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Sample records for quantum master equations

  1. 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.

  2. Master equation for a quantum particle in a gas.

    PubMed

    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. Quantum Markovian master equation for scattering from surfaces.

    PubMed

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

    2014-01-01

    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. PMID:24410218

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

    PubMed

    Budini, Adrián A

    2014-01-01

    In this paper we demonstrate that two commonly used phenomenological post-Markovian quantum master equations can be derived without using any perturbative approximation. A system coupled to an environment characterized by self-classical configurational fluctuations, the latter obeying a Markovian dynamics, defines the underlying physical model. Both Shabani-Lidar equation [A. Shabani and D. A. Lidar, Phys. Rev. A 71, 020101(R) (2005)] and its associated approximated integrodifferential kernel master equation are obtained by tracing out two different bipartite Markovian Lindblad dynamics where the environment fluctuations are taken into account by an ancilla system. Furthermore, conditions under which the non-Markovian system dynamics can be unraveled in terms of an ensemble of measurement trajectories are found. In addition, a non-Markovian quantum jump approach is formulated. Contrary to recent analysis [L. Mazzola, E. M. Laine, H. P. Breuer, S. Maniscalco, and J. Piilo, Phys. Rev. A 81, 062120 (2010)], we also demonstrate that these master equations, even with exponential memory functions, may lead to non-Markovian effects such as an environment-to-system backflow of information if the Hamiltonian system does not commutate with the dissipative dynamics. PMID:24580212

  5. Transport in molecular states language: Generalized quantum master equation approach

    NASA Astrophysics Data System (ADS)

    Esposito, Massimiliano; Galperin, Michael

    2009-05-01

    A simple scheme, capable of treating transport in molecular junctions in the language of many-body states, is presented. By introducing an ansatz in Liouville space, similar to the generalized Kadanoff-Baym approximation, a quantum master equation (QME)-like expression is derived starting from the exact equation of motion for Hubbard operators. Using an effective Liouville space propagation, a dressing similar to the standard diagrammatic one is proposed. The scheme is compared to the standard QME approach and its applicability to transport calculations is discussed.

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

    NASA Astrophysics Data System (ADS)

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

    2016-08-01

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

  7. 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

  8. 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.

  9. 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.

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

    SciTech Connect

    Ban, Masashi

    2009-12-15

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

  11. Some implications of superconducting quantum interference to the application of master equations in engineering quantum technologies

    NASA Astrophysics Data System (ADS)

    Duffus, S. N. A.; Bjergstrom, K. N.; Dwyer, V. M.; Samson, J. H.; Spiller, T. P.; Zagoskin, A. M.; Munro, W. J.; Nemoto, Kae; Everitt, M. J.

    2016-08-01

    In this paper we consider the modeling and simulation of open quantum systems from a device engineering perspective. We derive master equations at different levels of approximation for a superconducting quantum interference device (SQUID) ring coupled to an ohmic bath. We demonstrate that the master equations we consider produce decoherences that are qualitatively and quantitatively dependent on both the level of approximation and the ring's external flux bias. We discuss the issues raised when seeking to obtain Lindbladian dissipation and show, in this case, that the external flux (which may be considered to be a control variable in some applications) is not confined to the Hamiltonian, as often assumed in quantum control, but also appears in the Lindblad terms.

  12. 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.

  13. 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.

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

    PubMed

    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)PLEEE81539-375510.1103/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)PLEEE81539-375510.1103/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. PMID:26871044

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

    PubMed

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

    2015-12-01

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

  17. Calculating work in adiabatic two-level quantum Markovian master equations: a characteristic function method.

    PubMed

    Liu, Fei

    2014-09-01

    We present a characteristic function method to calculate the probability density functions of the inclusive work in adiabatic two-level quantum Markovian master equations. These systems are steered by some slowly varying parameters and the dissipations may depend on time. Our theory is based on the interpretation of the quantum jump for the master equations. In addition to the calculation, we also find that the fluctuation properties of the work can be described by the symmetry of the characteristic functions, which is exactly the same as in the case of isolated systems. A periodically driven two-level model is used to demonstrate the method. PMID:25314409

  18. 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.

  19. 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.

  20. 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.

  1. 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.

  2. 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.

  3. 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.

  4. 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.

  5. 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.

  6. 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

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

    PubMed

    Yang, Lei; Devi, Murali; Jang, Seogjoo

    2012-07-14

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

  8. 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.

  9. On the quantum master equation for Bardeen-Cooper-Schrieffer pairing models

    NASA Astrophysics Data System (ADS)

    Huang, C. F.; Huang, K.-N.

    2007-03-01

    A master equation symmetric with respect to particles and holes has been introduced for systems composed of non-interacting identical fermions. [C. F. Huang and K. -N. Huang Chinese J. Phys. 42, 221 (2004); R. Gebauer R and R. Car R Phys. Rev. B 70, 125324 (2004).] Extensions to such an equation, in fact, can be obtained by incorporating two anti-hermitian terms for the lifetimes of particles and holes to construct the quantum relaxation term. In this poster, we focus on the extended equation for the interacting Fermi systems modeled by Bardeen- Cooper-Schrieffer (BCS) pairing theory. A constraint on the relaxation term is taken into account to preserve the pairing relation. Such a constraint, in fact, is also important when the coupling between quasiparticles and quasiholes is introduced to unify the BCS and antiferromagnetic/ferromagnetic models.

  10. 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.

  11. 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.

  12. 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.

  13. 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.

  14. 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

  15. 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.

  16. 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.

  17. 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.

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

    PubMed

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

    2015-03-01

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

  19. 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.

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

    NASA Astrophysics Data System (ADS)

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

    2016-09-01

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

  1. 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.

  2. 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.

  3. 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.

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

    PubMed

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

    2013-02-22

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

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

    SciTech Connect

    Ban, Masashi; Kitajima, Sachiko; Shibata, Fumiaki

    2007-08-15

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

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

    PubMed

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

    2013-01-01

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

  7. 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.

  8. Theoretical study on exciton recurrence motion in anthracene dimer using the Ab initio MO-CI based quantum master equation approach.

    PubMed

    Kishi, Ryohei; Nakano, Masayoshi; Minami, Takuya; Fukui, Hitoshi; Nagai, Hiroshi; Yoneda, Kyohei; Takahashi, Hideaki

    2009-05-01

    We apply the ab initio molecular orbital (MO)-configuration interaction (CI) based quantum master equation (MOQME) method to the investigation of ultrafast exciton dynamics in an anthracene dimer modeled after anthracenophane, which is experimentally found to exhibit an oscillatory signal of fluorescence anisotropy decay. Two low-lying near-degenerate one-photon allowed excited states with a slight energy difference (42 cm(-1)) are obtained at the CIS/6-31G** level of approximation using full valence pi-orbitals. The time evolution of reduced exciton density matrices is performed by numerically solving the quantum master equation. After the creation of a superposition state of these near-degenerate states by irradiating a near-resonant laser field, we observe two kinds of oscillatory behaviors of polarizations: field-induced polarizations with faster periods, and amplitude oscillations of x- and z-polarizations, P(x) and P(z), with a slower period, in which the amplitudes of P(x) and P(z) attain maximum alternately. The latter behavior turns out to be associated with an oscillatory exciton motion between the two monomers, i.e., exciton recurrence motion, using the dynamic exciton expression based on the polarization density. From the analysis of contribution to the exciton distributions, such exciton recurrence motion is found to be characterized by both the difference in eigenfrequencies between the two near-degenerate states excited by the laser field and the relative phases among the frontier MOs primarily contributing to the near-degenerate states.

  9. A closure scheme for chemical master equations.

    PubMed

    Smadbeck, Patrick; Kaznessis, Yiannis N

    2013-08-27

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

  10. 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.

  11. 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.

  12. 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.

  13. 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.

  14. 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)].

  15. Master equation for an oscillator coupled to the electromagnetic field

    SciTech Connect

    Ford, G.W. |; Lewis, J.T.; OConnell, R.F. |

    1996-12-01

    The macroscopic description of a quantum oscillator with linear passive dissipation is formulated in terms of a master equation for the reduced density matrix. The procedure used is based on the asymptotic methods of nonlinear dynamics, which enables one to obtain an expression for the general term in the weak coupling expansion. For the special example of a charged oscillator interacting with the electromagnetic field, an explicit form of the master equation through third order in this expansion is obtained. This form differs from that generally obtained using the rotating wave approximation in that there is no electromagnetic (Lamb) shift and that an explicit expression is given for the decay rate. Copyright {copyright} 1996 Academic Press, Inc.

  16. Sufficient conditions for a memory-kernel master equation

    NASA Astrophysics Data System (ADS)

    Chruściński, Dariusz; Kossakowski, Andrzej

    2016-08-01

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

  17. 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.

  18. 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.

  19. 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.

  20. A master functional for quantum field theory

    NASA Astrophysics Data System (ADS)

    Anselmi, Damiano

    2013-04-01

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

  1. 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

  2. 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.

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

    NASA Astrophysics Data System (ADS)

    Gituliar, Oleksandr

    2016-02-01

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

  4. 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.

  5. 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…

  6. 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.

  7. IKT for quantum hydrodynamic equations

    NASA Astrophysics Data System (ADS)

    Tessarotto, Massimo; Ellero, Marco; Nicolini, Piero

    2007-11-01

    A striking feature of standard quantum mechanics (SQM) is its analogy with classical fluid dynamics. In fact, it is well-known that the Schr"odinger equation is equivalent to a closed set of partial differential equations for suitable real-valued functions of position and time (denoted as quantum fluid fields) [Madelung, 1928]. In particular, the corresponding quantum hydrodynamic equations (QHE) can be viewed as the equations of a classical compressible and non-viscous fluid, endowed with potential velocity and quantized velocity circulation. In this reference, an interesting theoretical problem, in its own right, is the construction of an inverse kinetic theory (IKT) for such a type of fluids. In this note we intend to investigate consequences of the IKT recently formulated for QHE [M.Tessarotto et al., Phys. Rev. A 75, 012105 (2007)]. In particular a basic issue is related to the definition of the quantum fluid fields.

  8. A derivation of the master equation from path entropy maximization

    PubMed Central

    Lee, Julian; Pressé, Steve

    2012-01-01

    The master equation and, more generally, Markov processes are routinely used as models for stochastic processes. They are often justified on the basis of randomization and coarse-graining assumptions. Here instead, we derive nth-order Markov processes and the master equation as unique solutions to an inverse problem. We find that when constraints are not enough to uniquely determine the stochastic model, an nth-order Markov process emerges as the unique maximum entropy solution to this otherwise underdetermined problem. This gives a rigorous alternative for justifying such models while providing a systematic recipe for generalizing widely accepted stochastic models usually assumed to follow from the first principles. PMID:22920099

  9. Scattering Theory for Lindblad Master Equations

    NASA Astrophysics Data System (ADS)

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

    2016-08-01

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

  10. 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.

