library

    Masters with Masters #3 features Mike Hawes, Assoc. Administrator, Office of Independent Program Cost & Evaluation, and Lynn Cline, Deputy Assoc. Administrator for Special Operations Missions, disc...

  8. Solutions to the Painlevé V equation through supersymmetric quantum mechanics

    NASA Astrophysics Data System (ADS)

    Bermudez, David; Fernández C, David J.; Negro, Javier

    2016-08-01

    In this paper we shall use the algebraic method known as supersymmetric quantum mechanics (SUSY QM) to obtain solutions to the Painlevé V (PV) equation, a second-order nonlinear ordinary differential equation. For this purpose, we will apply first the SUSY QM treatment to the radial oscillator. In addition, we will revisit the polynomial Heisenberg algebras (PHAs) and we will study the general systems ruled by them: for first-order PHAs we obtain the radial oscillator while for third-order PHAs the potential will be determined by solutions to the PV equation. This connection allows us to introduce a simple technique for generating solutions of the PV equation expressed in terms of confluent hypergeometric functions. Finally, we will classify them into several solution hierarchies.

  9. Equation of state, universal profiles, scaling and macroscopic quantum effects in warm dark matter galaxies

    NASA Astrophysics Data System (ADS)

    de Vega, H. J.; Sanchez, N. G.

    2017-02-01

    The Thomas-Fermi approach to galaxy structure determines self-consistently and non-linearly the gravitational potential of the fermionic warm dark matter (WDM) particles given their quantum distribution function f( E). This semiclassical framework accounts for the quantum nature and high number of DM particles, properly describing gravitational bounded and quantum macroscopic systems as neutron stars, white dwarfs and WDM galaxies. We express the main galaxy magnitudes as the halo radius r_h , mass M_h , velocity dispersion and phase space density in terms of the surface density which is important to confront to observations. From these expressions we derive the general equation of state for galaxies, i.e., the relation between pressure and density, and provide its analytic expression. Two regimes clearly show up: (1) Large diluted galaxies for M_h ≳ 2.3 × 10^6 M_⊙ and effective temperatures T_0 > 0.017 K described by the classical self-gravitating WDM Boltzman gas with a space-dependent perfect gas equation of state, and (2) Compact dwarf galaxies for 1.6 × 10^6 M_⊙ ≳ M_h ≳ M_{h,min} ˜eq 3.10 × 10^4 (2 {keV}/m)^{16/5} M_⊙, T_0 < 0.011 K described by the quantum fermionic WDM regime with a steeper equation of state close to the degenerate state. In particular, the T_0 = 0 degenerate or extreme quantum limit yields the most compact and smallest galaxy. In the diluted regime, the halo radius r_h , the squared velocity v^2(r_h) and the temperature T_0 turn to exhibit square-root of M_h scaling laws. The normalized density profiles ρ (r)/ρ (0) and the normalized velocity profiles v^2(r)/ v^2(0) are universal functions of r/r_h reflecting the WDM perfect gas behavior in this regime. These theoretical results contrasted to robust and independent sets of galaxy data remarkably reproduce the observations. For the small galaxies, 10^6 ≳ M_h ≥ M_{h,min} , the equation of state is galaxy mass dependent and the density and velocity profiles are not

  10. Astrophysical Applications of Quantum Corrections to the Equation of State of a Plasma

    NASA Technical Reports Server (NTRS)

    Heckler, Andrew F.

    1994-01-01

    The quantum electrodynamic correction to the equation of state of a plasma at finite temperature is applied to the areas of solar physics and cosmology. A previously neglected, purely quantum term in the correction is found to change the equation of state in the solar core by -0.37%, which is roughly estimated to decrease the calculated high energy neutrino flux by about 2.2%. We also show that a previous calculation of the effect of this correction on big bang nucleosynthesis is incomplete, and we estimate the correction to the primordial helium abundance Y to be Delta A= 1.4 x 10(exp -4). A physical explanation for the correction is found in terms of corrections to the dispersion relation of the electron, positron, and photon.

  11. Astrophysical Applications of Quantum Corrections to the Equation of State of a Plasma

    NASA Technical Reports Server (NTRS)

    Heckler, Andrew F.

    1994-01-01

    The quantum electrodynamic correction to the equation of state of a plasma at finite temperature is applied to the areas of solar physics and cosmology. A previously neglected, purely quantum term in the correction is found to change the equation of state in the solar core by -0.37%, which is roughly estimated to decrease the calculated high energy neutrino flux by about 2.2%. We also show that a previous calculation of the effect of this correction on big bang nucleosynthesis is incomplete, and we estimate the correction to the primordial helium abundance Y to be Delta A= 1.4 x 10(exp -4). A physical explanation for the correction is found in terms of corrections to the dispersion relation of the electron, positron, and photon.

  12. The effect of memory in the stochastic master equation analyzed using the stochastic Liouville equation of motion. Electronic energy migration transfer between reorienting donor-donor, donor-acceptor chromophores.

    PubMed

    Håkansson, Pär; Westlund, Per-Olof

    2005-01-01

    This paper discusses the process of energy migration transfer within reorientating chromophores using the stochastic master equation (SME) and the stochastic Liouville equation (SLE) of motion. We have found that the SME over-estimates the rate of the energy migration compared to the SLE solution for a case of weakly interacting chromophores. This discrepancy between SME and SLE is caused by a memory effect occurring when fluctuations in the dipole-dipole Hamiltonian (H(t)) are on the same timescale as the intrinsic fast transverse relaxation rate characterized by (1/T(2)). Thus the timescale critical for energy-transfer experiments is T(2) approximately 10(-13) s. An extended SME is constructed, accounting for the memory effect of the dipole-dipole Hamiltonian dynamics. The influence of memory on the interpretation of experiments is discussed.

  13. Nonequilibrium steady state in open quantum systems: Influence action, stochastic equation and power balance

    SciTech Connect

    Hsiang, J.-T.; Hu, B.L.

    2015-11-15

    The existence and uniqueness of a steady state for nonequilibrium systems (NESS) is a fundamental subject and a main theme of research in statistical mechanics for decades. For Gaussian systems, such as a chain of classical harmonic oscillators connected at each end to a heat bath, and for classical anharmonic oscillators under specified conditions, definitive answers exist in the form of proven theorems. Answering this question for quantum many-body systems poses a challenge for the present. In this work we address this issue by deriving the stochastic equations for the reduced system with self-consistent backaction from the two baths, calculating the energy flow from one bath to the chain to the other bath, and exhibiting a power balance relation in the total (chain + baths) system which testifies to the existence of a NESS in this system at late times. Its insensitivity to the initial conditions of the chain corroborates to its uniqueness. The functional method we adopt here entails the use of the influence functional, the coarse-grained and stochastic effective actions, from which one can derive the stochastic equations and calculate the average values of physical variables in open quantum systems. This involves both taking the expectation values of quantum operators of the system and the distributional averages of stochastic variables stemming from the coarse-grained environment. This method though formal in appearance is compact and complete. It can also easily accommodate perturbative techniques and diagrammatic methods from field theory. Taken all together it provides a solid platform for carrying out systematic investigations into the nonequilibrium dynamics of open quantum systems and quantum thermodynamics. -- Highlights: •Nonequilibrium steady state (NESS) for interacting quantum many-body systems. •Derivation of stochastic equations for quantum oscillator chain with two heat baths. •Explicit calculation of the energy flow from one bath to the

