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Sample records for quantum master equations

  1. Master Equations for Correlated Quantum Channels

    NASA Astrophysics Data System (ADS)

    Giovannetti, V.; Palma, G. M.

    2012-01-01

    We derive the general form of a master equation describing the reduced time evolution of a sequence of subsystems “propagating” in an environment which can be described as a sequence of subenvironments. The interaction between subsystems and subenvironments is described in terms of a collision model, with the irreversible dynamics of the subenvironments between collisions explicitly taken into account. In the weak coupling regime, we show that the collisional model produces a correlated Markovian evolution for the joint density matrix of the multipartite system. The associated Lindblad superoperator contains pairwise terms describing cross correlation between the different subsystems. Such a model can describe a broad range of physical situations, ranging from quantum channels with memory to photon propagation in concatenated quantum optical systems.

  2. 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.

  3. The Complexity of Relating Quantum Channels to Master Equations

    NASA Astrophysics Data System (ADS)

    Cubitt, Toby S.; Eisert, Jens; Wolf, Michael M.

    2012-03-01

    Completely positive, trace preserving (CPT) maps and Lindblad master equations are both widely used to describe the dynamics of open quantum systems. The connection between these two descriptions is a classic topic in mathematical physics. One direction was solved by the now famous result due to Lindblad, Kossakowski, Gorini and Sudarshan, who gave a complete characterisation of the master equations that generate completely positive semi-groups. However, the other direction has remained open: given a CPT map, is there a Lindblad master equation that generates it (and if so, can we find its form)? This is sometimes known as the Markovianity problem. Physically, it is asking how one can deduce underlying physical processes from experimental observations. We give a complexity theoretic answer to this problem: it is NP-hard. We also give an explicit algorithm that reduces the problem to integer semi-definite programming, a well-known NP problem. Together, these results imply that resolving the question of which CPT maps can be generated by master equations is tantamount to solving P = NP: any efficiently computable criterion for Markovianity would imply P = NP; whereas a proof that P = NP would imply that our algorithm already gives an efficiently computable criterion. Thus, unless P does equal NP, there cannot exist any simple criterion for determining when a CPT map has a master equation description. However, we also show that if the system dimension is fixed (relevant for current quantum process tomography experiments), then our algorithm scales efficiently in the required precision, allowing an underlying Lindblad master equation to be determined efficiently from even a single snapshot in this case. Our work also leads to similar complexity-theoretic answers to a related long-standing open problem in probability theory.

  4. Quantum Markovian master equation for scattering from surfaces

    SciTech Connect

    Li, Haifeng; Shao, Jiushu; Azuri, Asaf; Pollak, Eli Alicki, Robert

    2014-01-07

    We propose a semi-phenomenological Markovian Master equation for describing the quantum dynamics of atom-surface scattering. It embodies the Lindblad-like structure and can describe both damping and pumping of energy between the system and the bath. It preserves positivity and correctly accounts for the vanishing of the interaction of the particle with the surface when the particle is distant from the surface. As a numerical test, we apply it to a model of an Ar atom scattered from a LiF surface, allowing for interaction only in the vertical direction. At low temperatures, we find that the quantum mechanical average energy loss is smaller than the classical energy loss. The numerical results obtained from the space dependent friction master equation are compared with numerical simulations for a discretized bath, using the multi-configurational time dependent Hartree methodology. The agreement between the two simulations is quantitative.

  5. Fission rate and transient time with a quantum master equation

    SciTech Connect

    Sargsyan, V. V.; Palchikov, Yu. V.; Antonenko, N. V.; Kanokov, Z.; Adamian, G. G.

    2007-12-15

    The induced nuclear fission is considered a transport process over the fission barrier underlying dissipative forces. Using a quantum master equation for the reduced density matrix, the influence of microscopical diffusion coefficients on the total fission time and transient time is studied. The influence of transient effects on the probability of the first-chance fission is estimated. For different temperatures and friction coefficients, the quasistationary fission rate is compared with the analytical Kramers formula.

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

    NASA Astrophysics Data System (ADS)

    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), 10.1103/PhysRevA.71.020101] 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), 10.1103/PhysRevA.81.062120], 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.

  7. Decoherence and quantum-classical master equation dynamics

    NASA Astrophysics Data System (ADS)

    Grunwald, Robbie; Kapral, Raymond

    2007-03-01

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

  8. 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.

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

    PubMed

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

    2016-08-01

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

  10. Magnetic adatoms as memory bits: A quantum master equation analysis

    NASA Astrophysics Data System (ADS)

    Karlewski, Christian; Marthaler, Michael; Märkl, Tobias; Balashov, Timofey; Wulfhekel, Wulf; Schön, Gerd

    2015-06-01

    Due to underlying symmetries, the ground states of magnetic adatoms may be highly stable, which opens perspectives for application as single-atom memory. A specific example is a single holmium atom (with J =8 ) on a platinum (111) surface for which exceptionally long lifetimes were observed in recent scanning tunneling microscopy studies. For control and read-out, the atom must be coupled to electronic contacts. Hence the spin dynamics of the system is governed by a quantum master equation. Our analysis shows that, in general, it cannot be reduced to a classical master equation in the basis of the unperturbed crystal-field Hamiltonian. Rather, depending on parameters and control fields, "environment-induced superselection" principles choose the appropriate set of basis states, which in turn determines the specific relaxation channels and lifetimes. Our simulations suggest that in ideal situations the lifetimes should be even longer than observed in the experiment. We, therefore, investigate the influence of various perturbations. We also study the initialization process of the state of the Ho atom by applied voltage pulses and conclude that fast, high fidelity preparation, on a 100 -ns time scale, should be possible.

  11. 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.

  12. Convolutionless Non-Markovian master equations and quantum trajectories: Brownian motion

    SciTech Connect

    Strunz, Walter T.; Yu Ting

    2004-05-01

    Stochastic Schroedinger equations for quantum trajectories offer an alternative and sometimes superior approach to the study of open quantum system dynamics. Here we show that recently established convolutionless non-Markovian stochastic Schroedinger equations may serve as a powerful tool for the derivation of convolutionless master equations for non-Markovian open quantum systems. The most interesting example is quantum Brownian motion (QBM) of a harmonic oscillator coupled to a heat bath of oscillators, one of the most employed exactly soluble models of open system dynamics. We show explicitly how to establish the direct connection between the exact convolutionless master equation of QBM and the corresponding convolutionless exact stochastic Schroedinger equation.

  13. 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.

  14. 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.

  15. 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.

  16. Nonequilibrium quantum dynamics in the condensed phase via the generalized quantum master equation

    NASA Astrophysics Data System (ADS)

    Zhang, Ming-Liang; Ka, Being J.; Geva, Eitan

    2006-07-01

    The Nakajima-Zwanzig generalized quantum master equation provides a general, and formally exact, prescription for simulating the reduced dynamics of a quantum system coupled to a quantum bath. In this equation, the memory kernel accounts for the influence of the bath on the system's dynamics, and the inhomogeneous term accounts for initial system-bath correlations. In this paper, we propose a new approach for calculating the memory kernel and inhomogeneous term for arbitrary initial state and system-bath coupling. The memory kernel and inhomogeneous term are obtained by numerically solving a single inhomogeneous Volterra equation of the second kind for each. The new approach can accommodate a very wide range of projection operators, and requires projection-free two-time correlation functions as input. An application to the case of a two-state system with diagonal coupling to an arbitrary bath is described in detail. Finally, the utility and self-consistency of the formalism are demonstrated by an explicit calculation on a spin-boson model.

  17. 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.

  18. 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.

  19. 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.

  20. 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.

  1. 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.

  2. 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.

  3. Improved master equation approach to quantum transport: From Born to self-consistent Born approximation

    SciTech Connect

    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.

  4. 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.

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

    PubMed

    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. PMID:25770526

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

    NASA Astrophysics Data System (ADS)

    Tscherbul, Timur V.; Brumer, Paul

    2015-03-01

    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.

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

    NASA Astrophysics Data System (ADS)

    Yan, Yun-An; Zhou, Yun

    2015-08-01

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

  8. On the accuracy of the Padé-resummed master equation approach to dissipative quantum dynamics

    NASA Astrophysics Data System (ADS)

    Chen, Hsing-Ta; Berkelbach, Timothy C.; Reichman, David R.

    2016-04-01

    Well-defined criteria are proposed for assessing the accuracy of quantum master equations whose memory functions are approximated by Padé resummation of the first two moments in the electronic coupling. These criteria partition the parameter space into distinct levels of expected accuracy, ranging from quantitatively accurate regimes to regions of parameter space where the approach is not expected to be applicable. Extensive comparison of Padé-resummed master equations with numerically exact results in the context of the spin-boson model demonstrates that the proposed criteria correctly demarcate the regions of parameter space where the Padé approximation is reliable. The applicability analysis we present is not confined to the specifics of the Hamiltonian under consideration and should provide guidelines for other classes of resummation techniques.

  9. On the accuracy of the Padé-resummed master equation approach to dissipative quantum dynamics.

    PubMed

    Chen, Hsing-Ta; Berkelbach, Timothy C; Reichman, David R

    2016-04-21

    Well-defined criteria are proposed for assessing the accuracy of quantum master equations whose memory functions are approximated by Padé resummation of the first two moments in the electronic coupling. These criteria partition the parameter space into distinct levels of expected accuracy, ranging from quantitatively accurate regimes to regions of parameter space where the approach is not expected to be applicable. Extensive comparison of Padé-resummed master equations with numerically exact results in the context of the spin-boson model demonstrates that the proposed criteria correctly demarcate the regions of parameter space where the Padé approximation is reliable. The applicability analysis we present is not confined to the specifics of the Hamiltonian under consideration and should provide guidelines for other classes of resummation techniques. PMID:27389208

  10. Density-matrix operatorial solution of the non-Markovian master equation for quantum Brownian motion

    SciTech Connect

    Intravaia, F.; Maniscalco, S.; Messina, A.

    2003-04-01

    An original method to exactly solve the non-Markovian master equation describing the interaction of a single harmonic oscillator with a quantum environment in the weak-coupling limit is reported. By using a superoperatorial approach, we succeed in deriving the operatorial solution for the density matrix of the system. Our method is independent of the physical properties of the environment. We show the usefulness of our solution deriving explicit expressions for the dissipative time evolution of some observables of physical interest for the system, such as, for example, its mean energy.

  11. 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.

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

    SciTech Connect

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

    2013-12-14

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

  13. A semiclassical generalized quantum master equation for an arbitrary system-bath coupling

    NASA Astrophysics Data System (ADS)

    Shi, Qiang; Geva, Eitan

    2004-06-01

    The Nakajima-Zwanzig generalized quantum master equation (GQME) provides a general, and formally exact, prescription for simulating the reduced dynamics of a quantum system coupled to a, possibly anharmonic, quantum bath. In this equation, a memory kernel superoperator accounts for the influence of the bath on the dynamics of the system. In a previous paper [Q. Shi and E. Geva, J. Chem. Phys. 119, 12045 (2003)] we proposed a new approach to calculating the memory kernel, in the case of arbitrary system-bath coupling. Within this approach, the memory kernel is obtained by solving a set of two integral equations, which requires a new type of two-time system-dependent bath correlation functions as input. In the present paper, we consider the application of the linearized semiclassical (LSC) approximation for calculating those correlation functions, and subsequently the memory kernel. The new approach is tested on a benchmark spin-boson model. Application of the LSC approximation for calculating the relatively short-lived memory kernel, followed by a numerically exact solution of the GQME, is found to provide an accurate description of the relaxation dynamics. The success of the proposed LSC-GQME methodology is contrasted with the failure of both the direct application of the LSC approximation and the weak coupling treatment to provide an accurate description of the dynamics, for the same model, except at very short times. The feasibility of the new methodology to anharmonic systems is also demonstrated in the case of a two level system coupled to a chain of Lennard-Jones atoms.