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

    PubMed

    Smadbeck, Patrick; Kaznessis, Yiannis N

    2015-01-01

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

  12. Maxwell boundary conditions imply non-Lindblad master equation

    NASA Astrophysics Data System (ADS)

    Bamba, Motoaki; Imoto, Nobuyuki

    2016-09-01

    From the Hamiltonian connecting the inside and outside of a Fabry-Pérot cavity, which is derived from the Maxwell boundary conditions at a mirror of the cavity, a master equation of a non-Lindblad form is derived when the cavity embeds matters, although we can transform it to the Lindblad form by performing the rotating-wave approximation to the connecting Hamiltonian. We calculate absorption spectra by these Lindblad and non-Lindblad master equations and also by the Maxwell boundary conditions in the framework of the classical electrodynamics, which we consider the most reliable approach. We found that, compared to the Lindblad master equation, the absorption spectra by the non-Lindblad one agree better with those by the Maxwell boundary conditions. Although the discrepancy is highlighted only in the ultrastrong light-matter interaction regime with a relatively large broadening, the master equation of the non-Lindblad form is preferable rather than of the Lindblad one for pursuing the consistency with the classical electrodynamics.

  13. Limitations on the utility of exact master equations

    SciTech Connect

    Ford, G.W.; O'Connell, R.F. . E-mail: oconnell@phys.lsu.edu

    2005-10-01

    The low temperature solution of the exact master equation for an oscillator coupled to a linear passive heat bath is known to give rise to serious divergences. We now show that, even in the high temperature regime, problems also exist, notably the fact that the density matrix is not necessarily positive.

  14. 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

  15. 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.

  16. Stochastic simulation algorithm for the quantum linear Boltzmann equation.

    PubMed

    Busse, Marc; Pietrulewicz, Piotr; Breuer, Heinz-Peter; Hornberger, Klaus

    2010-08-01

    We develop a Monte Carlo wave function algorithm for the quantum linear Boltzmann equation, a Markovian master equation describing the quantum motion of a test particle interacting with the particles of an environmental background gas. The algorithm leads to a numerically efficient stochastic simulation procedure for the most general form of this integrodifferential equation, which involves a five-dimensional integral over microscopically defined scattering amplitudes that account for the gas interactions in a nonperturbative fashion. The simulation technique is used to assess various limiting forms of the quantum linear Boltzmann equation, such as the limits of pure collisional decoherence and quantum Brownian motion, the Born approximation, and the classical limit. Moreover, we extend the method to allow for the simulation of the dissipative and decohering dynamics of superpositions of spatially localized wave packets, which enables the study of many physically relevant quantum phenomena, occurring e.g., in the interferometry of massive particles.

  17. Dependence of kinetic friction on velocity: master equation approach.

    PubMed

    Braun, O M; Peyrard, M

    2011-04-01

    We investigate the velocity dependence of kinetic friction with a model that makes minimal assumptions on the actual mechanism of friction so that it can be applied at many scales, provided the system involves multicontact friction. Using a recently developed master equation approach, we investigate the influence of two concurrent processes. First, at a nonzero temperature, thermal fluctuations allow an activated breaking of contacts that are still below the threshold. As a result, the friction force monotonically increases with velocity. Second, the aging of contacts leads to a decrease of the friction force with velocity. Aging effects include two aspects: the delay in contact formation and aging of a contact itself, i.e., the change of its characteristics with the duration of stationary contact. All these processes are considered simultaneously with the master equation approach, giving a complete dependence of the kinetic friction force on the driving velocity and system temperature, provided the interface parameters are known.

  18. 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.

  19. 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.

  20. 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.

  1. 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

  2. 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.

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

    PubMed

    Hellander, Stefan; Petzold, Linda

    2016-01-01

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

  4. Integration of quantum hydrodynamical equation

    NASA Astrophysics Data System (ADS)

    Ulyanova, Vera G.; Sanin, Andrey L.

    2007-04-01

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

  5. 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.

  6. 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

  7. 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

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

    NASA Astrophysics Data System (ADS)

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

    2014-08-01

    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.

  9. 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.

  10. Adaptive aggregation method for the Chemical Master Equation.

    PubMed

    Zhang, Jingwei; Watson, Layne T; Cao, Yang

    2009-01-01

    One important aspect of biological systems such as gene regulatory networks and protein-protein interaction networks is the stochastic nature of interactions between chemical species. Such stochastic behaviour can be accurately modelled by the Chemical Master Equation (CME). However, the CME usually imposes intensive computational requirements when used to characterise molecular biological systems. The major challenge comes from the curse of dimensionality, which has been tackled by a few research papers. The essential goal is to aggregate the system efficiently with limited approximation errors. This paper presents an adaptive way to implement the aggregation process using information collected from Monte Carlo simulations. Numerical results show the effectiveness of the proposed algorithm.

  11. Extended master equation models for molecular communication networks.

    PubMed

    Chou, Chun Tung

    2013-06-01

    We consider molecular communication networks consisting of transmitters and receivers distributed in a fluidic medium. In such networks, a transmitter sends one or more signaling molecules, which are diffused over the medium, to the receiver to realize the communication. In order to be able to engineer synthetic molecular communication networks, mathematical models for these networks are required. This paper proposes a new stochastic model for molecular communication networks called reaction-diffusion master equation with exogenous input (RDMEX). The key idea behind RDMEX is to model the transmitters as time series of signaling molecule counts, while diffusion in the medium and chemical reactions at the receivers are modeled as Markov processes using master equation. An advantage of RDMEX is that it can readily be used to model molecular communication networks with multiple transmitters and receivers. For the case where the reaction kinetics at the receivers is linear, we show how RDMEX can be used to determine the mean and covariance of the receiver output signals, and derive closed-form expressions for the mean receiver output signal of the RDMEX model. These closed-form expressions reveal that the output signal of a receiver can be affected by the presence of other receivers. Numerical examples are provided to demonstrate the properties of the model.

  12. 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.

  13. Generalized master equations for non-Poisson dynamics on networks.

    PubMed

    Hoffmann, Till; Porter, Mason A; Lambiotte, Renaud

    2012-10-01

    The traditional way of studying temporal networks is to aggregate the dynamics of the edges to create a static weighted network. This implicitly assumes that the edges are governed by Poisson processes, which is not typically the case in empirical temporal networks. Accordingly, we examine the effects of non-Poisson inter-event statistics on the dynamics of edges, and we apply the concept of a generalized master equation to the study of continuous-time random walks on networks. We show that this equation reduces to the standard rate equations when the underlying process is Poissonian and that its stationary solution is determined by an effective transition matrix whose leading eigenvector is easy to calculate. We conduct numerical simulations and also derive analytical results for the stationary solution under the assumption that all edges have the same waiting-time distribution. We discuss the implications of our work for dynamical processes on temporal networks and for the construction of network diagnostics that take into account their nontrivial stochastic nature.

  14. Generalized master equations for non-Poisson dynamics on networks

    NASA Astrophysics Data System (ADS)

    Hoffmann, Till; Porter, Mason A.; Lambiotte, Renaud

    2012-10-01

    The traditional way of studying temporal networks is to aggregate the dynamics of the edges to create a static weighted network. This implicitly assumes that the edges are governed by Poisson processes, which is not typically the case in empirical temporal networks. Accordingly, we examine the effects of non-Poisson inter-event statistics on the dynamics of edges, and we apply the concept of a generalized master equation to the study of continuous-time random walks on networks. We show that this equation reduces to the standard rate equations when the underlying process is Poissonian and that its stationary solution is determined by an effective transition matrix whose leading eigenvector is easy to calculate. We conduct numerical simulations and also derive analytical results for the stationary solution under the assumption that all edges have the same waiting-time distribution. We discuss the implications of our work for dynamical processes on temporal networks and for the construction of network diagnostics that take into account their nontrivial stochastic nature.

  15. 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.

  16. Reaction-diffusion master equation in the microscopic limit

    NASA Astrophysics Data System (ADS)

    Hellander, Stefan; Hellander, Andreas; Petzold, Linda

    2012-04-01

    Stochastic modeling of reaction-diffusion kinetics has emerged as a powerful theoretical tool in the study of biochemical reaction networks. Two frequently employed models are the particle-tracking Smoluchowski framework and the on-lattice reaction-diffusion master equation (RDME) framework. As the mesh size goes from coarse to fine, the RDME initially becomes more accurate. However, recent developments have shown that it will become increasingly inaccurate compared to the Smoluchowski model as the lattice spacing becomes very fine. Here we give a general and simple argument for why the RDME breaks down. Our analysis reveals a hard limit on the voxel size for which no local RDME can agree with the Smoluchowski model and lets us quantify this limit in two and three dimensions. In this light we review and discuss recent work in which the RDME has been modified in different ways in order to better agree with the microscale model for very small voxel sizes.

  17. Catchment residence and travel time distributions: The master equation

    NASA Astrophysics Data System (ADS)

    Botter, Gianluca; Bertuzzo, Enrico; Rinaldo, Andrea

    2011-06-01

    The probability density functions (pdf's) of travel and residence times are key descriptors of the mechanisms through which catchments retain and release old and event water, transporting solutes to receiving water bodies. In this paper we analyze theoretically such pdf's, whose proper characterization reveals important conceptual and practical differences. A general stochastic framework applicable to arbitrary catchment control volumes is adopted, where time-variable precipitation, evapotranspiration and discharge are assumed to be the major hydrological drivers. The master equation for the residence time pdf is derived and solved analytically, providing expressions for travel and residence time pdf's as a function of input/output fluxes and of the relevant mixing. Our solutions suggest intrinsically time-variant travel and residence time pdf's through a direct dependence on hydrological forcings and soil-vegetation dynamics. The proposed framework integrates age-dating and tracer hydrology techniques, and provides a coherent framework for catchment transport models based on travel times.

  18. Fast adaptive uniformisation of the chemical master equation.

    PubMed

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

    2010-11-01

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

  19. Force spectroscopy of single multidomain biopolymers: A master equation approach

    NASA Astrophysics Data System (ADS)

    Braun, O.; Seifert, U.