  14. Non-Markovian relaxation of a three-level system: quantum trajectory approach.

    PubMed

    Jing, Jun; Yu, Ting

    2010-12-10

    The non-Markovian dynamics of a three-level quantum system coupled to a bosonic environment is a difficult problem due to the lack of an exact dynamic equation such as a master equation. We present for the first time an exact quantum trajectory approach to a dissipative three-level model. We have established a convolutionless stochastic Schrödinger equation called the time-local quantum state diffusion (QSD) equation without any approximations, in particular, without Markov approximation. Our exact time-local QSD equation opens a new avenue for exploring quantum dynamics for a higher dimensional quantum system coupled to a non-Markovian environment.

  15. Positiveness and Pauli exception principle in raw Bloch equations for quantum boxes

    SciTech Connect

    Bidegaray-Fesquet, Brigitte

    2010-10-15

    The aim of this paper is to derive a raw Bloch model for the interaction of light with quantum boxes in the framework of a two-electron-species (conduction and valence) description. This requires a good understanding of the one-species case and of the treatment of level degeneracy. In contrast with some existing literature, we obtain a Liouville equation which induces the positiveness and the boundedness of solutions, that are necessary for future mathematical studies involving higher order phenomena.

  16. Coupled force-balance and scattering equations for nonlinear transport in quantum wires

    NASA Astrophysics Data System (ADS)

    Huang, Danhong; Gumbs, Godfrey

    2009-07-01

    The coupled force-balance and scattering equations have been derived and applied to study nonlinear transport of electrons subjected to a strong dc electric field in an elastic-scattering-limited quantum wire. Numerical results have demonstrated both field-induced heating-up and cooling-down behaviors in the nonequilibrium part of the total electron-distribution function by varying the impurity density or the width of the quantum wire. The obtained asymmetric distribution function in momentum space invalidates the application of the energy-balance equation to our quantum-wire system in the center-of-mass frame. The experimentally observed suppression of mobility by a driving field for the center-of-mass motion in the quantum-wire system has been reproduced [see K. Tsubaki , Electr. Lett. 24, 1267 (1988); M. Hauser , Sci. Technol. 9, 951 (1994)]. In addition, the thermal enhancement of mobility in the elastic-scattering-limited system has been demonstrated, in accordance with a similar prediction made for graphene nanoribbons [see T. Fang , Phys. Rev. B 78, 205403 (2008)]. This thermal enhancement has been found to play a more and more significant role with higher lattice temperature and becomes stronger for a low-driving field.

  17. Quantum theory as a description of robust experiments: Derivation of the Pauli equation

    SciTech Connect

    De Raedt, Hans; Katsnelson, Mikhail I.; Donker, Hylke C.; Michielsen, Kristel

    2015-08-15

    It is shown that the Pauli equation and the concept of spin naturally emerge from logical inference applied to experiments on a charged particle under the conditions that (i) space is homogeneous (ii) the observed events are logically independent, and (iii) the observed frequency distributions are robust with respect to small changes in the conditions under which the experiment is carried out. The derivation does not take recourse to concepts of quantum theory and is based on the same principles which have already been shown to lead to e.g. the Schrödinger equation and the probability distributions of pairs of particles in the singlet or triplet state. Application to Stern–Gerlach experiments with chargeless, magnetic particles, provides additional support for the thesis that quantum theory follows from logical inference applied to a well-defined class of experiments. - Highlights: • The Pauli equation is obtained through logical inference applied to robust experiments on a charged particle. • The concept of spin appears as an inference resulting from the treatment of two-valued data. • The same reasoning yields the quantum theoretical description of neutral magnetic particles. • Logical inference provides a framework to establish a bridge between objective knowledge gathered through experiments and their description in terms of concepts.

  18. Equivalent Quantum Equations in a System Inspired by Bouncing Droplets Experiments

    NASA Astrophysics Data System (ADS)

    Borghesi, Christian

    2017-07-01

    In this paper we study a classical and theoretical system which consists of an elastic medium carrying transverse waves and one point-like high elastic medium density, called concretion. We compute the equation of motion for the concretion as well as the wave equation of this system. Afterwards we always consider the case where the concretion is not the wave source any longer. Then the concretion obeys a general and covariant guidance formula, which leads in low-velocity approximation to an equivalent de Broglie-Bohm guidance formula. The concretion moves then as if exists an equivalent quantum potential. A strictly equivalent free Schrödinger equation is retrieved, as well as the quantum stationary states in a linear or spherical cavity. We compute the energy (and momentum) of the concretion, naturally defined from the energy (and momentum) density of the vibrating elastic medium. Provided one condition about the amplitude of oscillation is fulfilled, it strikingly appears that the energy and momentum of the concretion not only are written in the same form as in quantum mechanics, but also encapsulate equivalent relativistic formulas.

  19. ELECTROMAGNETISM, OPTICS, ACOUSTICS, HEAT TRANSFER, CLASSICAL MECHANICS, AND FLUID DYNAMICS: Entropy and Entanglement in Master Equation of Effective Hamiltonian for Jaynes-Cummings Model

    NASA Astrophysics Data System (ADS)

    Hessian, H. A.; Mohammed, F. A.; Mohamed, A.-B. A.

    2009-04-01

    In this paper, we analytically solve the master equation for Jaynes-Cummings model in the dispersive regime including phase damping and the field is assumed to be initially in a superposition of coherent states. Using an established entanglement measure based on the negativity of the eigenvalues of the partially transposed density matrix we find a very strong sensitivity of the maximally generated entanglement to the amount of phase damping. Qualitatively this behavior is also reflected in alternative entanglement measures, but the quantitative agreement between different measures depends on the chosen noise model. The phase decoherence for this model results in monotonic increase in the total entropy while the atomic sub-entropy keeps its periodic behaviour without any effect.

  20. Generalized quantum Fokker-Planck equation for photoinduced nonequilibrium processes with positive definiteness condition

    NASA Astrophysics Data System (ADS)

    Jang, Seogjoo

    2016-06-01

    This work provides a detailed derivation of a generalized quantum Fokker-Planck equation (GQFPE) appropriate for photo-induced quantum dynamical processes. The path integral method pioneered by Caldeira and Leggett (CL) [Physica A 121, 587 (1983)] is extended by utilizing a nonequilibrium influence functional applicable to different baths for the ground and the excited electronic states. Both nonequilibrium and non-Markovian effects are accounted for consistently by expanding the paths in the exponents of the influence functional up to the second order with respect to time. This procedure results in approximations involving only single time integrations for the exponents of the influence functional but with additional time dependent boundary terms that have been ignored in previous works. The boundary terms complicate the derivation of a time evolution equation but do not affect position dependent physical observables or the dynamics in the steady state limit. For an effective density operator with the boundary terms factored out, a time evolution equation is derived, through short time expansion of the effective action and Gaussian integration in analytically continued complex domain of space. This leads to a compact form of the GQFPE with time dependent kernels and additional terms, which renders the resulting equation to be in the Dekker form [Phys. Rep. 80, 1 (1981)]. Major terms of the equation are analyzed for the case of Ohmic spectral density with Drude cutoff, which shows that the new GQFPE satisfies the positive definiteness condition in medium to high temperature limit. Steady state limit of the GQFPE is shown to approach the well-known expression derived by CL in the high temperature and Markovian bath limit and also provides additional corrections due to quantum and non-Markovian effects of the bath.