  14. 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.

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

    PubMed

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

    2016-05-14

    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. PMID:27179469

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

    PubMed

    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)]. 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. PMID:25375535

  17. 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.

  18. 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.

  19. Out-of-equilibrium open quantum systems: A comparison of approximate quantum master equation approaches with exact results

    NASA Astrophysics Data System (ADS)

    Purkayastha, Archak; Dhar, Abhishek; Kulkarni, Manas

    2016-06-01

    We present the Born-Markov approximated Redfield quantum master equation (RQME) description for an open system of noninteracting particles (bosons or fermions) on an arbitrary lattice of N sites in any dimension and weakly connected to multiple reservoirs at different temperatures and chemical potentials. The RQME can be reduced to the Lindblad equation, of various forms, by making further approximations. By studying the N =2 case, we show that RQME gives results which agree with exact analytical results for steady-state properties and with exact numerics for time-dependent properties over a wide range of parameters. In comparison, the Lindblad equations have a limited domain of validity in nonequilibrium. We conclude that it is indeed justified to use microscopically derived full RQME to go beyond the limitations of Lindblad equations in out-of-equilibrium systems. We also derive closed-form analytical results for out-of-equilibrium time dynamics of two-point correlation functions. These results explicitly show the approach to steady state and thermalization. These results are experimentally relevant for cold atoms, cavity QED, and far-from-equilibrium quantum dot experiments.

  20. 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. PMID:25853321

  1. Stochastic time-dependent Hartree-Fock methods for fermions: Quasiprobability distributions, master equations, and convergence towards exact quantum dynamics

    NASA Astrophysics Data System (ADS)

    Polyakov, Evgeny A.

    2016-02-01

    The time-dependent fermionic Hartree-Fock equations can be stochastically extended in such a way as to become the exact representation of quantum dynamics. This fact was first observed in the work of Juillet and Chomaz [Phys. Rev. Lett. 88, 142503 (2002), 10.1103/PhysRevLett.88.142503]. During the past decade, this observation has led to the emergence of a whole family of stochastic wave-function methods for fermions. The common feature of all these methods is that they are based on the expansion of the density operator over the dyadic product of the two fermionic Slater determinant states. In this work, we develop a unified and rigorous foundation for this family of methods. We find a general form of stochastic equations and describe the sufficient conditions under which these methods converge towards exact quantum dynamics. To achieve these goals, we employ the representation of quantum dynamics in generalized phase space. In particular, we consider the quasiprobability distributions which emerge in these stochastic methods and their master equations. It is shown that the convergence towards exact quantum dynamics is controlled by the problem of boundary terms. We provide an example of stochastic Hartree-Fock method which is well-defined and free from this problem.

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

    NASA Astrophysics Data System (ADS)

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

    2015-08-01

    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.

  3. 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.

  4. Equivalence between Redfield- and master-equation approaches for a time-dependent quantum system and coherence control

    SciTech Connect

    Soares-Pinto, D. O.; Moussa, M. H. Y.; Azevedo, E. R. de; Bonagamba, T. J.; Maziero, J.; Serra, R. M.; Celeri, L. C.

    2011-06-15

    We present a derivation of the Redfield formalism for treating the dissipative dynamics of a time-dependent quantum system coupled to a classical environment. We compare such a formalism with the master equation approach where the environments are treated quantum mechanically. Focusing on a time-dependent spin-1/2 system we demonstrate the equivalence between both approaches by showing that they lead to the same Bloch equations and, as a consequence, to the same characteristic times T{sub 1} and T{sub 2} (associated with the longitudinal and transverse relaxations, respectively). These characteristic times are shown to be related to the operator-sum representation and the equivalent phenomenological-operator approach. Finally, we present a protocol to circumvent the decoherence processes due to the loss of energy (and thus, associated with T{sub 1}). To this end, we simply associate the time dependence of the quantum system to an easily achieved modulated frequency. A possible implementation of the protocol is also proposed in the context of nuclear magnetic resonance.

  5. 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.

  6. 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

  7. Markovian master equation for nonlinear systems

    NASA Astrophysics Data System (ADS)

    de los Santos-Sánchez, O.; Récamier, J.; Jáuregui, R.

    2015-06-01

    Within the f-deformed oscillator formalism, we derive a Markovian master equation for the description of the damped dynamics of nonlinear systems that interact with their environment. The applicability of this treatment to the particular case of a Morse-like oscillator interacting with a thermal field is illustrated, and the decay of quantum coherence in such a system is analyzed in terms of the evolution on phase space of its nonlinear coherent states via the Wigner function.

  8. A new approach to calculating the memory kernel of the generalized quantum master equation for an arbitrary system-bath coupling

    NASA Astrophysics Data System (ADS)

    Shi, Qiang; Geva, Eitan

    2003-12-01

    The Nakajima-Zwanzig generalized quantum master equation provides a general, and formally exact, prescription for simulating the reduced dynamics of a quantum system coupled to a quantum bath. In this equation, the memory kernel accounts for the influence of the bath on the system's dynamics. The standard approach is based on using a perturbative treatment of the system-bath coupling for calculating this kernel, and is therefore restricted to systems weakly coupled to the bath. In this paper, we propose a new approach for calculating the memory kernel for an arbitrary system-bath coupling. The memory kernel is obtained by solving a set of two coupled integral equations that relate it to a new type of two-time system-dependent bath correlation functions. The feasibility of the method is demonstrated in the case of an asymetrical two-level system linearly coupled to a harmonic bath.

  9. Transport through an Anderson impurity: Current ringing, nonlinear magnetization, and a direct comparison of continuous-time quantum Monte Carlo and hierarchical quantum master equations

    NASA Astrophysics Data System (ADS)

    Härtle, R.; Cohen, G.; Reichman, D. R.; Millis, A. J.

    2015-08-01

    We give a detailed comparison of the hierarchical quantum master equation (HQME) method to a continuous-time quantum Monte Carlo (CT-QMC) approach, assessing the usability of these numerically exact schemes as impurity solvers in practical nonequilibrium calculations. We review the main characteristics of the methods and discuss the scaling of the associated numerical effort. We substantiate our discussion with explicit numerical results for the nonequilibrium transport properties of a single-site Anderson impurity. The numerical effort of the HQME scheme scales linearly with the simulation time but increases (at worst exponentially) with decreasing temperature. In contrast, CT-QMC is less restricted by temperature at short times, but in general the cost of going to longer times is also exponential. After establishing the numerical exactness of the HQME scheme, we use it to elucidate the influence of different ways to induce transport through the impurity on the initial dynamics, discuss the phenomenon of coherent current oscillations, known as current ringing, and explain the nonmonotonic temperature dependence of the steady-state magnetization as a result of competing broadening effects. We also elucidate the pronounced nonlinear magnetization dynamics, which appears on intermediate time scales in the presence of an asymmetric coupling to the electrodes.

  10. Polaron master equation theory of pulse-driven phonon-assisted population inversion and single-photon emission from quantum-dot excitons

    NASA Astrophysics Data System (ADS)

    Manson, Ross; Roy-Choudhury, Kaushik; Hughes, Stephen

    2016-04-01

    We introduce an intuitive and semianalytical polaron master equation approach to model pulse-driven population inversion and emitted single photons from a quantum dot exciton. The master equation theory allows one to identify important phonon-induced scattering rates analytically and fully includes the role of the time-dependent pump field. As an application of the theory, we first study a quantum dot driven by a time-varying laser pulse on and off resonance, showing the population inversion caused by acoustic phonon emission in direct agreement with recent experiments of Quilter et al. [Phys. Rev. Lett. 114, 137401 (2015), 10.1103/PhysRevLett.114.137401]. We then model quantum dots in weakly coupled cavities and show the difference in population response between exciton-driven and cavity-driven systems. Finally, we assess the nonresonant phonon-assisted loading scheme with a quantum dot resonantly coupled to a cavity as a deterministic single-photon source. We also compare and contrast the important single photon figures of merit with direct Rabi oscillation of the population using a resonant π pulse, and show that the resonant scheme is much more efficient.

  11. Master equation based steady-state cluster perturbation theory

    NASA Astrophysics Data System (ADS)

    Nuss, Martin; Dorn, Gerhard; Dorda, Antonius; von der Linden, Wolfgang; Arrigoni, Enrico

    2015-09-01

    A simple and efficient approximation scheme to study electronic transport characteristics of strongly correlated nanodevices, molecular junctions, or heterostructures out of equilibrium is provided by steady-state cluster perturbation theory. In this work, we improve the starting point of this perturbative, nonequilibrium Green's function based method. Specifically, we employ an improved unperturbed (so-called reference) state ρ̂S, constructed as the steady state of a quantum master equation within the Born-Markov approximation. This resulting hybrid method inherits beneficial aspects of both the quantum master equation as well as the nonequilibrium Green's function technique. We benchmark this scheme on two experimentally relevant systems in the single-electron transistor regime: an electron-electron interaction based quantum diode and a triple quantum dot ring junction, which both feature negative differential conductance. The results of this method improve significantly with respect to the plain quantum master equation treatment at modest additional computational cost.

  12. Staying positive: going beyond Lindblad with perturbative master equations

    NASA Astrophysics Data System (ADS)

    Whitney, Robert S.

    2008-05-01

    The perturbative master equation (Bloch-Redfield) is used extensively to study dissipative quantum mechanics—particularly for qubits—despite the 25-year-old criticism that it violates positivity (generating negative probabilities). We take an arbitrary system coupled to an environment containing many degrees-of-freedom and cast its perturbative master equation (derived from a perturbative treatment of Nakajima-Zwanzig or Schoeller-Schön equations) in the form of a Lindblad master equation. We find that the equation's parameters are time dependent. This time dependence is rarely accounted for and invalidates Lindblad's dynamical semigroup analysis. We analyse one such Bloch-Redfield master equation (for a two-level system coupled to an environment with a short but non-vanishing memory time), which apparently violates positivity. We analytically show that, once the time dependence of the parameters is accounted for, positivity is preserved.

  13. A variational master equation approach to quantum dynamics with off-diagonal coupling in a sub-Ohmic environment.

    PubMed

    Sun, Ke-Wei; Fujihashi, Yuta; Ishizaki, Akihito; Zhao, Yang

    2016-05-28

    A master equation approach based on an optimized polaron transformation is adopted for dynamics simulation with simultaneous diagonal and off-diagonal spin-boson coupling. Two types of bath spectral density functions are considered, the Ohmic and the sub-Ohmic. The off-diagonal coupling leads asymptotically to a thermal equilibrium with a nonzero population difference Pz(t → ∞) ≠ 0, which implies localization of the system, and it also plays a role in restraining coherent dynamics for the sub-Ohmic case. Since the new method can extend to the stronger coupling regime, we can investigate the coherent-incoherent transition in the sub-Ohmic environment. Relevant phase diagrams are obtained for different temperatures. It is found that the sub-Ohmic environment allows coherent dynamics at a higher temperature than the Ohmic environment. PMID:27250278

  14. A variational master equation approach to quantum dynamics with off-diagonal coupling in a sub-Ohmic environment

    NASA Astrophysics Data System (ADS)

    Sun, Ke-Wei; Fujihashi, Yuta; Ishizaki, Akihito; Zhao, Yang

    2016-05-01

    A master equation approach based on an optimized polaron transformation is adopted for dynamics simulation with simultaneous diagonal and off-diagonal spin-boson coupling. Two types of bath spectral density functions are considered, the Ohmic and the sub-Ohmic. The off-diagonal coupling leads asymptotically to a thermal equilibrium with a nonzero population difference Pz(t → ∞) ≠ 0, which implies localization of the system, and it also plays a role in restraining coherent dynamics for the sub-Ohmic case. Since the new method can extend to the stronger coupling regime, we can investigate the coherent-incoherent transition in the sub-Ohmic environment. Relevant phase diagrams are obtained for different temperatures. It is found that the sub-Ohmic environment allows coherent dynamics at a higher temperature than the Ohmic environment.