    2005-09-01

    Experiments using atomic force microscopy for unfolding single multidomain biopolymers cover a broad range of time scales from equilibrium to non-equilibrium. A master equation approach allows to identify and treat coherently three dynamical regimes for increasing linear ramp velocity: i) an equilibrium regime, ii) a transient regime where refolding events still occur, and iii) a saw-tooth regime without any refolding events. For each regime, analytical approximations are derived and compared to numerically investigated examples. We analyze in the framework of this model also a periodic experimental protocol instead of a linear ramp. In this case, a major simplification arises if the dynamics can be restricted to an effectively two-dimensional subspace. For transitions with an intermediate meta-stable state, like Immunoglobulin27, a refined model allows to extract previously unknown molecular parameters related to this meta-stable state.

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

    PubMed Central

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

    2014-01-01

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

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

    PubMed

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

    2014-01-01

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

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

    PubMed

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

    2014-01-01

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

  3. 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.

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

    NASA Astrophysics Data System (ADS)

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

    2016-10-01

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

  5. Quantum oblivion: A master key for many quantum riddles

    NASA Astrophysics Data System (ADS)

    Elitzur, Avshalom C.; Cohen, Eliahu

    2014-02-01

    A simple quantum interaction is analyzed, where the paths of two superposed particles asymmetrically cross, while a detector set to detect an interaction between them remains silent. Despite this negative result, the particles' states leave no doubt that a peculiar interaction has occurred: One particle's momentum is changed while the other's remains unaffected, in apparent violation of momentum conservation. Revisiting the foundations of the standard quantum measurement process offers the resolution. Prior to the macroscopic recording of no interaction, a brief critical interval (CI) prevails, during which the particles and the detector's pointer form a subtle entanglement which immediately dissolves. It is this self-cancellation, henceforth "quantum oblivion (QO)," that lies at the basis of some well-known intriguing quantum effects. Such is interaction-free measurement (IFM)1 and its more paradoxical variants like Hardy's Paradox2 and the quantum liar paradox.3 Even the Aharonov-Bohm (AB) effect4 and weak measurement (WM)5 turn out to belong to this group. We next study interventions within the CI that produce some other peculiar effects. Finally, we discuss some of the conceptual issues involved. Under a greater time-resolution of the CI, some non-local phenomena turn out to be local. Momentum is conserved due to the quantum uncertainties inflicted by the particle-pointer interaction, which sets the experiment's final boundary condition.

  6. Maxwell's equations, quantum physics and the quantum graviton

    NASA Astrophysics Data System (ADS)

    Gersten, Alexander; Moalem, Amnon

    2011-12-01

    Quantum wave equations for massless particles and arbitrary spin are derived by factorizing the d'Alembertian operator. The procedure is extensively applied to the spin one photon equation which is related to Maxwell's equations via the proportionality of the photon wavefunction Ψ to the sum E + iB of the electric and magnetic fields. Thus Maxwell's equations can be considered as the first quantized one-photon equation. The photon wave equation is written in two forms, one with additional explicit subsidiary conditions and second with the subsidiary conditions implicitly included in the main equation. The second equation was obtained by factorizing the d'Alembertian with 4×4 matrix representation of "relativistic quaternions". Furthermore, scalar Lagrangian formalism, consistent with quantization requirements is developed using derived conserved current of probability and normalization condition for the wavefunction. Lessons learned from the derivation of the photon equation are used in the derivation of the spin two quantum equation, which we call the quantum graviton. Quantum wave equation with implicit subsidiary conditions, which factorizes the d'Alembertian with 8×8 matrix representation of relativistic quaternions, is derived. Scalar Lagrangian is formulated and conserved probability current and wavefunction normalization are found, both consistent with the definitions of quantum operators and their expectation values. We are showing that the derived equations are the first quantized equations of the photon and the graviton.

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

    PubMed

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

    2012-06-21

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

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

    NASA Astrophysics Data System (ADS)

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

    2012-06-01

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

  9. Symmetric and antisymmetric forms of the Pauli master equation

    NASA Astrophysics Data System (ADS)

    Klimenko, A. Y.

    2016-07-01

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

  10. 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

  11. Multi-time equations, classical and quantum

    PubMed Central

    Petrat, Sören; Tumulka, Roderich

    2014-01-01

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

  12. 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

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

    PubMed Central

    Cao, Youfang; Terebus, Anna; Liang, Jie

    2016-01-01

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

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

    PubMed

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

    2015-12-21

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

  15. 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.

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

    PubMed

    Horowitz, Jordan M

    2015-07-28

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

  17. 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.

  18. Similarity reduction, nonlocal and master symmetries of sixth order Korteweg-deVries equation

    NASA Astrophysics Data System (ADS)

    Sahadevan, R.; Nalinidevi, L.

    2009-05-01

    A systematic investigation to derive the Lie point symmetries, nonlocal and master symmetries of sixth order Korteweg-de Vries equation (KdV6) is presented. Using the obtained point symmetries, similarity reductions are derived and constructed their particular solutions wherever possible. It is shown that KdV6 admits infinitely many nonlocal and master symmetries. The existence of infinitely many master symmetries ensures that KdV6 is completely integrable.

  19. 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.

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

    NASA Astrophysics Data System (ADS)

    Kurt, Arzu; Eryigit, Resul

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

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

    PubMed

    Jenkinson, Garrett; Goutsias, John

    2013-05-28

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

  2. 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.

  3. 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.

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

    PubMed

    Dziekan, P; Lemarchand, A; Nowakowski, B

    2011-08-28

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

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

    PubMed

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

    2010-08-01

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

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

    SciTech Connect

    Ban, Masashi; Kitajima, Sachiko; Shibata, Fumiaki

    2010-08-15

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

  7. 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.

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

    PubMed

    Dziekan, P; Lemarchand, A; Nowakowski, B

    2012-02-01

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

  9. 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.

  10. 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

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

    PubMed

    Liang, Jie; Qian, Hong

    2010-01-01

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

  12. 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

  13. Kinetic Approach for Quantum Hydrodynamic Equations

    NASA Astrophysics Data System (ADS)

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

    2008-12-01

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

  14. 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.

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

    PubMed

    Smith, Stephen; Shahrezaei, Vahid

    2015-06-01

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

  16. 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

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

    NASA Astrophysics Data System (ADS)

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

    2010-08-01

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

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

    PubMed Central

    2012-01-01

    Background Stochastic biochemical reaction networks are commonly modelled by the chemical master equation, and can be simulated as first order linear differential equations through a finite state projection. Due to the very high state space dimension of these equations, numerical simulations are computationally expensive. This is a particular problem for analysis tasks requiring repeated simulations for different parameter values. Such tasks are computationally expensive to the point of infeasibility with the chemical master equation. Results In this article, we apply parametric model order reduction techniques in order to construct accurate low-dimensional parametric models of the chemical master equation. These surrogate models can be used in various parametric analysis task such as identifiability analysis, parameter estimation, or sensitivity analysis. As biological examples, we consider two models for gene regulation networks, a bistable switch and a network displaying stochastic oscillations. Conclusions The results show that the parametric model reduction yields efficient models of stochastic biochemical reaction networks, and that these models can be useful for systems biology applications involving parametric analysis problems such as parameter exploration, optimization, estimation or sensitivity analysis. PMID:22748204

  19. 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.

  20. 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

  1. Calogero-Sutherland model and Quantum Benjamin-Ono Equation

    NASA Astrophysics Data System (ADS)

    Abanov, Alexander G.; Wiegmann, Paul B.

    2005-03-01

    Collective field theory for Calogero-Sutherland model represents particles with fractional statistics in terms of holomorphic bosonic field made out of the density and velocity fields. We identify an operator equation of motion for this bosonic field with a quantum deformation of a known classical Benjamin-Ono equation. The latter equation is integrable and the same is true for its quantum version. The inverse scattering transform for the classical Benjamin-Ono equation can be extended to its quantum analog. Soliton solutions of quantum Benjamin- Ono equation correspond to particle and hole excitations of Calogero- Sutherland model.

  2. Exact semiclassical wave equation for stochastic quantum optics

    NASA Astrophysics Data System (ADS)

    Diósi, Lajos

    1996-02-01

    Semiclassical (stochastic) wave equations are proposed for the coupled dynamics of atomic quantum states and semiclassical radiation field. All relevant predictions of standard unitary quantum dynamics are exactly reproducible in the framework of the stochastic wave equation model. We stress in such a way that the concept of stochastic wave equations is not to be restricted to the widely used Markovian approximation.

  3. 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.

  4. 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.

  5. 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.

  6. Qubit-mediated energy transfer between thermal reservoirs: Beyond the Markovian master equation

    NASA Astrophysics Data System (ADS)

    Segal, Dvira

    2013-05-01

    We study qubit-mediated energy transfer between two electron reservoirs by adopting a numerically exact influence functional path-integral method. This nonperturbative technique allows us to study the system's dynamics beyond the weak coupling limit. Our simulations for the energy current indicate that perturbative-Markovian master equation predictions significantly deviate from exact numerical results already at intermediate coupling πραj,j'≳0.4, where ρ is the metal (Fermi sea) density of states, taken as a constant, and αj,j' is the scattering potential energy of electrons, between the j and j' states. Perturbative Markovian master equation techniques should be therefore used with caution beyond the strictly weak subsystem-bath coupling limit, especially when a quantitative knowledge of transport characteristics is desired.

  7. 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.

  8. 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.

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

    PubMed

    Smith, Stephen; Grima, Ramon

    2016-05-01

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

  10. 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.

  11. 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.

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

    NASA Astrophysics Data System (ADS)

    Dittrich, B.; Thiemann, T.

    2006-02-01

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

  13. 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.

  14. Neutrino quantum kinetic equations: The collision term

    NASA Astrophysics Data System (ADS)

    Blaschke, Daniel N.; Cirigliano, Vincenzo

    2016-08-01

    We derive the collision term relevant for neutrino quantum kinetic equations in the early universe and compact astrophysical objects, displaying its full matrix structure in both flavor and spin degrees of freedom. We include in our analysis neutrino-neutrino processes, scattering and annihilation with electrons and positrons, and neutrino scattering off nucleons (the latter in the low-density limit). After presenting the general structure of the collision terms, we take two instructive limiting cases. The one-flavor limit highlights the structure in helicity space and allows for a straightforward interpretation of the off-diagonal entries in terms of the product of scattering amplitudes of the two helicity states. 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.

  15. 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

  16. 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.

  17. 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.

  18. 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

  19. 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.

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

    PubMed

    Kim, Young C; Hummer, Gerhard

    2012-04-01

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

  1. 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.

  2. 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

  3. 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.

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

    PubMed

    Dinh, Khanh N; Sidje, Roger B

    2016-05-13

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

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

    PubMed

    Vo, Huy D; Sidje, Roger B

    2016-04-29

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

  6. 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.