  1. Generalized quantum Fokker-Planck equation for photoinduced nonequilibrium processes with positive definiteness condition.

    PubMed

    Jang, Seogjoo

    2016-06-07

    This work provides a detailed derivation of a generalized quantum Fokker-Planck equation (GQFPE) appropriate for photo-induced quantum dynamical processes. The path integral method pioneered by Caldeira and Leggett (CL) [Physica A 121, 587 (1983)] is extended by utilizing a nonequilibrium influence functional applicable to different baths for the ground and the excited electronic states. Both nonequilibrium and non-Markovian effects are accounted for consistently by expanding the paths in the exponents of the influence functional up to the second order with respect to time. This procedure results in approximations involving only single time integrations for the exponents of the influence functional but with additional time dependent boundary terms that have been ignored in previous works. The boundary terms complicate the derivation of a time evolution equation but do not affect position dependent physical observables or the dynamics in the steady state limit. For an effective density operator with the boundary terms factored out, a time evolution equation is derived, through short time expansion of the effective action and Gaussian integration in analytically continued complex domain of space. This leads to a compact form of the GQFPE with time dependent kernels and additional terms, which renders the resulting equation to be in the Dekker form [Phys. Rep. 80, 1 (1981)]. Major terms of the equation are analyzed for the case of Ohmic spectral density with Drude cutoff, which shows that the new GQFPE satisfies the positive definiteness condition in medium to high temperature limit. Steady state limit of the GQFPE is shown to approach the well-known expression derived by CL in the high temperature and Markovian bath limit and also provides additional corrections due to quantum and non-Markovian effects of the bath.

  2. Approach to equilibrium of a quantum system and generalization of the Montroll-Shuler equation for vibrational relaxation of a molecular oscillator

    NASA Astrophysics Data System (ADS)

    Kenkre, V. M.; Chase, M.

    2017-08-01

    The approach to equilibrium of a quantum mechanical system in interaction with a bath is studied from a practical as well as a conceptual point of view. Explicit memory functions are derived for given models of bath couplings. If the system is a harmonic oscillator representing a molecule in interaction with a reservoir, the generalized master equation derived becomes an extension into the coherent domain of the well-known Montroll-Shuler equation for vibrational relaxation and unimolecular dissociation. A generalization of the Bethe-Teller result regarding energy relaxation is found for short times. The theory has obvious applications to relaxation dynamics at ultra-short times as in observations on the femtosecond time scale and to the investigation of quantum coherence at those short times. While vibrational relaxation in chemical physics is a primary target of the study, another system of interest in condensed matter physics, an electron or hole in a lattice subjected to a strong DC electric field that gives rise to well-known Wannier-Stark ladders, is naturally addressed with the theory. Specific system-bath interactions are explored to obtain explicit details of the dynamics. General phenomenological descriptions of the reservoir are considered rather than specific microscopic realizations.

  3. Applications of the Fokker-Planck equation in circuit quantum electrodynamics

    NASA Astrophysics Data System (ADS)

    Elliott, Matthew; Ginossar, Eran

    2016-10-01

    We study exact solutions of the steady-state behavior of several nonlinear open quantum systems which can be applied to the field of circuit quantum electrodynamics. Using Fokker-Planck equations in the generalized P representation, we investigate the analytical solutions of two fundamental models. First, we solve for the steady-state response of a linear cavity that is coupled to an approximate transmon qubit and use this solution to study both the weak and strong driving regimes, using analytical expressions for the moments of both cavity and transmon fields, along with the Husimi Q function for the transmon. Second, we revist exact solutions of a quantum Duffing oscillator, which is driven both coherently and parametrically while also experiencing decoherence by the loss of single photons and pairs of photons. We use this solution to discuss both stabilization of Schrödinger cat states and the generation of squeezed states in parametric amplifiers, in addition to studying the Q functions of the different phases of the quantum system. The field of superconducting circuits, with its strong nonlinearities and couplings, has provided access to parameter regimes in which returning to these exact quantum optics methods can provide valuable insights.

  4. Nonlinear quantum-mechanical system associated with Sine-Gordon equation in (1 + 2) dimensions

    SciTech Connect

    Zarmi, Yair

    2014-10-15

    Despite the fact that it is not integrable, the (1 + 2)-dimensional Sine-Gordon equation has N-soliton solutions, whose velocities are lower than the speed of light (c = 1), for all N ≥ 1. Based on these solutions, a quantum-mechanical system is constructed over a Fock space of particles. The coordinate of each particle is an angle around the unit circle. U, a nonlinear functional of the particle number-operators, which obeys the Sine-Gordon equation in (1 + 2) dimensions, is constructed. Its eigenvalues on N-particle states in the Fock space are the slower-than-light, N-soliton solutions of the equation. A projection operator (a nonlinear functional of U), which vanishes on the single-particle subspace, is a mass-density generator. Its eigenvalues on multi-particle states play the role of the mass density of structures that emulate free, spatially extended, relativistic particles. The simplicity of the quantum-mechanical system allows for the incorporation of perturbations with particle interactions, which have the capacity to “annihilate” and “create” solitons – an effect that does not have an analog in perturbed classical nonlinear evolution equations.

  5. Reduced Dirac equation and Lamb shift as off-mass-shell effect in quantum electrodynamics

    NASA Astrophysics Data System (ADS)

    Ni, Guang-Jiong; Xu, Jian-Jun; Lou, Sen-Yue

    2011-02-01

    Based on the accurate experimental data of energy-level differences in hydrogen-like atoms, especially the 1S—2S transitions of hydrogen and deuterium, the necessity of introducing a reduced Dirac equation with reduced mass as the substitution of original electron mass is stressed. Based on new cognition about the essence of special relativity, we provide a reasonable argument for the reduced Dirac equation to have two symmetries, the invariance under the (newly defined) space-time inversion and that under the pure space inversion, in a noninertial frame. By using the reduced Dirac equation and within the framework of quantum electrodynamics in covariant form, the Lamb shift can be evaluated (at one-loop level) as the radiative correction on a bound electron staying in an off-mass-shell state—-a new approach eliminating the infrared divergence. Hence the whole calculation, though with limited accuracy, is simplified, getting rid of all divergences and free of ambiguity.