  15. 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

  16. 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.

  17. Hybrid method for the chemical master equation

    SciTech Connect

    Hellander, Andreas Loetstedt, Per

    2007-11-10

    The chemical master equation is solved by a hybrid method coupling a macroscopic, deterministic description with a mesoscopic, stochastic model. The molecular species are divided into one subset where the expected values of the number of molecules are computed and one subset with species with a stochastic variation in the number of molecules. The macroscopic equations resemble the reaction rate equations and the probability distribution for the stochastic variables satisfy a master equation. The probability distribution is obtained by the Stochastic Simulation Algorithm due to Gillespie. The equations are coupled via a summation over the mesoscale variables. This summation is approximated by Quasi-Monte Carlo methods. The error in the approximations is analyzed. The hybrid method is applied to three chemical systems from molecular cell biology.

  18. 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.

  19. 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.

  20. 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.

  1. Emission lineshapes of the B850 band of light-harvesting 2 (LH2) complex in purple bacteria: A second order time-nonlocal quantum master equation approach

    NASA Astrophysics Data System (ADS)

    Kumar, Praveen; Jang, Seogjoo

    2013-04-01

    The emission lineshape of the B850 band in the light harvesting complex 2 of purple bacteria is calculated by extending the approach of 2nd order time-nonlocal quantum master equation [S. Jang and R. J. Silbey, J. Chem. Phys. 118, 9312 (2003), 10.1063/1.1569239]. The initial condition for the emission process corresponds to the stationary excited state density where exciton states are entangled with the bath modes in equilibrium. This exciton-bath coupling, which is not diagonal in either site excitation or exciton basis, results in a new inhomogeneous term that is absent in the expression for the absorption lineshape. Careful treatment of all the 2nd order terms are made, and explicit expressions are derived for both full 2nd order lineshape expression and the one based on secular approximation that neglects off-diagonal components in the exciton basis. Numerical results are presented for a few representative cases of disorder and temperature. Comparison of emission line shape with the absorption line shape is also made. It is shown that the inhomogeneous term coming from the entanglement of the system and bath degrees of freedom makes significant contributions to the lineshape. It is also found that the perturbative nature of the theory can result in negative portion of lineshape in some situations, which can be removed significantly by inclusion of the inhomogeneous term and completely by using the secular approximation. Comparison of the emission and absorption lineshapes at different temperatures demonstrates the role of thermal population of different exciton states and exciton-phonon couplings.

  2. Rotational master equation for cold laser-driven molecules

    SciTech Connect

    Adelswaerd, A.; Wallentowitz, S.; Vogel, W.

    2003-06-01

    The equations of motion for the molecular rotation are derived for vibrationally cold dimers that are polarized by off-resonant laser light. It is shown that, by eliminating electronic and vibrational degrees of freedom, a quantum master equation for the reduced rotational density operator can be obtained. The coherent rotational dynamics is caused by stimulated Raman transitions, whereas spontaneous Raman transitions lead to decoherence in the motion of the quantized angular momentum. As an example the molecular dynamics for the optical Kerr effect is chosen, revealing decoherence and heating of the molecular rotation.

  3. 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.

  4. 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)].

  5. Graph theory and the Virasoro master equation

    SciTech Connect

    Obers, N.A.J.

    1991-01-01

    A brief history of affine Lie algebra, the Virasoro algebra and its culmination in the Virasoro master equation is given. By studying ansaetze of the master equation, the author obtains exact solutions and gains insight in the structure of large slices of affine-Virasoro space. He finds an isomorphism between the constructions in the ansatz SO(n){sub diag}, which is a set of unitary, generically irrational affine-Virasoro constructions on SO(n), and the unlabeled graphs of order n. On the one hand, the conformal constructions, are classified by the graphs, while, conversely, a group-theoretic and conformal field-theoretic identification is obtained for every graph of graph theory. He also defines a class of magic Lie group bases in which the Virasoro master equation admits a simple metric ansatz {l brace}g{sub metric}{r brace}, whose structure is visible in the high-level expansion. When a magic basis is real on compact g, the corresponding g{sub metric} is a large system of unitary, generically irrational conformal field theories. Examples in this class include the graph-theory ansatz SO(n){sub diag} in the Cartesian basis of SO(n), and the ansatz SU(n){sub metric} in the Pauli-like basis of SU(n). Finally, he defines the sine-area graphs' of SU(n), which label the conformal field theories of SU(n){sub metric}, and he notes that, in similar fashion, each magic basis of g defines a generalized graph theory on g which labels the conformal field theories of g{sub metric}.

  6. Graph theory and the Virasoro master equation

    SciTech Connect

    Obers, N.A.J.

    1991-04-01

    A brief history of affine Lie algebra, the Virasoro algebra and its culmination in the Virasoro master equations is given. By studying ansaetze of the master equation, we obtain exact solutions and gain insight in the structure of large slices of affine-Virasoro space. We find an isomorphism between the constructions in the ansatz SO(n){sub diag}, which is a set of unitary, generically irrational affine-Virasoro constructions on SO(n), and the unlabelled graphs, while, conversely, a group-theoretic and conformal field-theoretic identification is obtained for every graph of graph theory. We also define a class of magic'' Lie group bases in which the Virasoro master equation admits a simple metric ansatz (gmetric), whose structure is visible in the high-level expansion. When a magic basis is real on compact g, the corresponding g{sub metric} is a large system of unitary, generically irrational conformal field theories. Examples in this class include the graph-theory ansatz SO(n){sub diag} in the Cartesian basis of SO(n), and the ansatz SU(n){sub metric} in the Pauli-like basis of SU(n). Finally, we define the sine-area graphs'' of SU(n), which label the conformal field theories of SU(n){sub metric}, and we note that, in similar fashion, each magic basis of g defines a generalized graph theory on g which labels the conformal field theories of g{sub metric}. 24 figs., 4 tabs.

  7. Epidemics in networks: a master equation approach

    NASA Astrophysics Data System (ADS)

    Cotacallapa, M.; Hase, M. O.

    2016-02-01

    A problem closely related to epidemiology, where a subgraph of ‘infected’ links is defined inside a larger network, is investigated. This subgraph is generated from the underlying network by a random variable, which decides whether a link is able to propagate a disease/information. The relaxation timescale of this random variable is examined in both annealed and quenched limits, and the effectiveness of propagation of disease/information is analyzed. The dynamics of the model is governed by a master equation and two types of underlying network are considered: one is scale-free and the other has exponential degree distribution. We have shown that the relaxation timescale of the contagion variable has a major influence on the topology of the subgraph of infected links, which determines the efficiency of spreading of disease/information over the network.

  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. 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.

  10. 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.

  11. 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.

  12. 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. PMID:14682862

  13. 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.

  14. 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…

  15. 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.

  16. Master equation for dissipative interacting qubits in a common environment

    NASA Astrophysics Data System (ADS)

    Santos, J. P.; Semião, F. L.

    2014-02-01

    In this paper, we derive a microscopic master equation for a pair of XY-coupled two-level systems interacting with the same memoryless reservoir. In particular, we apply this master equation to the case of a pair of two-level atoms in free space where we can clearly contrast the predictions made with the microscopic master equation obtained here and the phenomenological approaches where the atom-atom coupling is included just a posteriori, i.e., not taking into account in the derivation of the open system equation of motion. We show, for instance, that the phenomenological approach fails completely in the assessment of the role played by the symmetric and antisymmetric decay channels. As a consequence, the predictions related to collective effects such as superradiance, for instance, are misleading in the phenomenological approach. We also obtain the fluorescence spectrum using the microscopic model developed here.

  17. Multiphoton-scattering theory and generalized master equations

    NASA Astrophysics Data System (ADS)

    Shi, Tao; Chang, Darrick E.; Cirac, J. Ignacio

    2015-11-01

    We develop a scattering theory to investigate the multiphoton transmission in a one-dimensional waveguide in the presence of quantum emitters. It is based on a path integral formalism, uses displacement transformations, and does not require the Markov approximation. We obtain the full time evolution of the global system, including the emitters and the photonic field. Our theory allows us to compute the transition amplitude between arbitrary initial and final states, as well as the S matrix of the asymptotic in and out states. For the case of few incident photons in the waveguide, we also rederive a generalized master equation in the Markov limit. We compare the predictions of the developed scattering theory and that with the Markov approximation. We illustrate our methods with five examples of few-photon scattering: (i) by a two-level emitter, (ii) in the Jaynes-Cummings model; (iii) by an array of two-level emitters; (iv) by a two-level emitter in the half-end waveguide; and (v) by an array of atoms coupled to Rydberg levels. In the first two, we show the application of the scattering theory in the photon scattering by a single emitter, and examine the correctness of our theory with the well-known results. In the third example, we analyze the condition of the Markov approximation for the photon scattering in the array of emitters. In the fourth one, we show how a quantum emitter can generate entanglement of outgoing photons. Finally, we highlight the interplay between the phenomenon of electromagnetic-induced transparency and the Rydberg interaction, and show how this results in a rich variety of possibilities in the quantum statistics of the scattering photons.

  18. The pentabox Master Integrals with the Simplified Differential Equations approach

    NASA Astrophysics Data System (ADS)

    Papadopoulos, Costas G.; Tommasini, Damiano; Wever, Christopher

    2016-04-01

    We present the calculation of massless two-loop Master Integrals relevant to five-point amplitudes with one off-shell external leg and derive the complete set of planar Master Integrals with five on-mass-shell legs, that contribute to many 2 → 3 amplitudes of interest at the LHC, as for instance three jet production, γ , V, H + 2 jets etc., based on the Simplified Differential Equations approach.

  19. 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.

  20. Non-Markovian master equation for a damped oscillator with time-varying parameters

    SciTech Connect

    Chang, K. W.; Law, C. K.

    2010-05-15

    We derive an exact non-Markovian master equation that generalizes the previous work [Hu, Paz and Zhang, Phys. Rev. D 45, 2843 (1992)] to damped harmonic oscillators with time-varying parameters. This is achieved by exploiting the linearity of the system and operator solution in Heisenberg picture. Our equation governs the non-Markovian quantum dynamics when the system is modulated by external devices. As an application, we apply our equation to parity kick decoupling problems. The time-dependent dissipative coefficients in the master equation are shown to be modified drastically when the system is driven by {pi} pulses. For coherence protection to be effective, our numerical results indicate that kicking period should be shorter than memory time of the bath. The effects of using soft pulses in an ohmic bath are also discussed.

  1. 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

  2. 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.

  3. 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.

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

    PubMed

    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. PMID:25106575

  5. Solving Chemical Master Equations by an Adaptive Wavelet Method

    SciTech Connect

    Jahnke, Tobias; Galan, Steffen

    2008-09-01

    Solving chemical master equations is notoriously difficult due to the tremendous number of degrees of freedom. We present a new numerical method which efficiently reduces the size of the problem in an adaptive way. The method is based on a sparse wavelet representation and an algorithm which, in each time step, detects the essential degrees of freedom required to approximate the solution up to the desired accuracy.