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

    PubMed

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

    2005-08-01

    We analyze an ideal-gas-like model of a trading market with quenched random saving factors for its agents and show that the steady state income (m) distribution P(m) in the model has a power law tail with Pareto index nu exactly equal to unity, confirming the earlier numerical studies on this model. The analysis starts with the development of a master equation for the time development of P(m) . Precise solutions are then obtained in some special cases. PMID:16196663

  8. 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.

  9. 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.

  10. Reduction and solution of the chemical master equation using time scale separation and finite state projection.

    PubMed

    Peles, Slaven; Munsky, Brian; Khammash, Mustafa

    2006-11-28

    The dynamics of chemical reaction networks often takes place on widely differing time scales--from the order of nanoseconds to the order of several days. This is particularly true for gene regulatory networks, which are modeled by chemical kinetics. Multiple time scales in mathematical models often lead to serious computational difficulties, such as numerical stiffness in the case of differential equations or excessively redundant Monte Carlo simulations in the case of stochastic processes. We present a model reduction method for study of stochastic chemical kinetic systems that takes advantage of multiple time scales. The method applies to finite projections of the chemical master equation and allows for effective time scale separation of the system dynamics. We implement this method in a novel numerical algorithm that exploits the time scale separation to achieve model order reductions while enabling error checking and control. We illustrate the efficiency of our method in several examples motivated by recent developments in gene regulatory networks.

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

    PubMed

    Jahnke, Tobias; Huisinga, Wilhelm

    2008-11-01

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

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

    NASA Astrophysics Data System (ADS)

    Bayati, Basil S.; Eckhoff, Philip A.

    2012-12-01

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

  13. 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.

  14. 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.

  15. Rate equation modelling and investigation of quantum cascade detector characteristics

    NASA Astrophysics Data System (ADS)

    Saha, Sumit; Kumar, Jitendra

    2016-10-01

    A simple precise transport model has been proposed using rate equation approach for the characterization of a quantum cascade detector. The resonant tunneling transport is incorporated in the rate equation model through a resonant tunneling current density term. All the major scattering processes are included in the rate equation model. The effect of temperature on the quantum cascade detector characteristics has been examined considering the temperature dependent band parameters and the carrier scattering processes. Incorporation of the resonant tunneling process in the rate equation model improves the detector performance appreciably and reproduces the detector characteristics within experimental accuracy.

  16. 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.

  17. 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.

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

    PubMed

    Saitoh, Kuniyasu; Magnanimo, Vanessa; Luding, Stefan

    2015-02-01

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

  19. 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.

  20. 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.

  1. 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.

  2. 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.

  3. 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.

  4. Quantum Hydrodynamics, the Quantum Benjamin-Ono Equation, and the Calogero Model

    NASA Astrophysics Data System (ADS)

    Abanov, Alexander G.; Wiegmann, Paul B.

    2005-08-01

    Collective field theory for the Calogero model represents particles with fractional statistics in terms of hydrodynamic modes—density and velocity fields. We show that the quantum hydrodynamics of this model can be written as a single evolution equation on a real holomorphic Bose field—the quantum integrable Benjamin-Ono equation. It renders tools of integrable systems to studies of nonlinear dynamics of 1D quantum liquids.

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

    NASA Astrophysics Data System (ADS)

    Balagović, Martina

    2015-03-01

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

  6. Equations of motion in general relativity and quantum mechanics

    NASA Astrophysics Data System (ADS)

    O'Hara, Paul

    2011-12-01

    In a previous article a relationship was established between the linearized metrics of General Relativity associated with geodesics and the Dirac Equation of quantum mechanics. In this paper the extension of that result to arbitrary curves is investigated. A generalized Dirac equation is derived and shown to be related to the Lie derivative of the momentum along the curve. In addition,the equations of motion are derived from the Hamilton-Jacobi equation associated with the metric and the wave equation associated with the Hamiltonian is then shown not to commute with the Dirac operator. Finally, the Maxwell-Boltzmann distribution is shown to be a consequence of geodesic motion.

  7. 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.

  8. 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

  9. 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

  10. 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.

  11. 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.

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

    PubMed

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

    2013-06-01

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

  13. Schroedinger-equation formalism for a dissipative quantum system

    SciTech Connect

    Anisimovas, E.; Matulis, A.

    2007-02-15

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

  14. 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.

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

    PubMed

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

    2013-02-25

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

  16. Scalar field equations from quantum gravity during inflation

    SciTech Connect

    Kahya, E. O.; Woodard, R. P.

    2008-04-15

    We exploit a previous computation of the self-mass-squared from quantum gravity to include quantum corrections to the scalar evolution equation. The plane wave mode functions are shown to receive no significant one loop corrections at late times. This result probably applies as well to the inflaton of scalar-driven inflation. If so, there is no significant correction to the {phi}{phi} correlator that plays a crucial role in computations of the power spectrum.

  17. 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.

  18. 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.

  19. Quantum N-body problem: Matrix structures and equations

    NASA Astrophysics Data System (ADS)

    Yakovlev, S. L.

    2014-10-01

    We consider matrix structures in the quantum N-body problem that generalize the Faddeev components for resolvents, T-matrices, and eigenfunctions of the continuous spectrum. We write matrix equations for the introduced components of T-matrices and resolvents and use these equations to obtain matrix operators generalizing the matrix three-particle Faddeev operators to the case of arbitrarily many particles. We determine the eigenfunctions of the continuous spectrum of these matrix operators.

  20. 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.

  1. 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

  2. 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.

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

    NASA Astrophysics Data System (ADS)

    Fox, Zachary; Neuert, Gregor; Munsky, Brian

    2016-08-01

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

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

    PubMed

    Ammar, Amine; Cueto, Elías; Chinesta, Francisco

    2012-09-01

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

  5. 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.

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

    PubMed

    Basile, Raffaele; Grima, Ramon; Popović, Nikola

    2013-10-01

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

  7. 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

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

    SciTech Connect

    Vega, Ines de; Alonso, Daniel

    2006-02-15

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

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

    PubMed

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

    2012-02-28

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

  10. 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.

  11. 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

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

    SciTech Connect

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

    2009-03-20

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

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

    ERIC Educational Resources Information Center

    Field, J. H.

    2011-01-01

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

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

    PubMed

    Zeron, Eduardo S; Santillán, Moisés

    2010-05-21

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

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

    NASA Astrophysics Data System (ADS)

    Boyd, Iain D.; Josyula, Eswar

    2016-01-01

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

  17. HO + CO reaction rates and H/D kinetic isotope effects: master equation models with ab initio SCTST rate constants.

    PubMed

    Weston, Ralph E; Nguyen, Thanh Lam; Stanton, John F; Barker, John R

    2013-02-01

    Ab initio microcanonical rate constants were computed using Semi-Classical Transition State Theory (SCTST) and used in two master equation formulations (1D, depending on active energy with centrifugal corrections, and 2D, depending on total energy and angular momentum) to compute temperature-dependent rate constants for the title reactions using a potential energy surface obtained by sophisticated ab initio calculations. The 2D master equation was used at the P = 0 and P = ∞ limits, while the 1D master equation with centrifugal corrections and an empirical energy transfer parameter could be used over the entire pressure range. Rate constants were computed for 75 K ≤ T ≤ 2500 K and 0 ≤ [He] ≤ 10(23) cm(-3). For all temperatures and pressures important for combustion and for the terrestrial atmosphere, the agreement with the experimental rate constants is very good, but at very high pressures and T ≤ 200 K, the theoretical rate constants are significantly smaller than the experimental values. This effect is possibly due to the presence in the experiments of dimers and prereactive complexes, which were not included in the model calculations. The computed H/D kinetic isotope effects are in acceptable agreement with experimental data, which show considerable scatter. Overall, the agreement between experimental and theoretical H/D kinetic isotope effects is much better than in previous work, and an assumption of non-RRKM behavior does not appear to be needed to reproduce experimental observations.

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

    PubMed

    Bassi, Angelo; Dürr, Detlef; Hinrichs, Günter

    2013-11-22

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

  19. 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.

  20. 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

  1. 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

  2. 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.

  3. Dirac equation with an ultraviolet cutoff and a quantum walk

    SciTech Connect

    Sato, Fumihito; Katori, Makoto

    2010-01-15

    The weak convergence theorems of the one- and two-dimensional simple quantum walks, SQW{sup (d)},d=1,2, show a striking contrast to the classical counterparts, the simple random walks, SRW{sup (d)}. In the SRW{sup (d)}, the distribution of position X(t) of the particle starting from the origin converges to the Gaussian distribution in the diffusion scaling limit, in which the time scale T and spatial scale L both go to infinity as the ratio L/sq root(T) is kept finite. On the other hand, in the SQW{sup (d)}, the ratio L/T is kept to define the pseudovelocity V(t)=X(t)/t, and then all joint moments of the components V{sub j}(t),1<=j<=d, of V(t) converge in the T=L->infinity limit. The limit distributions have novel structures such that they are inverted-bell shaped and their supports are bounded. In the present paper we claim that these properties of the SQW{sup (d)} can be explained by the theory of relativistic quantum mechanics. We show that the Dirac equation with a proper ultraviolet cutoff can provide a quantum walk model in three dimensions, where the walker has a four-component qubit. We clarify that the pseudovelocity V(t) of the quantum walker, which solves the Dirac equation, is identified with the relativistic velocity. Since the quantum walker should be a tardyon, not a tachyon, |V(t)|quantum walk models. By reducing the number of components of momentum in the Dirac equation, we obtain the limit distributions of pseudovelocities for the lower dimensional quantum walks. We show that the obtained limit distributions for the one- and two-dimensional systems have common features with those of SQW{sup (1)} and SQW{sup (2)}.

  4. 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.

  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 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.

  7. 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.

  8. 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

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

    NASA Astrophysics Data System (ADS)

    Wieser, R.

    2016-10-01

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

  10. 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.

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

    SciTech Connect

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

    2006-12-15

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

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

    NASA Astrophysics Data System (ADS)

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

    2014-03-01

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

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

    PubMed

    Chevalier, Michael W; El-Samad, Hana

    2014-12-01

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

  14. 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.

  15. 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.