  6. Orbital HP-Clouds for Solving Schr?dinger Equation inQuantum Mechanics

    SciTech Connect

    Chen, J; Hu, W; Puso, M

    2006-10-19

    Solving Schroedinger equation in quantum mechanics presents a challenging task in numerical methods due to the high order behavior and high dimension characteristics in the wave functions, in addition to the highly coupled nature between wave functions. This work introduces orbital and polynomial enrichment functions to the partition of unity for solution of Schroedinger equation under the framework of HP-Clouds. An intrinsic enrichment of orbital function and extrinsic enrichment of monomial functions are proposed. Due to the employment of higher order basis functions, a higher order stabilized conforming nodal integration is developed. The proposed methods are implemented using the density functional theory for solution of Schroedinger equation. Analysis of several single and multi-electron/nucleus structures demonstrates the effectiveness of the proposed method.

  7. Einstein equation from covariant loop quantum gravity in semiclassical continuum limit

    NASA Astrophysics Data System (ADS)

    Han, Muxin

    2017-07-01

    In this paper we explain how four-dimensional general relativity and, in particular, the Einstein equation, emerge from the spin-foam amplitude in loop quantum gravity. We propose a new limit that couples both the semiclassical limit and continuum limit of spin-foam amplitudes. The continuum Einstein equation emerges in this limit. Solutions of the Einstein equation can be approached by dominant configurations in spin-foam amplitudes. A running scale is naturally associated to the sequence of refined triangulations. The continuum limit corresponds to the infrared limit of the running scale. An important ingredient in the derivation is a regularization for the sum over spins, which is necessary for the semiclassical continuum limit. We also explain in this paper the role played by the so-called flatness in spin-foam formulation, and how to take advantage of it.

  8. Logical inference approach to relativistic quantum mechanics: Derivation of the Klein–Gordon equation

    SciTech Connect

    Donker, H.C.; Katsnelson, M.I.; De Raedt, H.; Michielsen, K.

    2016-09-15

    The logical inference approach to quantum theory, proposed earlier De Raedt et al. (2014), is considered in a relativistic setting. It is shown that the Klein–Gordon equation for a massive, charged, and spinless particle derives from the combination of the requirements that the space–time data collected by probing the particle is obtained from the most robust experiment and that on average, the classical relativistic equation of motion of a particle holds. - Highlights: • Logical inference applied to relativistic, massive, charged, and spinless particle experiments leads to the Klein–Gordon equation. • The relativistic Hamilton–Jacobi is scrutinized by employing a field description for the four-velocity. • Logical inference allows analysis of experiments with uncertainty in detection events and experimental conditions.

  9. A new functional flow equation for Einstein-Cartan quantum gravity

    NASA Astrophysics Data System (ADS)

    Harst, U.; Reuter, M.

    2015-03-01

    We construct a special-purpose functional flow equation which facilitates non-perturbative renormalization group (RG) studies on theory spaces involving a large number of independent field components that are prohibitively complicated using standard methods. Its main motivation are quantum gravity theories in which the gravitational degrees of freedom are carried by a complex system of tensor fields, a prime example being Einstein-Cartan theory, possibly coupled to matter. We describe a sequence of approximation steps leading from the functional RG equation of the Effective Average Action to the new flow equation which, as a consequence, is no longer fully exact on the untruncated theory space. However, it is by far more "user friendly" when it comes to projecting the abstract equation on a concrete (truncated) theory space and computing explicit beta-functions. The necessary amount of (tensor) algebra reduces drastically, and the usually very hard problem of diagonalizing the pertinent Hessian operator is sidestepped completely. In this paper we demonstrate the reliability of the simplified equation by applying it to a truncation of the Einstein-Cartan theory space. It is parametrized by a scale dependent Holst action, depending on a O(4) spin-connection and the tetrad as the independent field variables. We compute the resulting RG flow, focusing in particular on the running of the Immirzi parameter, and compare it to the results of an earlier computation where the exact equation had been applied to the same truncation. We find consistency between the two approaches and provide further evidence for the conjectured non-perturbative renormalizability (asymptotic safety) of quantum Einstein-Cartan gravity. We also investigate a duality symmetry relating small and large values of the Immirzi parameter (γ → 1 / γ) which is displayed by the beta-functions in the absence of a cosmological constant.

  10. Time-evolution of quantum systems via a complex nonlinear Riccati equation. I. Conservative systems with time-independent Hamiltonian

    SciTech Connect

    Cruz, Hans; Schuch, Dieter; Castaños, Octavio; Rosas-Ortiz, Oscar

    2015-09-15

    The sensitivity of the evolution of quantum uncertainties to the choice of the initial conditions is shown via a complex nonlinear Riccati equation leading to a reformulation of quantum dynamics. This sensitivity is demonstrated for systems with exact analytic solutions with the form of Gaussian wave packets. In particular, one-dimensional conservative systems with at most quadratic Hamiltonians are studied.

  11. Wave front-ray synthesis for solving the multidimensional quantum Hamilton-Jacobi equation.

    PubMed

    Wyatt, Robert E; Chou, Chia-Chun

    2011-08-21

    A Cauchy initial-value approach to the complex-valued quantum Hamilton-Jacobi equation (QHJE) is investigated for multidimensional systems. In this approach, ray segments foliate configuration space which is laminated by surfaces of constant action. The QHJE incorporates all quantum effects through a term involving the divergence of the quantum momentum function (QMF). The divergence term may be expressed as a sum of two terms, one involving displacement along the ray and the other incorporating the local curvature of the action surface. It is shown that curvature of the wave front may be computed from coefficients of the first and second fundamental forms from differential geometry that are associated with the surface. Using the expression for the divergence, the QHJE becomes a Riccati-type ordinary differential equation (ODE) for the complex-valued QMF, which is parametrized by the arc length along the ray. In order to integrate over possible singularities in the QMF, a stable and accurate Möbius propagator is introduced. This method is then used to evolve rays and wave fronts for four systems in two and three dimensions. From the QMF along each ray, the wave function can be easily computed. Computational difficulties that may arise are described and some ways to circumvent them are presented. © 2011 American Institute of Physics

  12. Wave front-ray synthesis for solving the multidimensional quantum Hamilton-Jacobi equation

    SciTech Connect

    Wyatt, Robert E.; Chou, Chia-Chun

    2011-08-21

    A Cauchy initial-value approach to the complex-valued quantum Hamilton-Jacobi equation (QHJE) is investigated for multidimensional systems. In this approach, ray segments foliate configuration space which is laminated by surfaces of constant action. The QHJE incorporates all quantum effects through a term involving the divergence of the quantum momentum function (QMF). The divergence term may be expressed as a sum of two terms, one involving displacement along the ray and the other incorporating the local curvature of the action surface. It is shown that curvature of the wave front may be computed from coefficients of the first and second fundamental forms from differential geometry that are associated with the surface. Using the expression for the divergence, the QHJE becomes a Riccati-type ordinary differential equation (ODE) for the complex-valued QMF, which is parametrized by the arc length along the ray. In order to integrate over possible singularities in the QMF, a stable and accurate Moebius propagator is introduced. This method is then used to evolve rays and wave fronts for four systems in two and three dimensions. From the QMF along each ray, the wave function can be easily computed. Computational difficulties that may arise are described and some ways to circumvent them are presented.