  6. 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.

  7. 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.

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

    PubMed Central

    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 on the order of the reaction radius of a reacting pair of molecules. PMID:26871190

  9. Structural relaxation in atomic clusters: Master equation dynamics

    NASA Astrophysics Data System (ADS)

    Miller, Mark A.; Doye, Jonathan P. K.; Wales, David J.

    1999-10-01

    The role of the potential energy landscape in determining the relaxation dynamics of model clusters is studied using a master equation. Two types of energy landscape are examined: a single funnel, as exemplified by 13-atom Morse clusters, and the double funnel landscape of the 38-atom Lennard-Jones cluster. Interwell rate constants are calculated using Rice-Ramsperger-Kassel-Marcus theory within the harmonic approximation, but anharmonic model partition functions are also considered. Decreasing the range of the potential in the Morse clusters is shown to hinder relaxation toward the global minimum, and this effect is related to the concomitant changes in the energy landscape. The relaxation modes that emerge from the master equation are interpreted and analyzed to extract interfunnel rate constants for the Lennard-Jones cluster. Since this system is too large for a complete characterization of the energy landscape, the conditions under which the master equation can be applied to a limited database are explored. Connections are made to relaxation processes in proteins and structural glasses.

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

    NASA Astrophysics Data System (ADS)

    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.

  11. 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.

  12. Multiple re-encounter approach to radical pair reactions and the role of nonlinear master equations

    SciTech Connect

    Clausen, Jens; Tiersch, Markus; Briegel, Hans J.; Guerreschi, Gian Giacomo

    2014-08-07

    We formulate a multiple-encounter model of the radical pair mechanism that is based on a random coupling of the radical pair to a minimal model environment. These occasional pulse-like couplings correspond to the radical encounters and give rise to both dephasing and recombination. While this is in agreement with the original model of Haberkorn and its extensions that assume additional dephasing, we show how a nonlinear master equation may be constructed to describe the conditional evolution of the radical pairs prior to the detection of their recombination. We propose a nonlinear master equation for the evolution of an ensemble of independently evolving radical pairs whose nonlinearity depends on the record of the fluorescence signal. We also reformulate Haberkorn's original argument on the physicality of reaction operators using the terminology of quantum optics/open quantum systems. Our model allows one to describe multiple encounters within the exponential model and connects this with the master equation approach. We include hitherto neglected effects of the encounters, such as a separate dephasing in the triplet subspace, and predict potential new effects, such as Grover reflections of radical spins, that may be observed if the strength and time of the encounters can be experimentally controlled.

  13. 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.

  14. 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

  15. Evolution equation for quantum coherence

    NASA Astrophysics Data System (ADS)

    Hu, Ming-Liang; Fan, Heng

    2016-07-01

    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.

  16. Evolution equation for quantum coherence.

    PubMed

    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

  17. On solving the master equation in spatially periodic systems.

    PubMed

    Kolokathis, Panagiotis D; Theodorou, Doros N

    2012-07-21

    We present a new method for solving the master equation for a system evolving on a spatially periodic network of states. The network contains 2(ν) 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 (2(ν)n) × (2(ν)n) 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 × 10(4), 4.237 × 10(3), and 1.75 × 10(7), 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. PMID:22830688

  18. Generalized entropy production phenomena: a master-equation approach.

    PubMed

    Casas, G A; Nobre, F D; Curado, E M F

    2014-01-01

    The time rate of generalized entropic forms, defined in terms of discrete probabilities following a master equation, is investigated. Both contributions, namely entropy production and flux, are obtained, extending works carried previously for the Boltzmann-Gibbs entropy to a wide class of entropic forms. Particularly, it is shown that the entropy-production contribution is always non-negative for such entropies. Some illustrative examples for known generalized entropic forms in the literature are also worked out. Since generalized entropies have been lately associated with several complex systems in nature, the present analysis should be applicable to irreversible processes in these systems. PMID:24580179

  19. Random transition-rate matrices for the master equation.

    PubMed

    Timm, Carsten

    2009-08-01

    Random-matrix theory is applied to transition-rate matrices in the Pauli master equation. We study the distribution and correlations of eigenvalues, which govern the dynamics of complex stochastic systems. Both the cases of identical and of independent rates of forward and backward transitions are considered. The first case leads to symmetric transition-rate matrices, whereas the second corresponds to general asymmetric matrices. The resulting matrix ensembles are different from the standard ensembles and show different eigenvalue distributions. For example, the fraction of real eigenvalues scales anomalously with matrix dimension in the asymmetric case. PMID:19792110

  20. 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.

  1. Generalized master equations for exciton dynamics in molecular systems

    NASA Astrophysics Data System (ADS)

    Schreiber, Michael; May, V.

    1995-02-01

    The paper demonstrates the applicability of a special type of density matrix theory for the derivation of generalized Master equations. The density matrix theory has been formulated for the description of the dissipative electron transfer dynamics in molecular complexes. The theoretical approach is based on a representation of the density matrix in appropriately taken diabatic electron-vibrational states. Dissipative effects are taken into account by a coupling of these states to further vibrational modes of the molecular complex as well as to environmental degrees of freedom. The approach is applied to a two-center system as well as to a molecular chain. Memory kernels are derived in second order with respect to the inter-center coupling. The kernels are discussed under the assumption of a quick intra-center relaxation for a part of the vibrational modes as well as for all vibrational modes. Standard expressions for the transition rates between different sites are extended to include finite life times of the vibrational levels. Results which have been obtained in the study of the so-called spin boson model can be simply reproduced. The application of the derived generalized Master equations to the investigation of the motion of Frenkel excitons in molecular chains is also presented.

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

    PubMed

    Li, Ming

    2013-01-01

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

  3. Nonlinear generalized master equations and accounting for initial correlations

    NASA Astrophysics Data System (ADS)

    Los, V. F.

    2009-08-01

    We develop a new method based on using a time-dependent operator (generally not a projection operator) converting a distribution function (statistical operator) of a total system into the relevant form that allows deriving new exact nonlinear generalized master equations (GMEs). The derived inhomogeneous nonlinear GME is a generalization of the linear Nakajima-Zwanzig GME and can be viewed as an alternative to the BBGKY chain. It is suitable for obtaining both nonlinear and linear evolution equations. As in the conventional linear GME, there is an inhomogeneous term comprising all multiparticle initial correlations. To include the initial correlations into consideration, we convert the obtained inhomogeneous nonlinear GME into the homogenous form by the previously suggested method. We use no conventional approximation like the random phase approximation (RPA) or the Bogoliubov principle of weakening of initial correlations. The obtained exact homogeneous nonlinear GME describes all evolution stages of the (sub)system of interest and treats initial correlations on an equal footing with collisions via the modified memory kernel. As an application, we obtain a new homogeneous nonlinear equation retaining initial correlations for a one-particle distribution function of the spatially inhomogeneous nonideal gas of classical particles. In contrast to existing approaches, this equation holds for all time scales and takes the influence of pair collisions and initial correlations on the dissipative and nondissipative characteristics of the system into account consistently with the adopted approximation (linear in the gas density). We show that on the kinetic time scale, the time-reversible terms resulting from the initial correlations vanish (if the particle dynamics are endowed with the mixing property) and this equation can be converted into the Vlasov-Landau and Boltzmann equations without any additional commonly used approximations. The entire process of transition can

  4. 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.

  5. Master equation calculations of cluster formation in supersonic jets

    NASA Astrophysics Data System (ADS)

    Wolf, K.; Kuge, H.-H.; Kleinermanns, K.

    1991-12-01

    The kinetics of cluster formation in supersonic jets is examined by numerical integration of the master equation system. Some general characteristics of cluster kinetics could be formulated. Excellent agreement between experimental curves of p-cresol (H2O)0, 1, 2, 3 formation as function of H2O pressure and the corresponding calculated curves were obtained assuming successive cluster formation. From the kinetic curves, an unambiguous assignment of cluster size was possible which agreed with mass-resolved REMPI measurements. The fit of the rate coefficients shows the formation of p-cresol (H2O)1 to be faster than p-cresol (H2O)2 and p-cresol (H2O)3.

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

    PubMed Central

    Leier, Andre; Marquez-Lago, Tatiana T.

    2015-01-01

    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. PMID:26345616

  7. 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. PMID:22181475

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

    NASA Astrophysics Data System (ADS)

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

    2016-07-01

    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.

  9. Fractional Diffusion Equation, Quantum Subdynamics and EINSTEIN'S Theory of Brownian Motion

    NASA Astrophysics Data System (ADS)

    Abe, Sumiyoshi

    The fractional diffusion equation for describing the anomalous diffusion phenomenon is derived in the spirit of Einstein's 1905 theory of Brownian motion. It is shown how naturally fractional calculus appears in the theory. Then, Einstein's theory is examined in view of quantum theory. An isolated quantum system composed of the objective system and the environment is considered, and then subdynamics of the objective system is formulated. The resulting quantum master equation is found to be of the Lindblad type.

  10. Generalized master equation with non-Markovian multichromophoric Förster resonance energy transfer for modular exciton densities.

    PubMed

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

    2014-10-31

    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. PMID:25396397

  11. 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.

  12. 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.

  13. 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

  14. Symmetric and antisymmetric forms of the Pauli master equation.

    PubMed

    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

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

    NASA Astrophysics Data System (ADS)

    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. Analysis of picosecond laser induced fluorescence phenomena in photosynthetic membranes utilizing a master equation approach.

    PubMed Central

    Paillotin, G; Swenberg, C E; Breton, J; Geacintov, N E

    1979-01-01

    A Pauli master equation is formulated and solved to describe the fluorescence quantum yield, phi, and the fluorescence temporal decay curves. F(t), obtained in picosecond laser excitation experiments of photosynthetic systems. It is assumed that the lowering of phi with increasing pulse intensity is due to bimolecular singlet exciton annihilation processes which compete with the monomolecular exciton decay processes; Poisson statistics are taken into account. Calculated curves of phi as a function of the number of photon hits per domain are compared with experimental data, and it is concluded that these domains contain at least two to four connected photosynthetic units (depending on the temperature), where each photosynthetic unit is assumed to contain approximately 300 pigment molecules. It is shown that under conditions of high excitation intensities, the fluorescence decays approximately according to the (time)1/2 law. PMID:262402

  17. Analysis of picosecond laser induced fluorescence phenomena in photosynthetic membranes utilizing a master equation approach.

    PubMed

    Paillotin, G; Swenberg, C E; Breton, J; Geacintov, N E

    1979-03-01

    A Pauli master equation is formulated and solved to describe the fluorescence quantum yield, phi, and the fluorescence temporal decay curves. F(t), obtained in picosecond laser excitation experiments of photosynthetic systems. It is assumed that the lowering of phi with increasing pulse intensity is due to bimolecular singlet exciton annihilation processes which compete with the monomolecular exciton decay processes; Poisson statistics are taken into account. Calculated curves of phi as a function of the number of photon hits per domain are compared with experimental data, and it is concluded that these domains contain at least two to four connected photosynthetic units (depending on the temperature), where each photosynthetic unit is assumed to contain approximately 300 pigment molecules. It is shown that under conditions of high excitation intensities, the fluorescence decays approximately according to the (time)1/2 law. PMID:262402

  18. Monte Carlo simulation of the atomic master equation for spontaneous emission

    NASA Astrophysics Data System (ADS)

    Dum, R.; Zoller, P.; Ritsch, H.