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

    NASA Astrophysics Data System (ADS)

    Chevalier, Michael W.; El-Samad, Hana

    2014-12-01

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

  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. Effective equations of cosmological models in (loop) quantum gravity

    NASA Astrophysics Data System (ADS)

    Simpson, David

    This dissertation focuses on the properties of several differing models within quantum cosmology. Specifically, by using the method of effective equations, we explore: a linear discrete Schrodinger model, a non-linear discrete Schrodinger model, factor ordering ambiguities in the Hamiltonian constraint (with a focus on large-volume behavior), and the use of the electric vector potential as deparameterized time. In the linear and non-linear Schrodinger models, we arrive at a new possibility for studying inhomogeneous quantum cosmology (where the non-linearities are interpreted as non-local deviations from the spatial average) that allows for a variety of dynamics and raises a number of questions for future research. We then turn our focus to the general effects of factor ordering ambiguities and their possible role in large-volume collapse of a k = 0 isotropic quantum cosmology with a free, massless scalar field. With the additional inclusion of holonomy and inverse-triad corrections, the choice in factor ordering of the Hamiltonian constraint is quite relevant; however, with our assumptions, we do not see any significant departure from classical large-volume behavior. The final model discussed is formulated with the electric vector potential as the global internal time in a Wheeler-DeWitt setting sourced by radiation. While further analysis is required to make a definitive statement on the impact that the choice of deparameterization makes, we find that the specific form of quantum state can affect early-universe dynamics and even lead to new possibilities.

  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. 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.

  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. 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

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

    SciTech Connect

    Barchielli, A.; Pellegrini, C.

    2010-11-15

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

  6. Quantum-mechanical and quantum-electrodynamic equations for spectroscopic transitions

    NASA Astrophysics Data System (ADS)

    Yearchuck, Dmitry; Yerchak, Yauhen; Dovlatova, Alla

    2010-09-01

    Transition operator method is developed for description of the dynamics of spectroscopic transitions. Quantum-mechanical and quantum-electrodynamic difference-differential equations in general discrete space case and differential equations in continuum limit have been derived for spectroscopic transitions in the system of periodical ferroelectrically (ferromagnetically) ordered chains, interacting with external electromagnetic field. It was shown, that given equations can be represented in the form of Landau-Lifshitz equation in continuum limit and its generalization in discrete space case. Landau-Lifshitz equation was represented in Lorentz invariant form by Hilbert space definition over the ring of quaternions. It has been shown, that spin vector can be considered to be quaternion vector of the state of the system studied. From comparison with pure optical experiments the value of spin S=1/2 for spin-Peierls solitons in carbon chains has been found and it has also been established, that given quasiparticles are dually charged. The ratio of magnetic to electric (imaginary to real) components of electromagnetic dual (complex) charge is evaluated for given centers to be ge ≈(1.1-1.3)10 in correspondence with Dirac theory of charge quantization. The given results seem to be obtained for the first time.

  7. Riccati equation for simulation of leads in quantum transport

    NASA Astrophysics Data System (ADS)

    Bravi, M.; Farchioni, R.; Grosso, G.; Pastori Parravicini, G.

    2014-10-01

    We present a theoretical procedure with numerical demonstration of a workable and efficient method to evaluate the surface Green's function of semi-infinite leads connected to a device. Such a problem always occurs in quantum transport calculations but also in the study of surfaces and heterojunctions. We show here that these semi-infinite leads can be properly described by real-energy Green's functions obtained analytically by a smart solution of the Riccati matrix equation. The performance of our method is demonstrated in the case of a multichain two-dimensional electron-gas system, composed of a central ribbon connected to two semi-infinite leads, pierced by two opposite magnetic fields.

  8. 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.

  9. 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.

  10. Stratified quantization approach to dissipative quantum systems: Derivation of the Hamiltonian and kinetic equations for reduced density matrices

    SciTech Connect

    Richardson, W.H. . E-mail: whr@stanford.edu

    2006-06-15

    A technique for describing dissipative quantum systems that utilizes a fundamental Hamiltonian, which is composed of intrinsic operators of the system, is presented. The specific system considered is a capacitor (or free particle) that is coupled to a resistor (or dissipative medium). The microscopic mechanisms that lead to dissipation are represented by the standard Hamiltonian. Now dissipation is really a collective phenomenon of entities that comprise a macroscopic or mesoscopic object. Hence operators that describe the collective features of the dissipative medium are utilized to construct the Hamiltonian that represents the coupled resistor and capacitor. Quantization of the spatial gauge function is introduced. The magnetic energy part of the coupled Hamiltonian is written in terms of that quantized gauge function and the current density of the dissipative medium. A detailed derivation of the kinetic equation that represents the capacitor or free particle is presented. The partial spectral densities and functions related to spectral densities, which enter the kinetic equations as coefficients of commutators, are evaluated. Explicit expressions for the nonMarkoffian contribution in terms of products of spectral densities and related functions are given. The influence of all two-time correlation functions are considered. Also stated is a remainder term that is a product of partial spectral densities and which is due to higher order terms in the correlation density matrix. The Markoffian part of the kinetic equation is compared with the Master equation that is obtained using the standard generator in the axiomatic approach. A detailed derivation of the Master equation that represents the dissipative medium is also presented. The dynamical equation for the resistor depends on the spatial wavevector, and the influence of the free particle on the diagonal elements (in wavevector space) is stated.

  11. 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.

  12. 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.

  13. Modern integral equation techniques for quantum reactive scattering theory

    SciTech Connect

    Auerbach, S.M.

    1993-11-01

    Rigorous calculations of cross sections and rate constants for elementary gas phase chemical reactions are performed for comparison with experiment, to ensure that our picture of the chemical reaction is complete. We focus on the H/D+H{sub 2} {yields} H{sub 2}/DH + H reaction, and use the time independent integral equation technique in quantum reactive scattering theory. We examine the sensitivity of H+H{sub 2} state resolved integral cross sections {sigma}{sub v{prime}j{prime},vj}(E) for the transitions (v = 0,j = 0) to (v{prime} = 1,j{prime} = 1,3), to the difference between the Liu-Siegbahn-Truhlar-Horowitz (LSTH) and double many body expansion (DMBE) ab initio potential energy surfaces (PES). This sensitivity analysis is performed to determine the origin of a large discrepancy between experimental cross sections with sharply peaked energy dependence and theoretical ones with smooth energy dependence. We find that the LSTH and DMBE PESs give virtually identical cross sections, which lends credence to the theoretical energy dependence.

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

    NASA Astrophysics Data System (ADS)

    Kominis, I. K.

    2016-03-01

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

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

    PubMed

    Albert, Jaroslav

    2016-01-01

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

  16. 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

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

    NASA Astrophysics Data System (ADS)

    Ilyin, Aleksey V.

    2016-07-01

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

  18. Composite bound states and broken U(1) symmetry in the chemical-master-equation derivation of the Gray-Scott model.

    PubMed

    Cooper, Fred; Ghoshal, Gourab; Pérez-Mercader, Juan

    2013-10-01

    We give a first principles derivation of the stochastic partial differential equations that describe the chemical reactions of the Gray-Scott model (GS): U+2V →[λ]3V and V → [μ]P, U → [ν]Q, with a constant feed rate for U. We find that the conservation of probability ensured by the chemical master equation leads to a modification of the usual differential equations for the GS model, which now involves two composite fields and also intrinsic noise terms. One of the composites is ψ(1) = φ(v)(2), where {φ(v)}(η) =v is the concentration of the species V and the averaging is over the internal noise η(u,v,ψ(1)). The second composite field is the product of three fields χ = λφ(u)φ(v)(2) and requires a noise source to ensure probability conservation. A third composite ψ(2) = φ(u)φ(v) can also be identified from the noise-induced reactions. The Hamiltonian that governs the time evolution of the many-body wave function, associated with the master equation, has a broken U(1) symmetry related to particle number conservation. By expanding around the (broken symmetry) zero-energy solution of the Hamiltonian (by performing a Doi shift) one obtains from our path integral formulation the usual reaction diffusion equation, at the classical level. The Langevin equations that are derived from the chemical master equation have multiplicative noise sources for the density fields φ(u), φ(v),χ that induce higher-order processes such as n → n scattering for n>3. The amplitude of the noise acting on φ(v) is itself stochastic in nature.

  19. Existence of mild solution of impulsive quantum stochastic differential equation with nonlocal conditions

    NASA Astrophysics Data System (ADS)

    Bishop, S. A.; Ayoola, E. O.; Oghonyon, G. J.

    2016-08-01

    New results on existence and uniqueness of solution of impulsive quantum stochastic differential equation with nonlocal conditions are established. The nonlocal conditions are completely continuous. The methods applied here are simple extension of the methods applied in the classical case to this noncummutative quantum setting.

  20. Notes on the Riccati operator equation in open quantum systems

    NASA Astrophysics Data System (ADS)

    Gardas, Bartłomiej; Puchała, Zbigniew

    2012-01-01

    A recent problem [B. Gardas, J. Math. Phys. 52, 042104 (2011)] concerning an antilinear solution of the Riccati equation is solved. We also exemplify that a simplification of the Riccati equation, even under reasonable assumptions, can lead to a not equivalent equation.

  1. Quantum cascade laser in a master oscillator power amplifier configuration with Watt-level optical output power.

    PubMed

    Hinkov, Borislav; Beck, Mattias; Gini, Emilio; Faist, Jérôme

    2013-08-12

    We present the design and realization of short-wavelength (λ = 4.53 μm) and buried-heterostructure quantum cascade lasers in a master oscillator power amplifier configuration. Watt-level, singlemode peak optical output power is demonstrated for typical non-tapered 4 μm wide and 5.25 mm long devices. Farfield measurements prove a symmetric, single transverse-mode emission in TM(00)-mode with typical divergences of 25° and 27° in and perpendicular to growth direction, respectively. We demonstrate singlemode tuning over a range of 7.9 cm(-1) for temperatures between 263K and 313K and also singlemode emission for different driving currents. The side mode suppression ratio is measured to be higher than 20 dB. PMID:23938833

  2. The role of non-equilibrium fluxes in the relaxation processes of the linear chemical master equation

    SciTech Connect

    Oliveira, Luciana Renata de; Bazzani, Armando; Giampieri, Enrico; Castellani, Gastone C.