  13. Effective classical Liouville-like evolution equation for the quantum phase-space dynamics

    NASA Astrophysics Data System (ADS)

    Morandi, O.

    2010-09-01

    A model for the evolution of a quantum particle in the phase plane is derived. The quasi-distribution function is decomposed into a suitable over-complete basis of coherent states. In this approach, a coarse grain length scale is introduced by using the spread of the coherent states. The obtained evolution system is completely equivalent to the Wigner formulation of the quantum mechanics. It shows some analogy with the von Neumann approach and the particle in the cell method in classical plasma physics. Differing from the usual formulation of the quantum phase space, given in terms of infinite-order partial differential equations, in this model, the evolution equations of the second differential order are expressed by a hierarchy of coupled functions (the first term being the Husimi function). The resulting formulation reveals itself to be particularly close to the classical description of the particles motion. This formal analogy is useful to gain new physical insights and to profit from numerical methods developed for classical systems.

  14. Comparison of basis function and iteration solutions to the Fredholm integral equation of the first kind. Master's thesis

    SciTech Connect

    Carter, M.F.

    1989-03-01

    The purpose of this thesis is to compare methods for solving the Fredholm integral equation of the first kind. The Fredholm equation has several practical applications including geology, superconductivity, and aerodynamics. Of specific interest is its application to determining radiation spectra using data from underground nuclear-effects simulations. The two basic solution methods studied were the basis function and the iteration methods. The basis function method is a representation of the unfolded spectrum by a series of Planckian or cubic spline functions. The iteration method scales the unfolded spectrum so that its weighted integral over a given interval matches that of the actual spectrum. Both basis function methods produced excellent results when the actual spectrum was a sum of its basis functions. The cubic spline method produced unfolded spectra which were good approximations for discontinuous actual spectra. However, there was a significant dropoff of the spectrum for the cubic spline for higher energies. The iteration method produced accurate approximations for actual spectra that were both basis function and discontinuous spectra. There were two problems with this method: the unfolded spectra were discontinuous at the discontinuities of the weighting function and noisy data sometimes produced large discontinuities in the unfolded spectra.

  15. Production of a sterile species: Quantum kinetics

    SciTech Connect

    Ho, Chiu Man; Boyanovsky, D.; Ho, C.M.

    2007-04-23

    Production of a sterile species is studied within an effective model of active-sterile neutrino mixing in a medium in thermal equilibrium. The quantum kinetic equations for the distribution functions and coherences are obtained from two independent methods: the effective action and the quantum master equation. The decoherence time scale for active-sterile oscillations is tau(dec)=2/Gamma(aa), but the evolution of the distribution functions is determined by the two different time scales associated with the damping rates of the quasiparticle modes in the medium: Gamma(1)=Gamma(aa)cos^2theta(m); Gamma(2)=Gamma(aa)sin^2theta(m) where Gamma(aa) is the interaction rate of the active species in the absence of mixing and theta(m) the mixing angle in the medium. These two time scales are widely different away from Mikheyev-Smirnov-Wolfenstein resonances and preclude the kinetic description of active-sterile production in terms of a simple rate equation. We give the complete set of quantum kinetic equations for the active and sterile populations and coherences and discuss in detail the various approximations. A generalization of the active-sterile transition probability in a medium is provided via the quantum master equation. We derive explicitly the usual quantum kinetic equations in terms of the"polarization vector" and show their equivalence to those obtained from the quantum master equation and effective action.

  16. Time-dependent quantum transport: an efficient method based on Liouville-von-Neumann equation for single-electron density matrix.

    PubMed

    Xie, Hang; Jiang, Feng; Tian, Heng; Zheng, Xiao; Kwok, Yanho; Chen, Shuguang; Yam, ChiYung; Yan, YiJing; Chen, Guanhua

    2012-07-28

    Basing on our hierarchical equations of motion for time-dependent quantum transport [X. Zheng, G. H. Chen, Y. Mo, S. K. Koo, H. Tian, C. Y. Yam, and Y. J. Yan, J. Chem. Phys. 133, 114101 (2010)], we develop an efficient and accurate numerical algorithm to solve the Liouville-von-Neumann equation. We solve the real-time evolution of the reduced single-electron density matrix at the tight-binding level. Calculations are carried out to simulate the transient current through a linear chain of atoms, with each represented by a single orbital. The self-energy matrix is expanded in terms of multiple Lorentzian functions, and the Fermi distribution function is evaluated via the Padè spectrum decomposition. This Lorentzian-Padè decomposition scheme is employed to simulate the transient current. With sufficient Lorentzian functions used to fit the self-energy matrices, we show that the lead spectral function and the dynamics response can be treated accurately. Compared to the conventional master equation approaches, our method is much more efficient as the computational time scales cubically with the system size and linearly with the simulation time. As a result, the simulations of the transient currents through systems containing up to one hundred of atoms have been carried out. As density functional theory is also an effective one-particle theory, the Lorentzian-Padè decomposition scheme developed here can be generalized for first-principles simulation of realistic systems.

  17. Time-dependent quantum transport: An efficient method based on Liouville-von-Neumann equation for single-electron density matrix

    NASA Astrophysics Data System (ADS)

    Xie, Hang; Jiang, Feng; Tian, Heng; Zheng, Xiao; Kwok, Yanho; Chen, Shuguang; Yam, ChiYung; Yan, YiJing; Chen, Guanhua

    2012-07-01

    Basing on our hierarchical equations of motion for time-dependent quantum transport [X. Zheng, G. H. Chen, Y. Mo, S. K. Koo, H. Tian, C. Y. Yam, and Y. J. Yan, J. Chem. Phys. 133, 114101 (2010), 10.1063/1.3475566], we develop an efficient and accurate numerical algorithm to solve the Liouville-von-Neumann equation. We solve the real-time evolution of the reduced single-electron density matrix at the tight-binding level. Calculations are carried out to simulate the transient current through a linear chain of atoms, with each represented by a single orbital. The self-energy matrix is expanded in terms of multiple Lorentzian functions, and the Fermi distribution function is evaluated via the Padè spectrum decomposition. This Lorentzian-Padè decomposition scheme is employed to simulate the transient current. With sufficient Lorentzian functions used to fit the self-energy matrices, we show that the lead spectral function and the dynamics response can be treated accurately. Compared to the conventional master equation approaches, our method is much more efficient as the computational time scales cubically with the system size and linearly with the simulation time. As a result, the simulations of the transient currents through systems containing up to one hundred of atoms have been carried out. As density functional theory is also an effective one-particle theory, the Lorentzian-Padè decomposition scheme developed here can be generalized for first-principles simulation of realistic systems.