    1992-04-01

    A Monte Carlo simulation of the atomic master equation for spontaneous emission in terms of atomic wave functions is developed. Realizations of the time evolution of atomic wave functions are constructed that correspond to an ensemble of atoms driven by laser light undergoing a sequence of spontaneous emissions. The atomic decay times are drawn according to the photon count distribution of the driven atom. Each quantum jump of the atomic electron projects the atomic wave function to the ground state of the atom. Our theory is based on a stochastic interpretation and generalization of Mollow's pure-state analysis of resonant light scattering, and the Srinivas-Davies theory of continuous measurements in photodetection. An extension of the theory to include mechanical light effects and a generalization to atomic systems with Zeeman substructure are given. We illustrate the method by simulating the solutions of the optical Bloch equations for two-level systems, and laser cooling of a two-level atom in an ion trap where the center-of-mass motion of the atom is described quantum mechanically.

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

    NASA Astrophysics Data System (ADS)

    Horowitz, Jordan M.

    2015-07-01

    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.

  20. 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.

  1. Master equation solutions in the linear regime of characteristic formulation of general relativity

    NASA Astrophysics Data System (ADS)

    Cedeño M., C. E.; de Araujo, J. C. N.

    2015-12-01

    From the field equations in the linear regime of the characteristic formulation of general relativity, Bishop, for a Schwarzschild's background, and Mädler, for a Minkowski's background, were able to show that it is possible to derive a fourth order ordinary differential equation, called master equation, for the J metric variable of the Bondi-Sachs metric. Once β , another Bondi-Sachs potential, is obtained from the field equations, and J is obtained from the master equation, the other metric variables are solved integrating directly the rest of the field equations. In the past, the master equation was solved for the first multipolar terms, for both the Minkowski's and Schwarzschild's backgrounds. Also, Mädler recently reported a generalisation of the exact solutions to the linearised field equations when a Minkowski's background is considered, expressing the master equation family of solutions for the vacuum in terms of Bessel's functions of the first and the second kind. Here, we report new solutions to the master equation for any multipolar moment l , with and without matter sources in terms only of the first kind Bessel's functions for the Minkowski, and in terms of the Confluent Heun's functions (Generalised Hypergeometric) for radiative (nonradiative) case in the Schwarzschild's background. We particularize our families of solutions for the known cases for l =2 reported previously in the literature and find complete agreement, showing the robustness of our results.

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

    PubMed

    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. PMID:26827205

  3. Generalized mean-field or master equation for nonlinear cavities with transverse effects.

    PubMed

    Dunlop, A M; Firth, W J; Heatley, D R; Wright, E M

    1996-06-01

    We present a general form of master equation for nonlinear-optical cavities that can be described by an ABCD matrix. It includes as special cases some previous models of spatiotemporal effects in lasers. PMID:19876153

  4. Quantum simulation of the Dirac equation.

    PubMed

    Gerritsma, R; Kirchmair, G; Zähringer, F; Solano, E; Blatt, R; Roos, C F

    2010-01-01

    The Dirac equation successfully merges quantum mechanics with special relativity. It provides a natural description of the electron spin, predicts the existence of antimatter and is able to reproduce accurately the spectrum of the hydrogen atom. The realm of the Dirac equation-relativistic quantum mechanics-is considered to be the natural transition to quantum field theory. However, the Dirac equation also predicts some peculiar effects, such as Klein's paradox and 'Zitterbewegung', an unexpected quivering motion of a free relativistic quantum particle. These and other predicted phenomena are key fundamental examples for understanding relativistic quantum effects, but are difficult to observe in real particles. In recent years, there has been increased interest in simulations of relativistic quantum effects using different physical set-ups, in which parameter tunability allows access to different physical regimes. Here we perform a proof-of-principle quantum simulation of the one-dimensional Dirac equation using a single trapped ion set to behave as a free relativistic quantum particle. We measure the particle position as a function of time and study Zitterbewegung for different initial superpositions of positive- and negative-energy spinor states, as well as the crossover from relativistic to non-relativistic dynamics. The high level of control of trapped-ion experimental parameters makes it possible to simulate textbook examples of relativistic quantum physics. PMID:20054392

  5. Parametric resonance-induced time-convolutionless master equation breakdown in finite size exciton-phonon systems.

    PubMed

    Pouthier, Vincent

    2010-09-29

    A detailed analysis is performed to show that the second order time-convolutionless master equation fails to describe the exciton-phonon dynamics in a finite size lattice. To proceed, special attention is paid to characterizing the coherences of the exciton reduced density matrix. These specific elements measure the ability of the exciton to develop superimpositions involving the vacuum and the one-exciton states. It is shown that the coherences behave as wavefunctions whose dynamics is governed by a time-dependent effective Hamiltonian defined in terms of the so-called time-dependent relaxation operator. Due to the confinement, quantum recurrences provide to the relaxation operator an almost periodic nature, so the master equation reduces to a linear system of differential equations with almost periodic coefficients. We show that, in accordance with the Floquet theory, unstable solutions emerge due to parametric resonances involving specific frequencies of the relaxation operator and specific excitonic eigenfrequencies. These resonances give rise to an unphysical exponential growth of the coherences, indicating the breakdown of the second order master equation. PMID:21386551

  6. 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.

  7. Lattice Boltzmann equation for relativistic quantum mechanics.

    PubMed

    Succi, Sauro

    2002-03-15

    Relativistic versions of the quantum lattice Boltzmann equation are discussed. It is shown that the inclusion of nonlinear interactions requires the standard collision operator to be replaced by a pair of dynamic fields coupling to the relativistic wave function in a way which can be described by a multicomponent complex lattice Boltzmann equation. PMID:16210189

  8. 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. PMID:25664485

  9. Markovian master equation for a classical particle coupled with arbitrary strength to a harmonic bath.

    PubMed

    Gelin, Maxim F

    2014-12-01

    We consider a classical point particle bilinearly coupled to a harmonic bath. Assuming that the evolution of the particle is monitored on a timescale which is longer than the characteristic bath correlation time, we derive the Markovian master equation for the probability density of the particle. The relaxation operator of this master equation is evaluated analytically, without invoking the perturbation theory and the approximation of weak system-bath coupling. When the bath correlation time tends to zero, the Fokker-Planck equation is recovered. For a finite bath correlation time, the relaxation operator contains contributions of all orders in the system-bath coupling. PMID:25481131

  10. 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.

  11. Equation of Motion of a Quantum Vortex

    NASA Astrophysics Data System (ADS)

    Cox, Timothy; Stamp, Philip

    Understanding the motion of vortices in quantum fluids is key to understanding the dynamics of such fluids. The motion of quantum vortices has long been understood in terms of the Hall-Vinen-Iordanski (HVI) equations. A fully quantum mechanical treatment of vortex motion in a two-dimensional Bose superfluid leads to a modified version of the HVI equations which include significant history dependent forces and a fluctuating noise force. The dynamics deviates from that described by the HVI equations when the frequency of motion is higher than the temperature. We describe the consequences of the memory and noise for the motion of a single superfluid vortex as well as the circumstances under which their effects should be experimentally observable.

  12. 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.

  13. 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.

  14. 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. PMID:17649986

  15. 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.

  16. Wigner-Lindblad Equations for Quantum Friction.

    PubMed

    Bondar, Denys I; Cabrera, Renan; Campos, Andre; Mukamel, Shaul; Rabitz, Herschel A

    2016-05-01

    Dissipative forces are ubiquitous and thus constitute an essential part of realistic physical theories. However, quantization of dissipation has remained an open challenge for nearly a century. We construct a quantum counterpart of classical friction, a velocity-dependent force acting against the direction of motion. In particular, a translationary invariant Lindblad equation is derived satisfying the appropriate dynamical relations for the coordinate and momentum (i.e., the Ehrenfest equations). Numerical simulations establish that the model approximately equilibrates. These findings significantly advance a long search for a universally valid Lindblad model of quantum friction and open opportunities for exploring novel dissipation phenomena. PMID:27078510

  17. Non-Markovian Effects in the Lindblad Master Equation Approach to Electronic Transport

    NASA Astrophysics Data System (ADS)

    Ribeiro, P.; Vieira, V. R.

    Non-equilibrium processes in open quantum systems can be generically described within the framework of the Lindblad master equation i.e. without a memory kernel. This statement holds even for processes where information can flow-back from the environment to the system. This rather contra-intuitive fact lead to define a process as non Markovian if, during the time evolution of two different initial states of the system, their distinguishability increases, reflecting a back-flow of information from the environment to the system. However, for non Markovian dynamics, the set of conditions to ensure the positivity of the density matrix for all times is not known, making difficult the explicit construction of non Markovian Lindblad operators. Using the Keldysh non equilibrium Green's functions, we explicitly solve a generic quadratic model of electrons coupled at t = 0 to a set of wide-band baths characterized by temperature and chemical potential. We identify the equivalent Lindblad operators describing the evolution of the density matrix and show that the resulting dynamical process is generically non Markovian. We further discuss the cases in which Markovian dynamics is recovered. We apply our approach to a simple model for electronic transport thought a one dimensional wire coupled at t = 0 to wide-band metallic leads, and to a XY spin chain attached to two contacts.

  18. Linear response to perturbation of nonexponential renewal process: A generalized master equation approach

    NASA Astrophysics Data System (ADS)

    Sokolov, I. M.

    2006-06-01

    The work by Barbi, Bologna, and Grigolini [Phys. Rev. Lett. 95, 220601 (2005)] discusses a response to alternating external field of a non-Markovian two-state system, where the waiting time between the two attempted changes of state follows a power law. It introduced a new instrument for description of such situations based on a stochastic master equation with reset. In the present Brief Report we provide an alternative description of the situation within the framework of a generalized master equation. The results of our analytical approach are corroborated by direct numerical simulations of the system.

  19. Quantum nonlinear Schrodinger equation on a lattice

    SciTech Connect

    Bogolyubov, N.M.; Korepin, V.E.

    1986-09-01

    A local Hamiltonian is constructed for the nonlinear Schrodinger equation on a lattice in both the classical and the quantum variants. This Hamiltonian is an explicit elementary function of the local Bose fields. The lattice model possesses the same structure of the action-angle variables as the continuous model.

  20. 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

  1. 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

  2. Propagation of Chaos for the Thermostatted Kac Master Equation

    NASA Astrophysics Data System (ADS)

    Carlen, Eric; Mustafa, Dawan; Wennberg, Bernt

    2015-03-01

    The Kac model is a simplified model of an -particle system in which the collisions of a real particle system are modeled by random jumps of pairs of particle velocities. Kac proved propagation of chaos for this model, and hence provided a rigorous validation of the corresponding Boltzmann equation. Starting with the same model we consider an -particle system in which the particles are accelerated between the jumps by a constant uniform force field which conserves the total energy of the system. We show propagation of chaos for this model.

  3. Generalized mean-field or master equation for nonlinear cavities with transverse effects

    SciTech Connect

    Dunlop, A.M.; Firth, W.J.; Heatley, D.R.; Wright, E.

    1996-06-01

    We present a general form of master equation for nonlinear-optical cavities that can be described by an {ital ABCD}matrix. It includes as special cases some previous models of spatiotemporal effects in lasers. {copyright} {ital 1996 Optical Society of America.}

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

    NASA Astrophysics Data System (ADS)

    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.