    2014-08-14

    We propose a non-equilibrium thermodynamical description in terms of the Chemical Master Equation (CME) to characterize the dynamics of a chemical cycle chain reaction among m different species. These systems can be closed or open for energy and molecules exchange with the environment, which determines how they relax to the stationary state. Closed systems reach an equilibrium state (characterized by the detailed balance condition (D.B.)), while open systems will reach a non-equilibrium steady state (NESS). The principal difference between D.B. and NESS is due to the presence of chemical fluxes. In the D.B. condition the fluxes are absent while for the NESS case, the chemical fluxes are necessary for the state maintaining. All the biological systems are characterized by their “far from equilibrium behavior,” hence the NESS is a good candidate for a realistic description of the dynamical and thermodynamical properties of living organisms. In this work we consider a CME written in terms of a discrete Kolmogorov forward equation, which lead us to write explicitly the non-equilibrium chemical fluxes. For systems in NESS, we show that there is a non-conservative “external vector field” whose is linearly proportional to the chemical fluxes. We also demonstrate that the modulation of these external fields does not change their stationary distributions, which ensure us to study the same system and outline the differences in the system's behavior when it switches from the D.B. regime to NESS. We were interested to see how the non-equilibrium fluxes influence the relaxation process during the reaching of the stationary distribution. By performing analytical and numerical analysis, our central result is that the presence of the non-equilibrium chemical fluxes reduces the characteristic relaxation time with respect to the D.B. condition. Within a biochemical and biological perspective, this result can be related to the “plasticity property” of biological systems

  3. The role of non-equilibrium fluxes in the relaxation processes of the linear chemical master equation.

    PubMed

    de Oliveira, Luciana Renata; Bazzani, Armando; Giampieri, Enrico; Castellani, Gastone C

    2014-08-14

    We propose a non-equilibrium thermodynamical description in terms of the Chemical Master Equation (CME) to characterize the dynamics of a chemical cycle chain reaction among m different species. These systems can be closed or open for energy and molecules exchange with the environment, which determines how they relax to the stationary state. Closed systems reach an equilibrium state (characterized by the detailed balance condition (D.B.)), while open systems will reach a non-equilibrium steady state (NESS). The principal difference between D.B. and NESS is due to the presence of chemical fluxes. In the D.B. condition the fluxes are absent while for the NESS case, the chemical fluxes are necessary for the state maintaining. All the biological systems are characterized by their "far from equilibrium behavior," hence the NESS is a good candidate for a realistic description of the dynamical and thermodynamical properties of living organisms. In this work we consider a CME written in terms of a discrete Kolmogorov forward equation, which lead us to write explicitly the non-equilibrium chemical fluxes. For systems in NESS, we show that there is a non-conservative "external vector field" whose is linearly proportional to the chemical fluxes. We also demonstrate that the modulation of these external fields does not change their stationary distributions, which ensure us to study the same system and outline the differences in the system's behavior when it switches from the D.B. regime to NESS. We were interested to see how the non-equilibrium fluxes influence the relaxation process during the reaching of the stationary distribution. By performing analytical and numerical analysis, our central result is that the presence of the non-equilibrium chemical fluxes reduces the characteristic relaxation time with respect to the D.B. condition. Within a biochemical and biological perspective, this result can be related to the "plasticity property" of biological systems and to their

  4. The role of non-equilibrium fluxes in the relaxation processes of the linear chemical master equation

    NASA Astrophysics Data System (ADS)

    de Oliveira, Luciana Renata; Bazzani, Armando; Giampieri, Enrico; Castellani, Gastone C.

    2014-08-01

    We propose a non-equilibrium thermodynamical description in terms of the Chemical Master Equation (CME) to characterize the dynamics of a chemical cycle chain reaction among m different species. These systems can be closed or open for energy and molecules exchange with the environment, which determines how they relax to the stationary state. Closed systems reach an equilibrium state (characterized by the detailed balance condition (D.B.)), while open systems will reach a non-equilibrium steady state (NESS). The principal difference between D.B. and NESS is due to the presence of chemical fluxes. In the D.B. condition the fluxes are absent while for the NESS case, the chemical fluxes are necessary for the state maintaining. All the biological systems are characterized by their "far from equilibrium behavior," hence the NESS is a good candidate for a realistic description of the dynamical and thermodynamical properties of living organisms. In this work we consider a CME written in terms of a discrete Kolmogorov forward equation, which lead us to write explicitly the non-equilibrium chemical fluxes. For systems in NESS, we show that there is a non-conservative "external vector field" whose is linearly proportional to the chemical fluxes. We also demonstrate that the modulation of these external fields does not change their stationary distributions, which ensure us to study the same system and outline the differences in the system's behavior when it switches from the D.B. regime to NESS. We were interested to see how the non-equilibrium fluxes influence the relaxation process during the reaching of the stationary distribution. By performing analytical and numerical analysis, our central result is that the presence of the non-equilibrium chemical fluxes reduces the characteristic relaxation time with respect to the D.B. condition. Within a biochemical and biological perspective, this result can be related to the "plasticity property" of biological systems and to their

  5. Nonlinear Riccati equations as a unifying link between linear quantum mechanics and other fields of physics

    NASA Astrophysics Data System (ADS)

    Schuch, Dieter

    2014-04-01

    Theoretical physics seems to be in a kind of schizophrenic state. Many phenomena in the observable macroscopic world obey nonlinear evolution equations, whereas the microscopic world is governed by quantum mechanics, a fundamental theory that is supposedly linear. In order to combine these two worlds in a common formalism, at least one of them must sacrifice one of its dogmas. I claim that linearity in quantum mechanics is not as essential as it apparently seems since quantum mechanics can be reformulated in terms of nonlinear Riccati equations. In a first step, it will be shown where complex Riccati equations appear in time-dependent quantum mechanics and how they can be treated and compared with similar space-dependent Riccati equations in supersymmetric quantum mechanics. Furthermore, the time-independent Schrödinger equation can also be rewritten as a complex Riccati equation. Finally, it will be shown that (real and complex) Riccati equations also appear in many other fields of physics, like statistical thermodynamics and cosmology.

  6. Linear-noise approximation and the chemical master equation agree up to second-order moments for a class of chemical systems

    NASA Astrophysics Data System (ADS)

    Grima, Ramon

    2015-10-01

    It is well known that the linear-noise approximation (LNA) agrees with the chemical master equation, up to second-order moments, for chemical systems composed of zero and first-order reactions. Here we show that this is also a property of the LNA for a subset of chemical systems with second-order reactions. This agreement is independent of the number of interacting molecules.

  7. Linear-noise approximation and the chemical master equation agree up to second-order moments for a class of chemical systems.

    PubMed

    Grima, Ramon

    2015-10-01

    It is well known that the linear-noise approximation (LNA) agrees with the chemical master equation, up to second-order moments, for chemical systems composed of zero and first-order reactions. Here we show that this is also a property of the LNA for a subset of chemical systems with second-order reactions. This agreement is independent of the number of interacting molecules.

  8. An Analytical Framework for Studying Small-Number Effects in Catalytic Reaction Networks: A Probability Generating Function Approach to Chemical Master Equations

    PubMed Central

    Nakagawa, Masaki; Togashi, Yuichi

    2016-01-01

    Cell activities primarily depend on chemical reactions, especially those mediated by enzymes, and this has led to these activities being modeled as catalytic reaction networks. Although deterministic ordinary differential equations of concentrations (rate equations) have been widely used for modeling purposes in the field of systems biology, it has been pointed out that these catalytic reaction networks may behave in a way that is qualitatively different from such deterministic representation when the number of molecules for certain chemical species in the system is small. Apart from this, representing these phenomena by simple binary (on/off) systems that omit the quantities would also not be feasible. As recent experiments have revealed the existence of rare chemical species in cells, the importance of being able to model potential small-number phenomena is being recognized. However, most preceding studies were based on numerical simulations, and theoretical frameworks to analyze these phenomena have not been sufficiently developed. Motivated by the small-number issue, this work aimed to develop an analytical framework for the chemical master equation describing the distributional behavior of catalytic reaction networks. For simplicity, we considered networks consisting of two-body catalytic reactions. We used the probability generating function method to obtain the steady-state solutions of the chemical master equation without specifying the parameters. We obtained the time evolution equations of the first- and second-order moments of concentrations, and the steady-state analytical solution of the chemical master equation under certain conditions. These results led to the rank conservation law, the connecting state to the winner-takes-all state, and analysis of 2-molecules M-species systems. A possible interpretation of the theoretical conclusion for actual biochemical pathways is also discussed. PMID:27047384

  9. An Analytical Framework for Studying Small-Number Effects in Catalytic Reaction Networks: A Probability Generating Function Approach to Chemical Master Equations.

    PubMed

    Nakagawa, Masaki; Togashi, Yuichi

    2016-01-01

    Cell activities primarily depend on chemical reactions, especially those mediated by enzymes, and this has led to these activities being modeled as catalytic reaction networks. Although deterministic ordinary differential equations of concentrations (rate equations) have been widely used for modeling purposes in the field of systems biology, it has been pointed out that these catalytic reaction networks may behave in a way that is qualitatively different from such deterministic representation when the number of molecules for certain chemical species in the system is small. Apart from this, representing these phenomena by simple binary (on/off) systems that omit the quantities would also not be feasible. As recent experiments have revealed the existence of rare chemical species in cells, the importance of being able to model potential small-number phenomena is being recognized. However, most preceding studies were based on numerical simulations, and theoretical frameworks to analyze these phenomena have not been sufficiently developed. Motivated by the small-number issue, this work aimed to develop an analytical framework for the chemical master equation describing the distributional behavior of catalytic reaction networks. For simplicity, we considered networks consisting of two-body catalytic reactions. We used the probability generating function method to obtain the steady-state solutions of the chemical master equation without specifying the parameters. We obtained the time evolution equations of the first- and second-order moments of concentrations, and the steady-state analytical solution of the chemical master equation under certain conditions. These results led to the rank conservation law, the connecting state to the winner-takes-all state, and analysis of 2-molecules M-species systems. A possible interpretation of the theoretical conclusion for actual biochemical pathways is also discussed.

  10. Complex quantum Hamilton-Jacobi equation with Bohmian trajectories: Application to the photodissociation dynamics of NOCl

    SciTech Connect

    Chou, Chia-Chun

    2014-03-14

    The complex quantum Hamilton-Jacobi equation-Bohmian trajectories (CQHJE-BT) method is introduced as a synthetic trajectory method for integrating the complex quantum Hamilton-Jacobi equation for the complex action function by propagating an ensemble of real-valued correlated Bohmian trajectories. Substituting the wave function expressed in exponential form in terms of the complex action into the time-dependent Schrödinger equation yields the complex quantum Hamilton-Jacobi equation. We transform this equation into the arbitrary Lagrangian-Eulerian version with the grid velocity matching the flow velocity of the probability fluid. The resulting equation describing the rate of change in the complex action transported along Bohmian trajectories is simultaneously integrated with the guidance equation for Bohmian trajectories, and the time-dependent wave function is readily synthesized. The spatial derivatives of the complex action required for the integration scheme are obtained by solving one moving least squares matrix equation. In addition, the method is applied to the photodissociation of NOCl. The photodissociation dynamics of NOCl can be accurately described by propagating a small ensemble of trajectories. This study demonstrates that the CQHJE-BT method combines the considerable advantages of both the real and the complex quantum trajectory methods previously developed for wave packet dynamics.

  11. Complex quantum Hamilton-Jacobi equation with Bohmian trajectories: application to the photodissociation dynamics of NOCl.