  18. Non-relativistic Limit of Dirac Equations in Gravitational Field and Quantum Effects of Gravity

    NASA Astrophysics Data System (ADS)

    Wu, Ning

    2006-03-01

    Based on unified theory of electromagnetic interactions and gravitational interactions, the non-relativistic limit of the equation of motion of a charged Dirac particle in gravitational field is studied. From the Schrödinger equation obtained from this non-relativistic limit, we can see that the classical Newtonian gravitational potential appears as a part of the potential in the Schrödinger equation, which can explain the gravitational phase effects found in COW experiments. And because of this Newtonian gravitational potential, a quantum particle in the earth's gravitational field may form a gravitationally bound quantized state, which has already been detected in experiments. Three different kinds of phase effects related to gravitational interactions are studied in this paper, and these phase effects should be observable in some astrophysical processes. Besides, there exists direct coupling between gravitomagnetic field and quantum spin, and radiation caused by this coupling can be used to directly determine the gravitomagnetic field on the surface of a star.

  19. Open Quantum Dynamics Calculations with the Hierarchy Equations of Motion on Parallel Computers.

    PubMed

    Strümpfer, Johan; Schulten, Klaus

    2012-08-14

    Calculating the evolution of an open quantum system, i.e., a system in contact with a thermal environment, has presented a theoretical and computational challenge for many years. With the advent of supercomputers containing large amounts of memory and many processors, the computational challenge posed by the previously intractable theoretical models can now be addressed. The hierarchy equations of motion present one such model and offer a powerful method that remained under-utilized so far due to its considerable computational expense. By exploiting concurrent processing on parallel computers the hierarchy equations of motion can be applied to biological-scale systems. Herein we introduce the quantum dynamics software PHI, that solves the hierarchical equations of motion. We describe the integrator employed by PHI and demonstrate PHI's scaling and efficiency running on large parallel computers by applying the software to the calculation of inter-complex excitation transfer between the light harvesting complexes 1 and 2 of purple photosynthetic bacteria, a 50 pigment system.

  20. Numerical solution of the quantum Lenard-Balescu equation for non-degenerate plasmas

    NASA Astrophysics Data System (ADS)

    Graziani, Frank; Scullard, Christian; Belt, Andrew; Fennell, Susan; Jankovic, Marija; Ng, Nathan; Serna, Susana

    2016-10-01

    For weakly-coupled plasmas, time-dependent non-equilibrium effects are usually studied by numerically solving the Landau equation in Fokker-Planck form. This system requires an input Coulomb logarithm, which adds a level of ambiguity to the calculation that can only be remedied by considering a more sophisticated collision operator. We have recently developed a spectral method for numerically solving the quantum Lenard-Balescu equation, which includes the effects of both quantum diffraction and dynamic screening, eliminating the divergences that require an input Coulomb logarithm. Our method allows a fast and accurate integration over the dielectric function for general non-equilibrium distributions. I will present calculations on various systems, including one- and two-component plasmas, and comparisons with the Landau equation. I will also discuss future prospects for the method. This work was performed un- der the auspices of the U.S. Department of Energy at the Lawrence Livermore National Laboratory under Contract No. DE-AC52-07NA27344.

  1. Quantum Cascade Laser Master-Oscillator Power-Amplifier with 1.5-W Output Power at 300 K

    DTIC Science & Technology

    2011-05-25

    Menzel , Laurent Diehl, Christian Pflugl, Anish Goyal, Christine Wang, Antomo Sanchez, George Turner, and Federico Capasso MIT Lincoln Laboratory...cascade laser master-oscillator power- amplifier with 1.5-W output power at 300 Kt Stefan Menzel ,’ Laurent Diehl,’,2 Christian Plliigl,’,2 Anish

  2. A simple model of quantum trajectories

    NASA Astrophysics Data System (ADS)

    Brun, Todd A.

    2002-07-01

    Quantum trajectory theory, developed largely in the quantum optics community to describe open quantum systems subjected to continuous monitoring, has applications in many areas of quantum physics. I present a simple model, using two-level quantum systems (q-bits), to illustrate the essential physics of quantum trajectories and how different monitoring schemes correspond to different "unravelings" of a mixed state master equation. I also comment briefly on the relationship of the theory to the consistent histories formalism and to spontaneous collapse models.

  3. Linear stochastic Schrödinger equations in terms of quantum Bernoulli noises

    NASA Astrophysics Data System (ADS)

    Chen, Jinshu; Wang, Caishi

    2017-05-01

    Quantum Bernoulli noises (QBN) are the family of annihilation and creation operators acting on Bernoulli functionals, which satisfy a canonical anti-commutation relation. In this paper, we study linear stochastic Schrödinger equations (LSSEs) associated with QBN in the space of square integrable complex-valued Bernoulli functionals. We first rigorously prove a formula concerning the number operator N on Bernoulli functionals. And then, by using this formula as well as Mora and Rebolledo's results on a general LSSE [C. M. Mora and R. Rebolledo, Infinite. Dimens. Anal. Quantum Probab. Relat. Top. 10, 237-259 (2007)], we obtain an easily checking condition for a LSSE associated with QBN to have a unique Nr-strong solution of mean square norm conservation for given r ≥0 . Finally, as an application of this condition, we examine a special class of LSSEs associated with QBN and some further results are proven.

  4. 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.

  5. A device adaptive inflow boundary condition for Wigner equations of quantum transport

    SciTech Connect

    Jiang, Haiyan; Lu, Tiao; Cai, Wei

    2014-02-01

    In this paper, an improved inflow boundary condition is proposed for Wigner equations in simulating a resonant tunneling diode (RTD), which takes into consideration the band structure of the device. The original Frensley inflow boundary condition prescribes the Wigner distribution function at the device boundary to be the semi-classical Fermi–Dirac distribution for free electrons in the device contacts without considering the effect of the quantum interaction inside the quantum device. The proposed device adaptive inflow boundary condition includes this effect by assigning the Wigner distribution to the value obtained from the Wigner transform of wave functions inside the device at zero external bias voltage, thus including the dominant effect on the electron distribution in the contacts due to the device internal band energy profile. Numerical results on computing the electron density inside the RTD under various incident waves and non-zero bias conditions show much improvement by the new boundary condition over the traditional Frensley inflow boundary condition.

  6. Model dynamics for quantum computing

    NASA Astrophysics Data System (ADS)

    Tabakin, Frank

    2017-08-01

    A model master equation suitable for quantum computing dynamics is presented. In an ideal quantum computer (QC), a system of qubits evolves in time unitarily and, by virtue of their entanglement, interfere quantum mechanically to solve otherwise intractable problems. In the real situation, a QC is subject to decoherence and attenuation effects due to interaction with an environment and with possible short-term random disturbances and gate deficiencies. The stability of a QC under such attacks is a key issue for the development of realistic devices. We assume that the influence of the environment can be incorporated by a master equation that includes unitary evolution with gates, supplemented by a Lindblad term. Lindblad operators of various types are explored; namely, steady, pulsed, gate friction, and measurement operators. In the master equation, we use the Lindblad term to describe short time intrusions by random Lindblad pulses. The phenomenological master equation is then extended to include a nonlinear Beretta term that describes the evolution of a closed system with increasing entropy. An external Bath environment is stipulated by a fixed temperature in two different ways. Here we explore the case of a simple one-qubit system in preparation for generalization to multi-qubit, qutrit and hybrid qubit-qutrit systems. This model master equation can be used to test the stability of memory and the efficacy of quantum gates. The properties of such hybrid master equations are explored, with emphasis on the role of thermal equilibrium and entropy constraints. Several significant properties of time-dependent qubit evolution are revealed by this simple study.