  5. Control of Stochastic Master Equation Models of Genetic Regulatory Networks by Approximating Their Average Behavior

    NASA Astrophysics Data System (ADS)

    Umut Caglar, Mehmet; Pal, Ranadip

    2010-10-01

    The central dogma of molecular biology states that ``information cannot be transferred back from protein to either protein or nucleic acid.'' However, this assumption is not exactly correct in most of the cases. There are a lot of feedback loops and interactions between different levels of systems. These types of interactions are hard to analyze due to the lack of data in the cellular level and probabilistic nature of interactions. Probabilistic models like Stochastic Master Equation (SME) or deterministic models like differential equations (DE) can be used to analyze these types of interactions. SME models based on chemical master equation (CME) can provide detailed representation of genetic regulatory system, but their use is restricted by the large data requirements and computational costs of calculations. The differential equations models on the other hand, have low calculation costs and much more adequate to generate control procedures on the system; but they are not adequate to investigate the probabilistic nature of interactions. In this work the success of the mapping between SME and DE is analyzed, and the success of a control policy generated by DE model with respect to SME model is examined. Index Terms--- Stochastic Master Equation models, Differential Equation Models, Control Policy Design, Systems biology

  6. 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.

  7. 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.

  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. PMID:23005386

  9. 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.

  10. 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.

  11. 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.

  12. 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. PMID:25815602

  13. 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.

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

    NASA Astrophysics Data System (ADS)

    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 ν 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.

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

    NASA Astrophysics Data System (ADS)

    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.

  16. 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.

  17. Variance estimates for transport in stochastic media by means of the master equation

    SciTech Connect

    Pautz, S. D.; Franke, B. C.; Prinja, A. K.

    2013-07-01

    The master equation has been used to examine properties of transport in stochastic media. It has been shown previously that not only may the Levermore-Pomraning (LP) model be derived from the master equation for a description of ensemble-averaged transport quantities, but also that equations describing higher-order statistical moments may be obtained. We examine in greater detail the equations governing the second moments of the distribution of the angular fluxes, from which variances may be computed. We introduce a simple closure for these equations, as well as several models for estimating the variances of derived transport quantities. We revisit previous benchmarks for transport in stochastic media in order to examine the error of these new variance models. We find, not surprisingly, that the errors in these variance estimates are at least as large as the corresponding estimates of the average, and sometimes much larger. We also identify patterns in these variance estimates that may help guide the construction of more accurate models. (authors)

  18. 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.

  19. 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.

  20. Unification of the general non-linear sigma model and the Virasoro master equation

    SciTech Connect

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

    1997-06-01

    The Virasoro master equation describes a large set of conformal field theories known as the affine-Virasoro constructions, in the operator algebra (affinie Lie algebra) of the WZW model, while the einstein equations of the general non-linear sigma model describe another large set of conformal field theories. This talk summarizes recent work which unifies these two sets of conformal field theories, together with a presumable large class of new conformal field theories. The basic idea is to consider spin-two operators of the form L{sub ij}{partial_derivative}x{sup i}{partial_derivative}x{sup j} in the background of a general sigma model. The requirement that these operators satisfy the Virasoro algebra leads to a set of equations called the unified Einstein-Virasoro master equation, in which the spin-two spacetime field L{sub ij} cuples to the usual spacetime fields of the sigma model. The one-loop form of this unified system is presented, and some of its algebraic and geometric properties are discussed.

  1. The Master kinetic equation for the statistical treatment of the Boltzmann-Sinai classical dynamical system

    NASA Astrophysics Data System (ADS)

    Tessarotto, Massimo; Cremaschini, Claudio

    2014-07-01

    In this investigation, exact particular realizations are sought for the microscopic statistical description which is associated with the classical dynamical system (CDS) formed by N identical smooth hard spheres subject to elastic collisions ( S N -CDS). The problem is posed in the framework of the ab initio statistical description of S N -CDS recently developed. It is shown that the Liouville equation associated with SN-CDS admits an exact particular solution for the N-body probability density function (PDF). This is factorized in terms of the i-th particle 1-body PDF (for all i = 1, N) via suitable weighting factors, which are denoted here as particle occupation coefficients. The latter are found to depend functionally only on the 1-body PDFs which are associated with each of the remaining particles belonging to S N -CDS. Furthermore, the 1-body PDF is proved to obey a well-defined statistical equation, referred to here as Master kinetic equation. This is an exact kinetic equation which takes into account the occurrence of configuration-space correlations due to the finite size of the extended particles, while depending functionally on the same 1-body PDF only. The asymptotic approximation of the Master equation, which holds in validity of the Boltzmann-Grad limit, is shown to recover in a suitable asymptotic sense the customary Boltzmann equation. Finally, a critical analysis is presented of the original and modified versions of the Enskog kinetic equation, as well as of some of the non-linear kinetic approaches formulated in the past for dense granular gases. Their conditions of validity and main differences with respect to the present theory are pointed out.

  2. 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.

  3. 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. PMID:24832255

  4. 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.

  5. 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.

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

    PubMed

    Dinh, Khanh N; Sidje, Roger B

    2016-01-01

    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. PMID:27176781

  7. 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.

  8. 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.

  9. 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.

  10. Quantum mechanics without an equation of motion

    SciTech Connect

    Alhaidari, A. D.

    2011-06-15

    We propose a formulation of quantum mechanics for a finite level system whose potential function is not realizable and/or analytic solution of the wave equation is not feasible. The system's wavefunction is written as an infinite sum in a complete set of square integrable functions. Interaction in the theory is introduced in function space by a real finite tridiagonal symmetric matrix. The expansion coefficients of the wavefunction satisfy a three-term recursion relation incorporating the parameters of the interaction. Information about the structure and dynamics of the system is contained in the scattering matrix, which is defined in the usual way. The bound state energy spectrum (system's structure) is finite. Apart from the 2M- 1 dimensionless parameters of the interaction matrix, whose rank is M, the theory has one additional scale parameter. In the development, we utilize the kinematic tools of the J-matrix method.

  11. Emergence of wave equations from quantum geometry

    NASA Astrophysics Data System (ADS)

    Majid, Shahn

    2012-10-01

    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.

  12. Neutrino quantum kinetic equations: The collision term

    DOE PAGESBeta

    Blaschke, Daniel N.; Cirigliano, Vincenzo

    2016-08-25

    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

  13. Quantum lattice gas algorithm for the telegraph equation

    NASA Astrophysics Data System (ADS)

    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.

  14. Balance equations in semi-relativistic quantum hydrodynamics

    NASA Astrophysics Data System (ADS)

    Ivanov, A. Yu.; Andreev, P. A.; Kuz'menkov, L. S.

    2014-05-01

    Method of the quantum hydrodynamics has been applied in quantum plasmas studies. As the first step in our consideration, derivation of classical semi-relativistic (i.e., described by the Darwin Lagrangian on microscopic level) hydrodynamical equations is given after a brief review of method development. It provides better distinguishing between classic and quantum semi-relativistic effects. Derivation of the classical equations is interesting since it is made by a natural, but not very widespread method. This derivation contains explicit averaging of the microscopic dynamics. Derivation of corresponding quantum hydrodynamic equations is presented further. Equations are obtained in the five-momentum approximation including the continuity equation, Euler and energy balance equations. It is shown that relativistic corrections lead to presence of new quantum terms in expressions for a force field, a work field etc. The semi-relativistic generalization of the quantum Bohm potential is obtained. Quantum part of the energy current, which is an analog of the quantum Bohm potential for the energy evolution equation, is derived. The Langmuir wave dispersion in semi-relativistic quantum plasmas, corresponding to the Darwin Lagrangian, is also considered to demonstrate contribution of semi-relativistic effects on basic plasma phenomenon.

  15. Suitability of the master-equation approach for micromasers with non-Poissonian pumping

    NASA Astrophysics Data System (ADS)

    Davidovich, L.; Zhu, S.-Y.; Khoury, A. Z.; Su, C.

    1992-08-01

    Attention is given to the application to micromasers of a recently proposed generalized master equation, which takes into account the statistics of the pumping mechanism. This equation provides very good results when the photon number probability distribution is sharp and the average number of photons is large, while the number of Rabi turns in the cavity is not very large. It may lead to incorrect results in situations corresponding to multipeaked distributions with peaks of approximately equal height, or when theta sub(int) becomes of the order of Nex. For theta(int) much lower than Nex, adding up more terms in the expansion of the logarithm helps to improve the result, leading to a very good approximation, so long as the number of terms is not comparable to the average number of photons.

  16. 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.

  17. 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.

  18. 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.

  19. 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. PMID:26772563

  20. Hertz Vectors and the Electromagnetic-Quantum Equations

    NASA Astrophysics Data System (ADS)

    Kouzaev, Guennadi A.

    In this letter, a new form of electromagnetic-quantum equations is proposed. The electric and magnetic potentials are expressed through a single Hertz vector, and the systems of quantum and Maxwell equations are transformed into more compact integro-differential ones. These new forms are given for the Schrödinger, Pauli, Dirac and Klein-Gordon equations, and a practical way to calculate them by available software tools is considered.

  1. 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.

  2. 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.

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

    PubMed

    Vo, Huy D; Sidje, Roger B

    2016-01-01

    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. PMID:27125857

  4. 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.

  5. Rapidity window dependences of higher order cumulants and diffusion master equation

    NASA Astrophysics Data System (ADS)

    Kitazawa, Masakiyo

    2015-10-01

    We study the rapidity window dependences of higher order cumulants of conserved charges observed in relativistic heavy ion collisions. The time evolution and the rapidity window dependence of the non-Gaussian fluctuations are described by the diffusion master equation. Analytic formulas for the time evolution of cumulants in a rapidity window are obtained for arbitrary initial conditions. We discuss that the rapidity window dependences of the non-Gaussian cumulants have characteristic structures reflecting the non-equilibrium property of fluctuations, which can be observed in relativistic heavy ion collisions with the present detectors. It is argued that various information on the thermal and transport properties of the hot medium can be revealed experimentally by the study of the rapidity window dependences, especially by the combined use, of the higher order cumulants. Formulas of higher order cumulants for a probability distribution composed of sub-probabilities, which are useful for various studies of non-Gaussian cumulants, are also presented.

  6. 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. PMID:24053787

  7. Thermal fluctuation statistics in a molecular motor described by a multidimensional master equation

    NASA Astrophysics Data System (ADS)

    Challis, K. J.; Jack, M. W.

    2013-12-01

    We present a theoretical investigation of thermal fluctuation statistics in a molecular motor. Energy transfer in the motor is described using a multidimensional discrete master equation with nearest-neighbor hopping. In this theory, energy transfer leads to statistical correlations between thermal fluctuations in different degrees of freedom. For long times, the energy transfer is a multivariate diffusion process with constant drift and diffusion. The fluctuations and drift align in the strong-coupling limit enabling a one-dimensional description along the coupled coordinate. We derive formal expressions for the probability distribution and simulate single trajectories of the system in the near- and far-from-equilibrium limits both for strong and weak coupling. Our results show that the hopping statistics provide an opportunity to distinguish different operating regimes.

  8. The Spatial Chemical Langevin and Reaction Diffusion Master Equations: Moments and Qualitative Solutions

    NASA Astrophysics Data System (ADS)

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

    2014-03-01

    Spatial stochastic effects are prevalent in many biological systems spanning a variety of scales, from intracellular (e.g. gene expression) to ecological (plankton aggregation). The most common ways of simulating such systems involve drawing sample paths from either the Reaction Diffusion Master Equation (RDME) or the Smoluchowski Equation, using methods such as Gillespie's Simulation Algorithm, Green's Function Reaction Dynamics and Single Particle Tracking. The simulation times of such techniques scale with the number of simulated particles, leading to much computational expense when considering large systems. The Spatial Chemical Langevin Equation (SCLE) can be simulated with fixed time intervals, independent of the number of particles, and can thus provide significant computational savings. However, very little work has been done to investigate the behavior of the SCLE. In this talk we summarize our findings on comparing the SCLE to the well-studied RDME. We use both analytical and numerical procedures to show when one should expect the moments of the SCLE to be close to the RDME, and also when they should differ.