    PubMed

    Chou, Chia-Chun

    2014-03-14

    The complex quantum Hamilton-Jacobi equation-Bohmian trajectories (CQHJE-BT) method is introduced as a synthetic trajectory method for integrating the complex quantum Hamilton-Jacobi equation for the complex action function by propagating an ensemble of real-valued correlated Bohmian trajectories. Substituting the wave function expressed in exponential form in terms of the complex action into the time-dependent Schrödinger equation yields the complex quantum Hamilton-Jacobi equation. We transform this equation into the arbitrary Lagrangian-Eulerian version with the grid velocity matching the flow velocity of the probability fluid. The resulting equation describing the rate of change in the complex action transported along Bohmian trajectories is simultaneously integrated with the guidance equation for Bohmian trajectories, and the time-dependent wave function is readily synthesized. The spatial derivatives of the complex action required for the integration scheme are obtained by solving one moving least squares matrix equation. In addition, the method is applied to the photodissociation of NOCl. The photodissociation dynamics of NOCl can be accurately described by propagating a small ensemble of trajectories. This study demonstrates that the CQHJE-BT method combines the considerable advantages of both the real and the complex quantum trajectory methods previously developed for wave packet dynamics. PMID:24628169

  12. Simulation of the Burgers equation by NMR quantum-information processing

    SciTech Connect

    Chen Zhiying; Cory, David G.; Yepez, Jeffrey

    2006-10-15

    We report on the implementation of Burgers equation as a type-II quantum computation on a NMR quantum-information processor. Since the flow field evolving under the Burgers equation develops sharp features over time, this is a better test of liquid-state NMR implementations of type-II quantum computers than the previous examples using the diffusion equation. In particular, we show that Fourier approximations used in the encoding step are not the dominant error. Small systematic errors in the collision operator accumulate and swamp all other errors. We propose, and demonstrate, that the accumulation of this error can be avoided to a large extent by replacing the single collision operator with a set of operators with random errors and similar fidelities. Experiments have been implemented on 16 two-qubit sites for eight successive time steps for the Burgers equation.

  13. Reply to "Comment on 'Fractional quantum mechanics' and 'Fractional Schrödinger equation' ".

    PubMed

    Laskin, Nick

    2016-06-01

    The fractional uncertainty relation is a mathematical formulation of Heisenberg's uncertainty principle in the framework of fractional quantum mechanics. Two mistaken statements presented in the Comment have been revealed. The origin of each mistaken statement has been clarified and corrected statements have been made. A map between standard quantum mechanics and fractional quantum mechanics has been presented to emphasize the features of fractional quantum mechanics and to avoid misinterpretations of the fractional uncertainty relation. It has been shown that the fractional probability current equation is correct in the area of its applicability. Further studies have to be done to find meaningful quantum physics problems with involvement of the fractional probability current density vector and the extra term emerging in the framework of fractional quantum mechanics.

  14. Reply to "Comment on 'Fractional quantum mechanics' and 'Fractional Schrödinger equation' ".

    PubMed

    Laskin, Nick

    2016-06-01

    The fractional uncertainty relation is a mathematical formulation of Heisenberg's uncertainty principle in the framework of fractional quantum mechanics. Two mistaken statements presented in the Comment have been revealed. The origin of each mistaken statement has been clarified and corrected statements have been made. A map between standard quantum mechanics and fractional quantum mechanics has been presented to emphasize the features of fractional quantum mechanics and to avoid misinterpretations of the fractional uncertainty relation. It has been shown that the fractional probability current equation is correct in the area of its applicability. Further studies have to be done to find meaningful quantum physics problems with involvement of the fractional probability current density vector and the extra term emerging in the framework of fractional quantum mechanics. PMID:27415398

  15. Reply to "Comment on `Fractional quantum mechanics' and `Fractional Schrödinger equation' "

    NASA Astrophysics Data System (ADS)

    Laskin, Nick

    2016-06-01

    The fractional uncertainty relation is a mathematical formulation of Heisenberg's uncertainty principle in the framework of fractional quantum mechanics. Two mistaken statements presented in the Comment have been revealed. The origin of each mistaken statement has been clarified and corrected statements have been made. A map between standard quantum mechanics and fractional quantum mechanics has been presented to emphasize the features of fractional quantum mechanics and to avoid misinterpretations of the fractional uncertainty relation. It has been shown that the fractional probability current equation is correct in the area of its applicability. Further studies have to be done to find meaningful quantum physics problems with involvement of the fractional probability current density vector and the extra term emerging in the framework of fractional quantum mechanics.

  16. Quantum harmonic oscillator in a thermal bath

    NASA Technical Reports Server (NTRS)

    Zhang, Yuhong

    1993-01-01

    The influence functional path-integral treatment of quantum Brownian motion is briefly reviewed. A newly derived exact master equation of a quantum harmonic oscillator coupled to a general environment at arbitrary temperature is discussed. It is applied to the problem of loss of quantum coherence.

  17. Nucleated polymerization with secondary pathways II. Determination of self-consistent solutions to growth processes described by non-linear master equations

    PubMed Central

    Cohen, Samuel I. A.; Vendruscolo, Michele; Dobson, Christopher M.; Knowles, Tuomas P. J.

    2016-01-01

    Nucleated polymerisation processes are involved in many growth phenomena in nature, including the formation of cytoskeletal filaments and the assembly of sickle hemoglobin and amyloid fibrils. Closed form rate equations have, however, been challenging to derive for these growth phenomena in cases where secondary nucleation processes are active, a difficulty exemplified by the highly non-linear nature of the equation systems that describe monomer dependent secondary nucleation pathways. We explore here the use of fixed point analysis to provide self-consistent solutions to such growth problems. We present iterative solutions and discuss their convergence behaviour. We establish a range of closed form results for linear growth processes, including the scaling behaviours of the maximum growth rate and of the reaction end-point. We further show that a self-consistent approach applied to the master equation of filamentous growth allows the determination of the evolution of the shape of the length distribution including the mean, the standard deviation and the mode. Our results demonstrate the power of fixed-point approaches in finding closed form self-consistent solutions to growth problems characterised by highly non-linear master equations. PMID:21842955

  18. Integrating the quantum Hamilton-Jacobi equations by wavefront expansion and phase space analysis

    NASA Astrophysics Data System (ADS)

    Bittner, Eric R.; Wyatt, Robert E.

    2000-11-01

    In this paper we report upon our computational methodology for numerically integrating the quantum Hamilton-Jacobi equations using hydrodynamic trajectories. Our method builds upon the moving least squares method developed by Lopreore and Wyatt [Phys. Rev. Lett. 82, 5190 (1999)] in which Lagrangian fluid elements representing probability volume elements of the wave function evolve under Newtonian equations of motion which include a nonlocal quantum force. This quantum force, which depends upon the third derivative of the quantum density, ρ, can vary rapidly in x and become singular in the presence of nodal points. Here, we present a new approach for performing quantum trajectory calculations which does not involve calculating the quantum force directly, but uses the wavefront to calculate the velocity field using mv=∇S, where S/ℏ is the argument of the wave function ψ. Additional numerical stability is gained by performing local gauge transformations to remove oscillatory components of the wave function. Finally, we use a dynamical Rayleigh-Ritz approach to derive ancillary equations-of-motion for the spatial derivatives of ρ, S, and v. The methodologies described herein dramatically improve the long time stability and accuracy of the quantum trajectory approach even in the presence of nodes. The method is applied to both barrier crossing and tunneling systems. We also compare our results to semiclassical based descriptions of barrier tunneling.

  19. Generalized guidance equation for peaked quantum solitons and effective gravity

    NASA Astrophysics Data System (ADS)

    Durt, Thomas

    2016-04-01

    Bouncing oil droplets have been shown to follow de Broglie-Bohm–like trajectories and at the same time they exhibit attractive and repulsive pseudo-gravitation. We propose a model aimed at rendering account of these phenomenological observations. It inspires, in a more speculative approach, a toy model for quantum gravity.

  20. Quantum structure emerging from the transformation design of the Dirac equation

    SciTech Connect

    Lin, De-Hone

    2014-06-15

    It is shown that a quantum structure can be created by a set of chosen constraint conditions that emerge from the transformation design of the Dirac equation in general relativity. As an explanation, the constraints that cause novel bound states with the quantization rule of a 2D Coulomb system are presented. The discussion in this paper provides a systematic way to look for constraints that generate a required quantization rule. -- Highlights: •We perform the transformation design of space and time for spin-1/2 matter waves. •A quantum rule could naturally emerge as constraints imposed on the Dirac equation itself. •New fermion states share the quantum spectrum of a 2D Coulomb system. •Transformation design uncovers a new exact solvable model. •A quantum spectrum can be created by a geometric structure.

  1. A two-qubit photonic quantum processor and its application to solving systems of linear equations.

    PubMed

    Barz, Stefanie; Kassal, Ivan; Ringbauer, Martin; Lipp, Yannick Ole; Dakić, Borivoje; Aspuru-Guzik, Alán; Walther, Philip

    2014-01-01

    Large-scale quantum computers will require the ability to apply long sequences of entangling gates to many qubits. In a photonic architecture, where single-qubit gates can be performed easily and precisely, the application of consecutive two-qubit entangling gates has been a significant obstacle. Here, we demonstrate a two-qubit photonic quantum processor that implements two consecutive CNOT gates on the same pair of polarisation-encoded qubits. To demonstrate the flexibility of our system, we implement various instances of the quantum algorithm for solving of systems of linear equations.

  2. A two-qubit photonic quantum processor and its application to solving systems of linear equations.

    PubMed

    Barz, Stefanie; Kassal, Ivan; Ringbauer, Martin; Lipp, Yannick Ole; Dakić, Borivoje; Aspuru-Guzik, Alán; Walther, Philip

    2014-01-01

    Large-scale quantum computers will require the ability to apply long sequences of entangling gates to many qubits. In a photonic architecture, where single-qubit gates can be performed easily and precisely, the application of consecutive two-qubit entangling gates has been a significant obstacle. Here, we demonstrate a two-qubit photonic quantum processor that implements two consecutive CNOT gates on the same pair of polarisation-encoded qubits. To demonstrate the flexibility of our system, we implement various instances of the quantum algorithm for solving of systems of linear equations. PMID:25135432

  3. Quantum-mechanical derivation of the Davydov equations for multi-quanta states

    SciTech Connect

    Kerr, W.C.; Lomdahl, P.S.

    1989-01-01

    Our purpose here is to present a derivation of the Davydov equations which employs only quantum-mechanical techniques. The derivation here is more general than our previous treatment of this problem because we use an Ansatz which has present several quanta of the high frequency oscillator system rather than just one quantum. Since some steps of the calculation are the same as those in our paper which treats the single quantum case, reference will be made to that paper for some of the those details. 9 refs.