  7. Scattering problems in the fractional quantum mechanics governed by the 2D space-fractional Schrödinger equation

    SciTech Connect

    Dong, Jianping

    2014-03-15

    The 2D space-fractional Schrödinger equation in the time-independent and time-dependent cases for the scattering problems in the fractional quantum mechanics is studied. We define the Green's functions for the two cases and give the mathematical expression of them in infinite series form and in terms of some special functions. The asymptotic formulas of the Green's functions are also given, and applied to get the approximate wave functions for the fractional quantum scattering problems. These results contain those in the standard (integer) quantum mechanics as special cases, and can be applied to study the complex quantum systems.

  8. Scattering problems in the fractional quantum mechanics governed by the 2D space-fractional Schrödinger equation

    SciTech Connect

    Dong, Jianping

    2014-03-15

    The 2D space-fractional Schrödinger equation in the time-independent and time-dependent cases for the scattering problems in the fractional quantum mechanics is studied. We define the Green's functions for the two cases and give the mathematical expression of them in infinite series form and in terms of some special functions. The asymptotic formulas of the Green's functions are also given, and applied to get the approximate wave functions for the fractional quantum scattering problems. These results contain those in the standard (integer) quantum mechanics as special cases, and can be applied to study the complex quantum systems.

  9. Theoretical study on electromagnetically induced transparency in molecular aggregate models using quantum Liouville equation method

    SciTech Connect

    Minami, Takuya; Nakano, Masayoshi

    2015-01-22

    Electromagnetically induced transparency (EIT), which is known as an efficient control method of optical absorption property, is investigated using the polarizability spectra and population dynamics obtained by solving the quantum Liouville equation. In order to clarify the intermolecular interaction effect on EIT, we examine several molecular aggregate models composed of three-state monomers with the dipole-dipole coupling. On the basis of the present results, we discuss the applicability of EIT in molecular aggregate systems to a new type of optical switch.

  10. Dirac Equation and Quantum Relativistic Effects in a Single Trapped Ion

    SciTech Connect

    Lamata, L.; Leon, J.; Schaetz, T.; Solano, E.

    2007-06-22

    We present a method of simulating the Dirac equation in 3+1 dimensions for a free spin-1/2 particle in a single trapped ion. The Dirac bispinor is represented by four ionic internal states, and position and momentum of the Dirac particle are associated with the respective ionic variables. We show also how to simulate the simplified 1+1 case, requiring the manipulation of only two internal levels and one motional degree of freedom. Moreover, we study relevant quantum-relativistic effects, like the Zitterbewegung and Klein's paradox, the transition from massless to massive fermions, and the relativistic and nonrelativistic limits, via the tuning of controllable experimental parameters.

  11. Time-dependent treatment of scattering. II - Novel integral equation approach to quantum wave packets

    NASA Technical Reports Server (NTRS)

    Sharafeddin, Omar A.; Judson, Richard S.; Kouri, Donald J.; Hoffman, David K.

    1990-01-01

    The novel wave-packet propagation scheme presented is based on the time-dependent form of the Lippman-Schwinger integral equation and does not require extensive matrix inversions, thereby facilitating application to systems in which some degrees of freedom express the potential in a basis expansion. The matrix to be inverted is a function of the kinetic energy operator, and is accordingly diagonal in a Bessel function basis set. Transition amplitudes for various orbital angular momentum quantum numbers are obtainable via either Fourier transform of the amplitude density from the time to the energy domain, or the direct analysis of the scattered wave packet.

  12. The q-DEFORMED SCHRÖDINGER Equation of the Harmonic Oscillator on the Quantum Euclidean Space

    NASA Astrophysics Data System (ADS)

    Carow-Watamura, Ursula; Watamura, Satoshi

    We consider the q-deformed Schrödinger equation of the harmonic oscillator on the N-dimensional quantum Euclidean space. The creation and annihilation operators are found, which systematically produce all energy levels and eigenfunctions of the Schrödinger equation. In order to get the q series representation of the eigenfunction, we also give an alternative way to solve the Schrödinger equation which is based on the q analysis. We represent the Schrödinger equation by the q difference equation and solve it by using q polynomials and q exponential functions.

  13. Orbital free DFT versus single density equation: a perspective through quantum domain behavior of a classically chaotic system.

    PubMed

    Chakraborty, Debdutta; Kar, Susmita; Chattaraj, Pratim Kumar

    2015-12-21

    The orbital free density functional theory and the single density equation approach are formally equivalent. An orbital free density based quantum dynamical strategy is used to study the quantum-classical correspondence in both weakly and strongly coupled van der Pol and Duffing oscillators in the presence of an external electric field in one dimension. The resulting quantum hydrodynamic equations of motion are solved through an implicit Euler type real space method involving a moving weighted least square technique. The Lagrangian framework used here allows the numerical grid points to follow the wave packet trajectory. The associated classical equations of motion are solved using a sixth order Runge-Kutta method and the Ehrenfest dynamics is followed through the solution of the time dependent Schrodinger equation using a time dependent Fourier Grid Hamiltonian technique. Various diagnostics reveal a close parallelism between classical regular as well as chaotic dynamics and that obtained from the Bohmian mechanics.

  14. Complete rate equation modelling of quantum cascade lasers for the analysis of temperature effects

    NASA Astrophysics Data System (ADS)

    Saha, Sumit; Kumar, Jitendra

    2016-11-01

    The effect of temperature on the dynamics of a GaAs-based quantum cascade laser (QCL) is analysed using a complete rate equation model. The analytical expressions for the threshold current density and the output power are derived using the model and the thermal behaviour of these parameters is examined. A better conformity of the threshold current density with experiment at higher temperatures is achieved. The effect of temperature on the 3 dB optical bandwidth is further investigated using the same model. A comparative analysis of the model is performed with the recently reported rate equation models. It is observed that the 3 dB optical bandwidth falls more rapidly at higher operating temperatures that highlight the effects of leakage and backscattering processes present in the device.

  15. Partition-free approach to open quantum systems in harmonic environments: An exact stochastic Liouville equation

    NASA Astrophysics Data System (ADS)

    McCaul, G. M. G.; Lorenz, C. D.; Kantorovich, L.