  9. Master equation approach to charge injection and transport in organic insulators

    NASA Astrophysics Data System (ADS)

    Freire, José A.; Voss, Grasiela

    2005-03-01

    We develop a master equation model of a disordered organic insulator sandwiched between metallic electrodes by treating as rate processes both the injection and the internal transport. We show how the master equation model allows for the inclusion of crucial correlation effects in the charge transport, particularly of the Pauli exclusion principle and of space-charge effects, besides, being dependent on just the microscopic form of the transfer rate between the localized electronic states, it allows for the investigation of different microscopic scenarios in the organic, such as polaronic hopping, correlated energy levels, interaction with image charge, etc. The model allows for a separate analysis of the injection and the recombination currents. We find that the disorder, besides increasing the injection current, eliminates the possibility of observation of a Fowler-Nordheim injection current at zero temperature, and that it does not alter the Schottky barrier size of the zero-field thermionic injection current from the value based on the energy difference between the electrode Fermi level and the highest occupied molecular orbital/lowest unoccupied molecular orbital levels in the organic, but it makes the Arrhenius temperature dependence appear at larger temperatures. We investigate how the I(V ) characteristics of a device is affected by the presence of correlations in the site energy distribution and by the form of the internal hopping rate, specifically the Miller-Abrahams rate and the Marcus or small-polaron rate. We show that the disorder does not modify significantly the eβ√E field dependence of the net current due to the Schottky barrier lowering caused by the attraction between the charge and its image in the electrode.

  10. Master equation approach to charge injection and transport in organic insulators.

    PubMed

    Freire, José A; Voss, Grasiela

    2005-03-22

    We develop a master equation model of a disordered organic insulator sandwiched between metallic electrodes by treating as rate processes both the injection and the internal transport. We show how the master equation model allows for the inclusion of crucial correlation effects in the charge transport, particularly of the Pauli exclusion principle and of space-charge effects, besides, being dependent on just the microscopic form of the transfer rate between the localized electronic states, it allows for the investigation of different microscopic scenarios in the organic, such as polaronic hopping, correlated energy levels, interaction with image charge, etc. The model allows for a separate analysis of the injection and the recombination currents. We find that the disorder, besides increasing the injection current, eliminates the possibility of observation of a Fowler-Nordheim injection current at zero temperature, and that it does not alter the Schottky barrier size of the zero-field thermionic injection current from the value based on the energy difference between the electrode Fermi level and the highest occupied molecular orbital/lowest unoccupied molecular orbital levels in the organic, but it makes the Arrhenius temperature dependence appear at larger temperatures. We investigate how the I(V) characteristics of a device is affected by the presence of correlations in the site energy distribution and by the form of the internal hopping rate, specifically the Miller-Abrahams rate and the Marcus or small-polaron rate. We show that the disorder does not modify significantly the ebeta square root E field dependence of the net current due to the Schottky barrier lowering caused by the attraction between the charge and its image in the electrode. PMID:15836407

  11. 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

    SciTech Connect

    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{sup 2}/2+bx{sup 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.

  12. 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. PMID:27036434

  13. 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.

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

    PubMed

    Munsky, Brian; Khammash, Mustafa

    2006-01-28

    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 tau 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 tau 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 tau leaping methods. PMID:16460146

  15. 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. PMID:19210171

  16. 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).

  17. Quantum Statistical Mechanics

    NASA Astrophysics Data System (ADS)

    Schieve, William C.; Horwitz, Lawrence P.

    2009-04-01

    1. Foundations of quantum statistical mechanics; 2. Elementary examples; 3. Quantum statistical master equation; 4. Quantum kinetic equations; 5. Quantum irreversibility; 6. Entropy and dissipation: the microscopic theory; 7. Global equilibrium: thermostatics and the microcanonical ensemble; 8. Bose-Einstein ideal gas condensation; 9. Scaling, renormalization and the Ising model; 10. Relativistic covariant statistical mechanics of many particles; 11. Quantum optics and damping; 12. Entanglements; 13. Quantum measurement and irreversibility; 14. Quantum Langevin equation: quantum Brownian motion; 15. Linear response: fluctuation and dissipation theorems; 16. Time dependent quantum Green's functions; 17. Decay scattering; 18. Quantum statistical mechanics, extended; 19. Quantum transport with tunneling and reservoir ballistic transport; 20. Black hole thermodynamics; Appendix; Index.

  18. 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.

  19. 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.

  20. 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.

  1. Magic bases, metric ansaetze and generalized graph theories in the Virasoro master equation

    SciTech Connect

    Halpern, M.B.; Obers, N.A. )

    1991-11-15

    The authors define a class of magic Lie group bases in which the Virasoro master equation admits a class of simple metric ansaetze (g{sub metric}), whose structure is visible in the high-level expansion. When a magic basis is real on compact g, the corresponding g{sub metric} is a large system of unitary, generically irrational conformal field theories. Examples in this class include the graph-theory ansatz SO(n){sub diag} in the Cartesian basis of So(n) and the ansatz SU(n){sub metric} in the Pauli-like basis of SU(n). A new phenomenon is observed in the high-level comparison of SU(n){sub metric}: Due to the trigonometric structure constants of the Pauli-like basis, irrational central charge is clearly visible at finite order of the expansion. They also define the sine-area graphs of SU(n), which label the conformal field theories of SU(n){sub metric} and note that, in a similar fashion, each magic basis of g defines a generalize graph theory on g which labels the conformal field theories of g{sub metric}.

  2. Reduced master equation analysis of multiple-tunnel junction single-electron memory device

    NASA Astrophysics Data System (ADS)

    Jalil, M. B. A.; Wagner, M.

    2000-07-01

    We employ a master equation (ME) approach in the charge transport analysis across a uniform multiple-tunnel junction (MTJ) memory trap, using a much-reduced state list derived from circuit symmetry, and previous assumptions by Jensen and Martinis. This enables all significant single tunneling and higher-order cotunneling sequences to be accounted for, while avoiding the computational cost of the full ME method. The reduced ME method is conceptually simpler and yields greater accuracy, compared with previous approximations based on tunneling probabilities. For an MTJ trap with zero stray capacitance C0, the results obtained are found to agree very closely with the full ME results up to a temperature of T≈3T0/10, where T0=e2/kBC, whereas previous methods break down at T≈T0/10. Furthermore, unlike the earlier methods, the reduced ME approach can be applied to the realistic but less symmetric case of a trap with finite C0, and remains valid up to the trap's maximum operating temperature of T≈T0/100. Finally, our reduced ME results are in close agreement with available experimental data at T

  3. 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. PMID:27544081

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

    PubMed Central

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

    2015-01-01

    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. PMID:26865735

  5. Local error estimates for adaptive simulation of the reaction-diffusion master equation via operator splitting

    NASA Astrophysics Data System (ADS)

    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 were 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.

  6. Comparison of Boltzmann equations with quantum dynamics for scalar fields

    SciTech Connect

    Lindner, Manfred; Mueller, Markus Michael

    2006-06-15

    Boltzmann equations are often used to study the thermal evolution of particle reaction networks. Prominent examples are the computation of the baryon asymmetry of the universe and the evolution of the quark-gluon plasma after relativistic heavy ion collisions. However, Boltzmann equations are only a classical approximation of the quantum thermalization process which is described by the so-called Kadanoff-Baym equations. This raises the question how reliable Boltzmann equations are as approximations to the full Kadanoff-Baym equations. Therefore, we present in this paper a detailed comparison between the Kadanoff-Baym and Boltzmann equations in the framework of a scalar {phi}{sup 4} quantum field theory in 3+1 space-time dimensions. The obtained numerical solutions reveal significant discrepancies in the results predicted by both types of equations. Apart from quantitative discrepancies, on a qualitative level the universality respected by the Kadanoff-Baym equations is severely restricted in the case of Boltzmann equations. Furthermore, the Kadanoff-Baym equations strongly separate the time scales between kinetic and chemical equilibration. This separation of time scales is absent for the Boltzmann equation.

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

    PubMed

    Misra, A P; Shukla, P K

    2009-05-01

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

  8. 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. PMID:27575097

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

    SciTech Connect

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

    2009-05-15

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

  10. 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.

  11. 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.

  12. 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.

  13. Quantum Non-Markovian Langevin Equations and Transport Coefficients

    SciTech Connect

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

    2005-12-01

    Quantum diffusion equations featuring explicitly time-dependent transport coefficients are derived from generalized non-Markovian Langevin equations. Generalized fluctuation-dissipation relations and analytic expressions for calculating the friction and diffusion coefficients in nuclear processes are obtained. The asymptotic behavior of the transport coefficients and correlation functions for a damped harmonic oscillator that is linearly coupled in momentum to a heat bath is studied. The coupling to a heat bath in momentum is responsible for the appearance of the diffusion coefficient in coordinate. The problem of regression of correlations in quantum dissipative systems is analyzed.

  14. Kraus Operator-Sum Solution to the Master Equation Describing the Single-Mode Cavity Driven by an Oscillating External Field in the Heat Reservoir

    NASA Astrophysics Data System (ADS)

    Meng, Xiang-Guo; Wang, Ji-Suo; Gao, Hua-Chao

    2016-08-01

    Exploiting the thermo entangled state approach, we successfully solve the master equation for describing the single-mode cavity driven by an oscillating external field in the heat reservoir and then get the analytical time-evolution rule for the density operator in the infinitive Kraus operator-sum representation. It is worth noting that the Kraus operator M l, m is proved to be a trace-preserving quantum operation. As an application, the time-evolution for an initial coherent state ρ | β> = | β>< β| in such an environment is investigated, which shows that the initial coherent state decays to a new mixed state as a result of thermal noise, however the coherence can still be reserved for amplitude damping.

  15. 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.

  16. Derivation of the Drude conductivity from quantum kinetic equations

    NASA Astrophysics Data System (ADS)

    Kitamura, Hikaru

    2015-11-01

    The Drude formula of ac (frequency-dependent) electric conductivity has been established as a simple and practically useful model to understand the electromagnetic response of simple free-electron-like metals. In most textbooks of solid-state physics, the Drude formula is derived from either a classical equation of motion or the semiclassical Boltzmann transport equation. On the other hand, quantum-mechanical derivation of the Drude conductivity, which requires an appropriate treatment of phonon-assisted intraband transitions with small momentum transfer, has not been well documented except for the zero- or high-frequency case. Here, a lucid derivation of the Drude conductivity that covers the entire frequency range is presented by means of quantum kinetic equations in the density-matrix formalism. The derivation is straightforward so that advanced undergraduate students or early-year graduate students will be able to gain insight into the link between the microscopic Schrödinger equation and macroscopic transport.

  17. 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.

  18. Absorbing boundary conditions for relativistic quantum mechanics equations

    SciTech Connect

    Antoine, X.; Sater, J.; Fillion-Gourdeau, F.; Bandrauk, A.D.

    2014-11-15

    This paper is devoted to the derivation of absorbing boundary conditions for the Klein–Gordon and Dirac equations modeling quantum and relativistic particles subject to classical electromagnetic fields. Microlocal analysis is the main ingredient in the derivation of these boundary conditions, which are obtained in the form of pseudo-differential equations. Basic numerical schemes are derived and analyzed to illustrate the accuracy of the derived boundary conditions.

  19. 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.

  20. 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.

  1. 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

  2. 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

  3. 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

  4. 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…

  5. 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. PMID:21928964

  6. Quantum hydrodynamic model by moment closure of Wigner equation

    NASA Astrophysics Data System (ADS)

    Cai, Zhenning; Fan, Yuwei; Li, Ruo; Lu, Tiao; Wang, Yanli

    2012-10-01

    In this paper, we derive the quantum hydrodynamics models based on the moment closure of the Wigner equation. The moment expansion adopted is of the Grad type first proposed by Grad ["On the kinetic theory of rarefied gases," Commun. Pure Appl. Math. 2(4), 331-407 (1949), 10.1002/cpa.3160020403]. The Grad's moment method was originally developed for the Boltzmann equation. Recently, a regularization method for the Grad's moment system of the Boltzmann equation was proposed by Cai et al. [Commun. Pure Appl. Math. "Globally hyperbolic regularization of Grad's moment system" (in press)] to achieve the global hyperbolicity so that the local well-posedness of the moment system is attained. With the moment expansion of the Wigner function, the drift term in the Wigner equation has exactly the same moment representation as in the Boltzmann equation, thus the regularization applies. The moment expansion of the nonlocal Wigner potential term in the Wigner equation turns out to be a linear source term, which can only induce very mild growth of the solution. As a result, the local well-posedness of the regularized moment system for the Wigner equation remains as for the Boltzmann equation.

  7. 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.

  8. 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. PMID:23039692

  9. Determining phenomenological rate coefficients from a time-dependent, multiple-well master equation: "species reduction" at high temperatures.

    PubMed

    Miller, James A; Klippenstein, Stephen J

    2013-04-01

    In this article we discuss at length the determination of phenomenological rate coefficients from the solution to a time-dependent, multiple-well master equation. Both conservative and non-conservative formulations are considered. The emphasis is placed on how to handle the situation when a CSE (chemically significant eigenvalue of the transition matrix) merges with the quasi-continuum of IEREs (internal energy relaxation eigenvalues), indicating that one or more chemical reactions begin to take place on vibrational-rotational relaxation time scales. The methodology is illustrated with four examples. PMID:23435763

  10. 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.

  11. 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.

  12. Quantum lattice gas algorithm for quantum turbulence and vortex reconnection in the Gross-Pitaevskii equation

    NASA Astrophysics Data System (ADS)

    Vahala, George; Yepez, Jeffrey; Vahala, Linda

    2008-04-01

    The ground state wave function for a Bose Einstein condensate is well described by the Gross-Pitaevskii equation. A Type-II quantum algorithm is devised that is ideally parallelized even on a classical computer. Only 2 qubits are required per spatial node. With unitary local collisions, streaming of entangled states and a spatially inhomogeneous unitary gauge rotation one recovers the Gross-Pitaevskii equation. Quantum vortex reconnection is simulated - even without any viscosity or resistivity (which are needed in classical vortex reconnection).

  13. Quantum theory of rotational isomerism and Hill equation

    SciTech Connect

    Ugulava, A.; Toklikishvili, Z.; Chkhaidze, S.; Abramishvili, R.; Chotorlishvili, L.

    2012-06-15

    The process of rotational isomerism of linear triatomic molecules is described by the potential with two different-depth minima and one barrier between them. The corresponding quantum-mechanical equation is represented in the form that is a special case of the Hill equation. It is shown that the Hill-Schroedinger equation has a Klein's quadratic group symmetry which, in its turn, contains three invariant subgroups. The presence of these subgroups makes it possible to create a picture of energy spectrum which depends on a parameter and has many merging and branch points. The parameter-dependent energy spectrum of the Hill-Schroedinger equation, like Mathieu-characteristics, contains branch points from the left and from the right of the demarcation line. However, compared to the Mathieu-characteristics, in the Hill-Schroedinger equation spectrum the 'right' points are moved away even further for some distance that is the bigger, the bigger is the less deep well. The asymptotic wave functions of the Hill-Schroedinger equation for the energy values near the potential minimum contain two isolated sharp peaks indicating a possibility of the presence of two stable isomers. At high energy values near the potential maximum, the height of two peaks decreases, and between them there appear chaotic oscillations. This form of the wave functions corresponds to the process of isomerization.

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

    PubMed

    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. PMID:27494599

  15. 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.

  16. Quantum cascade laser master-oscillator power-amplifier with 1.5 W output power at 300 K.

    PubMed

    Menzel, Stefan; Diehl, Laurent; Pflügl, Christian; Goyal, Anish; Wang, Christine; Sanchez, Antonio; Turner, George; Capasso, Federico

    2011-08-15

    We report quantum cascade laser (QCL) master-oscillator power-amplifiers (MOPAs) at 300 K reaching output power of 1.5 W for tapered devices and 0.9 W for untapered devices. The devices display single-longitudinal-mode emission at λ = 7.26 µm and single-transverse-mode emission at TM(00). The maximum amplification factor is 12 dB for the tapered devices. PMID:21934985

  17. 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.

  18. Solutions of q-deformed equations with quantum conformal symmetry

    SciTech Connect

    Dobrev, V. K.; Kostadinov, B. S.; Petrov, S. T.

    1998-12-15

    We consider the construction of explicit solutions of a hierarchy of q-deformed equations which are (conditionally) quantum conformal invariant. We give two types of solutions--polynomial solutions and solutions in terms of q-deformation of the plane wave. We give a q-deformation of the plane wave as a formal power series in the noncommutative coordinates of q-Minkowski space-time and four-momenta. This q-plane wave has analogous properties to the classical one, in particular, it has the properties of q-Lorentz covariance, and it satisfies the q-d'Alembert equation on the q-Lorentz covariant momentum cone. On the other hand, this q-plane wave is not an exponent or q-exponent. Thus, it differs conceptually from the classical plane wave and may serve as a its regularization. Using this we give also solutions of the massless Dirac equation involving two conjugated q-plane waves--one for the neutrino, the other for the antineutrino. It is also interesting that the neutrino solutions are deformed only through the q-pane wave, while the prefactor is classical. Thus, we can speak of a definite left-right asymmetry of the quantum conformal deformation of the neutrino-antineutrino system.

  19. 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.

  20. 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. PMID:20866534

  1. Pauli equation for semiconductor quantum dot photoluminescence kinetics investigation

    NASA Astrophysics Data System (ADS)

    Turkov, Vadim K.; Leonov, Mikhail Y.; Rukhlenko, Ivan D.; Fedorov, Anatoly V.

    2012-11-01

    We develop a theory of secondary emission from a single quantum dot, when the lowest-energy states of its electron-hole pairs are involved in the photoluminescence process. For the sake of definiteness, our model allows for two states contributing to the luminescence. We analyze the dependency of secondary emission intensity on the energy gap between the states, while considering that the gap is determined by the quantum dot's size. An analytical expression for the time-dependent signal of thermalized luminescence is obtained using an analytical solution to the kinetic Pauli equation. This expression yields the signal of stationary luminescence as the spectral width of the excitation pulse tends to zero.

  2. 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.

  3. 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.

  4. 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. PMID:26319118

  5. 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.

  6. Dielectric function and plasmons in graphene: A self-consistent-field calculation within a Markovian master equation formalism

    NASA Astrophysics Data System (ADS)

    Karimi, F.; Davoody, A. H.; Knezevic, I.

    2016-05-01

    We introduce a method for calculating the dielectric function of nanostructures with an arbitrary band dispersion and Bloch wave functions. The linear response of a dissipative electronic system to an external electromagnetic field is calculated by a self-consistent-field approach within a Markovian master-equation formalism (SCF-MMEF) coupled with full-wave electromagnetic equations. The SCF-MMEF accurately accounts for several concurrent scattering mechanisms. The method captures interband electron-hole-pair generation, as well as the interband and intraband electron scattering with phonons and impurities. We employ the SCF-MMEF to calculate the dielectric function, complex conductivity, and loss function for supported graphene. From the loss-function maximum, we obtain plasmon dispersion and propagation length for different substrate types [nonpolar diamondlike carbon (DLC) and polar SiO2 and hBN], impurity densities, carrier densities, and temperatures. Plasmons on the two polar substrates are suppressed below the highest surface phonon energy, while the spectrum is broad on the nonpolar DLC. Plasmon propagation lengths are comparable on polar and nonpolar substrates and are on the order of tens of nanometers, considerably shorter than previously reported. They improve with fewer impurities, at lower temperatures, and at higher carrier densities.

  7. Comparison of Control Approaches in Genetic Regulatory Networks by Using Stochastic Master Equation Models, Probabilistic Boolean Network Models and Differential Equation Models and Estimated Error Analyzes

    NASA Astrophysics Data System (ADS)

    Caglar, Mehmet Umut; Pal, Ranadip

    2011-03-01

    Central dogma of molecular biology states that ``information cannot be transferred back from protein to either protein or nucleic acid''. However, this assumption is not exactly correct in most of the cases. There are a lot of feedback loops and interactions between different levels of systems. These types of interactions are hard to analyze due to the lack of cell level data and probabilistic - nonlinear nature of interactions. Several models widely used to analyze and simulate these types of nonlinear interactions. Stochastic Master Equation (SME) models give probabilistic nature of the interactions in a detailed manner, with a high calculation cost. On the other hand Probabilistic Boolean Network (PBN) models give a coarse scale picture of the stochastic processes, with a less calculation cost. Differential Equation (DE) models give the time evolution of mean values of processes in a highly cost effective way. The understanding of the relations between the predictions of these models is important to understand the reliability of the simulations of genetic regulatory networks. In this work the success of the mapping between SME, PBN and DE models is analyzed and the accuracy and affectivity of the control policies generated by using PBN and DE models is compared.

  8. Dynamic behavior of the quantum Zakharov-Kuznetsov equations in dense quantum magnetoplasmas

    SciTech Connect

    Zhen, Hui-Ling; Tian, Bo Wang, Yu-Feng; Zhong, Hui; Sun, Wen-Rong

    2014-01-15

    Quantum Zakharov-Kuznetsov (qZK) equation is found in a dense quantum magnetoplasma. Via the spectral analysis, we investigate the Hamiltonian and periodicity of the qZK equation. Using the Hirota method, we obtain the bilinear forms and N-soliton solutions. Asymptotic analysis on the two-soliton solutions shows that the soliton interaction is elastic. Figures are plotted to reveal the propagation characteristics and interaction between the two solitons. We find that the one soliton has a single peak and its amplitude is positively related to H{sub e}, while the two solitons are parallel when H{sub e} < 2, otherwise, the one soliton has two peaks and the two solitons interact with each other. Hereby, H{sub e} is proportional to the ratio of the strength of magnetic field to the electronic Fermi temperature. External periodic force on the qZK equation yields the chaotic motions. Through some phase projections, the process from a sequence of the quasi-period doubling to chaos can be observed. The chaotic behavior is observed since the power spectra are calculated, and the quasi-period doubling states of perturbed qZK equation are given. The final chaotic state of the perturbed qZK is obtained.

  9. Classical limit of relativistic quantum mechanical equations in the Foldy-Wouthuysen representation

    NASA Astrophysics Data System (ADS)

    Silenko, A. Ya.

    2013-03-01

    It is shown that, under the Wentzel-Kramers-Brillouin approximation conditions, using the Foldy-Wouthuysen (FW) representation allows the problem of finding a classical limit of relativistic quantum mechanical equations to be reduced to the replacement of operators in the Hamiltonian and quantum mechanical equations of motion by the respective classical quantities.

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

    PubMed Central

    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. PMID:26930199