    2017-03-01

    We present a partition-free approach to the evolution of density matrices for open quantum systems coupled to a harmonic environment. The influence functional formalism combined with a two-time Hubbard-Stratonovich transformation allows us to derive a set of exact differential equations for the reduced density matrix of an open system, termed the extended stochastic Liouville-von Neumann equation. Our approach generalizes previous work based on Caldeira-Leggett models and a partitioned initial density matrix. This provides a simple, yet exact, closed-form description for the evolution of open systems from equilibriated initial conditions. The applicability of this model and the potential for numerical implementations are also discussed.

  16. The quantum equations of state of plasma under the influence of a weak magnetic field

    SciTech Connect

    Hussein, N. A.; Eisa, D. A.; Eldin, M. G.

    2012-05-15

    The aim of this paper is to calculate the magnetic quantum equations of state of plasma, the calculation is based on the magnetic binary Slater sum in the case of low density. We consider only the thermal equilibrium plasma in the case of n{lambda}{sub ab}{sup 3} Much-Less-Than 1, where {lambda}{sub ab}{sup 2}=( Planck-Constant-Over-Two-Pi {sup 2}/m{sub ab}KT) is the thermal De Broglie wave length between two particles. The formulas contain the contributions of the magnetic field effects. Using these results we compute the magnetization and the magnetic susceptibility. Our equation of state is compared with others.

  17. A closed reduced description of the kinetics of phase transformation in a lattice system based on Glauber's master equation

    NASA Astrophysics Data System (ADS)

    Berim, Gersh O.; Ruckenstein, Eli

    2003-11-01

    A generalized kinetic Ising model is applied to the description of phase transformations in lattice systems. A procedure, based on the conjecture that the probability distribution function of the states of the system is similar to the equilibrium one, is used for closing the infinite chain of kinetic equations. The method is illustrated by treating as an example the one-dimensional Ising model. The predicted rate of phase transformation (RPT) demonstrates various time behaviors dependent upon the details of the interactions between spins and a heat bath. If the parameters W0 and W the reciprocals of which characterize, respectively, the time scales of growth (decay) and splitting (coagulation) of clusters have the same order of magnitude, then the RPT is constant during almost the entire transformation process. For the case W=0, which corresponds to the absence of splitting and coagulation of clusters, the phase transformation follows an exponential law in the final stage and is linear with respect to time during the initial one. It has a similar behavior for W0≫W≠0; however, the RPT in the final stage is much smaller in the last case than for W=0. In the absence of supersaturation, RPT decreases to zero as T→Tc, where Tc(=0 K) is the phase transition temperature for a one-dimensional model. The time-dependent size distribution of clusters is for all times exponential with respect to the cluster size. The average size of the cluster far from both equilibrium and initial state grows linearly in time. Both the above quantities behave in a manner similar to those obtained by Monte Carlo simulations for systems of higher dimension.

  18. Real-time and imaginary-time quantum hierarchal Fokker-Planck equations

    SciTech Connect

    Tanimura, Yoshitaka

    2015-04-14

    We consider a quantum mechanical system represented in phase space (referred to hereafter as “Wigner space”), coupled to a harmonic oscillator bath. We derive quantum hierarchal Fokker-Planck (QHFP) equations not only in real time but also in imaginary time, which represents an inverse temperature. This is an extension of a previous work, in which we studied a spin-boson system, to a Brownian system. It is shown that the QHFP in real time obtained from a correlated thermal equilibrium state of the total system possesses the same form as those obtained from a factorized initial state. A modified terminator for the hierarchal equations of motion is introduced to treat the non-Markovian case more efficiently. Using the imaginary-time QHFP, numerous thermodynamic quantities, including the free energy, entropy, internal energy, heat capacity, and susceptibility, can be evaluated for any potential. These equations allow us to treat non-Markovian, non-perturbative system-bath interactions at finite temperature. Through numerical integration of the real-time QHFP for a harmonic system, we obtain the equilibrium distributions, the auto-correlation function, and the first- and second-order response functions. These results are compared with analytically exact results for the same quantities. This provides a critical test of the formalism for a non-factorized thermal state and elucidates the roles of fluctuation, dissipation, non-Markovian effects, and system-bath coherence. Employing numerical solutions of the imaginary-time QHFP, we demonstrate the capability of this method to obtain thermodynamic quantities for any potential surface. It is shown that both types of QHFP equations can produce numerical results of any desired accuracy. The FORTRAN source codes that we developed, which allow for the treatment of Wigner space dynamics with any potential form (TanimuranFP15 and ImTanimuranFP15), are provided as the supplementary material.

  19. Real-time and imaginary-time quantum hierarchal Fokker-Planck equations.

    PubMed

    Tanimura, Yoshitaka

    2015-04-14

    We consider a quantum mechanical system represented in phase space (referred to hereafter as "Wigner space"), coupled to a harmonic oscillator bath. We derive quantum hierarchal Fokker-Planck (QHFP) equations not only in real time but also in imaginary time, which represents an inverse temperature. This is an extension of a previous work, in which we studied a spin-boson system, to a Brownian system. It is shown that the QHFP in real time obtained from a correlated thermal equilibrium state of the total system possesses the same form as those obtained from a factorized initial state. A modified terminator for the hierarchal equations of motion is introduced to treat the non-Markovian case more efficiently. Using the imaginary-time QHFP, numerous thermodynamic quantities, including the free energy, entropy, internal energy, heat capacity, and susceptibility, can be evaluated for any potential. These equations allow us to treat non-Markovian, non-perturbative system-bath interactions at finite temperature. Through numerical integration of the real-time QHFP for a harmonic system, we obtain the equilibrium distributions, the auto-correlation function, and the first- and second-order response functions. These results are compared with analytically exact results for the same quantities. This provides a critical test of the formalism for a non-factorized thermal state and elucidates the roles of fluctuation, dissipation, non-Markovian effects, and system-bath coherence. Employing numerical solutions of the imaginary-time QHFP, we demonstrate the capability of this method to obtain thermodynamic quantities for any potential surface. It is shown that both types of QHFP equations can produce numerical results of any desired accuracy. The FORTRAN source codes that we developed, which allow for the treatment of Wigner space dynamics with any potential form (TanimuranFP15 and ImTanimuranFP15), are provided as the supplementary material.

  20. Quantum transport equations for low-dimensional multiband electronic systems: I.

    PubMed

    Kupčić, I; Rukelj, Z; Barišić, S

    2013-04-10

    A systematic method of calculating the dynamical conductivity tensor in a general multiband electronic model with strong boson-mediated electron-electron interactions is described. The theory is based on the exact semiclassical expression for the coupling between valence electrons and electromagnetic fields and on the self-consistent Bethe-Salpeter equations for the electron-hole propagators. The general diagrammatic perturbation expressions for the intraband and interband single-particle conductivity are determined. The relations between the intraband Bethe-Salpeter equation, the quantum transport equation and the ordinary transport equation are briefly discussed within the memory-function approximation. The effects of the Lorentz dipole-dipole interactions on the dynamical conductivity of low-dimensional spα models are described in the same approximation. Such formalism proves useful in studies of different (pseudo)gapped states of quasi-one-dimensional systems with the metal-to-insulator phase transitions and can be easily extended to underdoped two-dimensional high-Tc superconductors.