  4. Time-evolution of quantum systems via a complex nonlinear Riccati equation. II. Dissipative systems

    NASA Astrophysics Data System (ADS)

    Cruz, Hans; Schuch, Dieter; Castaños, Octavio; Rosas-Ortiz, Oscar

    2016-10-01

    In our former contribution (Cruz et al., 2015), we have shown the sensitivity to the choice of initial conditions in the evolution of Gaussian wave packets via the nonlinear Riccati equation. The formalism developed in the previous work is extended to effective approaches for the description of dissipative quantum systems. By means of simple examples we show the effects of the environment on the quantum uncertainties, correlation function, quantum energy contribution and tunnelling currents. We prove that the environmental parameter γ is strongly related with the sensitivity to the choice of initial conditions.

  5. Analysis of the forward-backward trajectory solution for the mixed quantum-classical Liouville equation.

    PubMed

    Hsieh, Chang-Yu; Kapral, Raymond

    2013-04-01

    Mixed quantum-classical methods provide powerful algorithms for the simulation of quantum processes in large and complex systems. The forward-backward trajectory solution of the mixed quantum-classical Liouville equation in the mapping basis [C.-Y. Hsieh and R. Kapral, J. Chem. Phys. 137, 22A507 (2012)] is one such scheme. It simulates the dynamics via the propagation of forward and backward trajectories of quantum coherent state variables, and the propagation of bath trajectories on a mean-field potential determined jointly by the forward and backward trajectories. An analysis of the properties of this solution, numerical tests of its validity and an investigation of its utility for the study of nonadiabtic quantum processes are given. In addition, we present an extension of this approximate solution that allows one to systematically improve the results. This extension, termed the jump forward-backward trajectory solution, is analyzed and tested in detail and its various implementations are discussed. PMID:23574211

  6. Lessons from the quantum control landscape: Robust optimal control of quantum systems and optimal control of nonlinear Schrodinger equations

    NASA Astrophysics Data System (ADS)

    Hocker, David Lance

    The control of quantum systems occurs across a broad range of length and energy scales in modern science, and efforts have demonstrated that locating suitable controls to perform a range of objectives has been widely successful. The justification for this success arises from a favorable topology of a quantum control landscape, defined as a mapping of the controls to a cost function measuring the success of the operation. This is summarized in the landscape principle that no suboptimal extrema exist on the landscape for well-suited control problems, explaining a trend of successful optimizations in both theory and experiment. This dissertation explores what additional lessons may be gleaned from the quantum control landscape through numerical and theoretical studies. The first topic examines the experimentally relevant problem of assessing and reducing disturbances due to noise. The local curvature of the landscape is found to play an important role on noise effects in the control of targeted quantum unitary operations, and provides a conceptual framework for assessing robustness to noise. Software for assessing noise effects in quantum computing architectures was also developed and applied to survey the performance of current quantum control techniques for quantum computing. A lack of competition between robustness and perfect unitary control operation was discovered to fundamentally limit noise effects, and highlights a renewed focus upon system engineering for reducing noise. This convergent behavior generally arises for any secondary objective in the situation of high primary objective fidelity. The other dissertation topic examines the utility of quantum control for a class of nonlinear Hamiltonians not previously considered under the landscape principle. Nonlinear Schrodinger equations are commonly used to model the dynamics of Bose-Einstein condensates (BECs), one of the largest known quantum objects. Optimizations of BEC dynamics were performed in which the

  7. Logical inference approach to relativistic quantum mechanics: Derivation of the Klein-Gordon equation

    NASA Astrophysics Data System (ADS)

    Donker, H. C.; Katsnelson, M. I.; De Raedt, H.; Michielsen, K.

    2016-09-01

    The logical inference approach to quantum theory, proposed earlier De Raedt et al. (2014), is considered in a relativistic setting. It is shown that the Klein-Gordon equation for a massive, charged, and spinless particle derives from the combination of the requirements that the space-time data collected by probing the particle is obtained from the most robust experiment and that on average, the classical relativistic equation of motion of a particle holds.

  8. Curvatures and discrete Gauss-Codazzi equation in (2 + 1)-dimensional loop quantum gravity

    NASA Astrophysics Data System (ADS)

    Ariwahjoedi, Seramika; Kosasih, Jusak Sali; Rovelli, Carlo; Zen, Freddy P.

    2015-07-01

    We derive the Gauss-Codazzi equation in the holonomy and plane-angle representations and we use the result to write a Gauss-Codazzi equation for a discrete (2 + 1)-dimensional manifold, triangulated by isosceles tetrahedra. This allows us to write operators acting on spin network states in (2 + 1)-dimensional loop quantum gravity, representing the 3-dimensional intrinsic, 2-dimensional intrinsic, and 2-dimensional extrinsic curvatures.

  9. A parametric approach to supersymmetric quantum mechanics in the solution of Schrödinger equation

    SciTech Connect

    Tezcan, Cevdet; Sever, Ramazan

    2014-03-15

    We study exact solutions of the Schrödinger equation for some potentials. We introduce a parametric approach to supersymmetric quantum mechanics to calculate energy eigenvalues and corresponding wave functions exactly. As an application we solve Schrödinger equation for the generalized Morse potential, modified Hulthen potential, deformed Rosen-Morse potential and Poschl-Teller potential. The method is simple and effective to get the results.

  10. Digital quantum simulation of Dirac equation with a trapped ion

    NASA Astrophysics Data System (ADS)

    Shen, Yangchao; Zhang, Xiang; Zhang, Junhua; Casanova, Jorge; Lamata, Lucas; Solano, Enrique; Yung, Man-Hong; Zhang, Jingning; Kim, Kihwan; Department Of Physical Chemistry Collaboration

    2014-05-01

    Recently there has been growing interest in simulating relativistic effects in controllable physical system. We digitally simulate the Dirac equation in 3 +1 dimensions with a single trapped ion. We map four internal levels of 171Yb+ ion to the Dirac bispinor. The time evolution of the Dirac equation is implemented by trotter expansion. In the 3 +1 dimension, we can observe a helicoidal motion of a free Dirac particle which reduces to Zitterbewegung in 1 +1 dimension. This work was supported in part by the National Basic Research Program of China Grant 2011CBA00300, 2011CBA00301, the National Natural Science Foundation of China Grant 61033001, 61061130540. KK acknowledge the support from the recruitment program of global youth experts.

  11. The stochastic radiative transfer equation: quantum damping, Kirchoff's law and NLTE

    SciTech Connect

    Graziani, F R

    2005-01-24

    A method is presented based on the theory of quantum damping, for deriving a self consistent but approximate form of the quantum transport for photons interacting with fully ionized electron plasma. Specifically, we propose in this paper a technique of approximately including the effects of background plasma on a photon distribution function without directly solving any kinetic equations for the plasma itself. The result is a quantum Langevin equation for the photon number operator; the quantum radiative transfer equation. A dissipation term appears which is the imaginary part of the dielectric function for an electron gas with photon mediated electron-electron interactions due to absorption and re-emission. It depends only on the initial state of the plasma. A quantum noise operator also appears as a result of spontaneous emission of photons from the electron plasma. The thermal expectation value of this noise operator yields the emissivity which is exactly of the form of the Kirchoff-Planck relation. This non-zero thermal expectation value is a direct consequence of a fluctuation-dissipation relation (FDR).

  12. The Schr{umlt o}dinger and Dirac free particle equations without quantum mechanics

    SciTech Connect

    Ord, G.N.

    1996-08-01

    Einstein{close_quote}s theory of Brownian Movement has provided a well accepted microscopic model of diffusion for many years. Until recently the relationship between this model and Quantum Mechanics has been completely formal. Brownian motion provides a microscopic model for diffusion, but quantum mechanics and diffusion are related by a formal analytic continuation, so the relationship between Brownian motion and Quantum Mechanics has been correspondingly vague. Some recent work has changed this picture somewhat and here we show that a random walk model of Brownian motion produces the diffusion equation or the telegraph equations as a descriptions of particle densities, while at the same time the correlations in the space-time geometry of these same Brownian particles obey the Schr{umlt o}dinger and Dirac equations respectively. This is of interest because the equations of Quantum Mechanics appear here naturally in a classical context without the problems of interpretation they have in the usual context. {copyright} 1996 Academic Press, Inc.

  13. The equation of motion of an electron : a debate in classical and quantum physics.

    SciTech Connect

    Kim, K.-J.

    1999-01-27

    The current status of understanding of the equation of motion of an electron is summarized. Classically, a consistent, linearized theory exists for an electron of finite extent, as long as the size of the electron is larger than the classical electron radius. Nonrelativistic quantum mechanics seems to offer a tine theory even in the point-particle limit.

  14. Scaling of magneto-quantum-radiative hydrodynamic equations: from laser-produced plasmas to astrophysics

    SciTech Connect

    Cross, J. E.; Gregori, G.; Reville, B.

    2014-11-01

    We introduce the equations of magneto-quantum-radiative hydrodynamics. By rewriting them in a dimensionless form, we obtain a set of parameters that describe scale-dependent ratios of characteristic hydrodynamic quantities. We discuss how these dimensionless parameters relate to the scaling between astrophysical observations and laboratory experiments.

  15. Theta function solutions of the quantum Knizhnik-Zamolodchikov-Bernard equation for a face model

    NASA Astrophysics Data System (ADS)

    Finch, Peter E.; Weston, Robert; Zinn-Justin, Paul

    2016-02-01

    We consider the quantum Knizhnik-Zamolodchikov-Bernard equation for a face model with elliptic weights, the SOS model. We provide explicit solutions as theta functions. On the so-called combinatorial line, in which the model is equivalent to the three-colour model, these solutions are shown to be eigenvectors of the transfer matrix with periodic boundary conditions.

  16. Quantum flywheel

    NASA Astrophysics Data System (ADS)

    Levy, Amikam; Diósi, Lajos; Kosloff, Ronnie

    2016-05-01

    In this work we present the concept of a quantum flywheel coupled to a quantum heat engine. The flywheel stores useful work in its energy levels, while additional power is extracted continuously from the device. Generally, the energy exchange between a quantum engine and a quantized work repository is accompanied by heat, which degrades the charging efficiency. Specifically when the quantum harmonic oscillator acts as a work repository, quantum and thermal fluctuations dominate the dynamics. Quantum monitoring and feedback control are applied to the flywheel in order to reach steady state and regulate its operation. To maximize the charging efficiency one needs a balance between the information gained by measuring the system and the information fed back to the system. The dynamics of the flywheel are described by a stochastic master equation that accounts for the engine, the external driving, the measurement, and the feedback operations.

  17. An iterative finite difference method for solving the quantum hydrodynamic equations of motion

    SciTech Connect

    Kendrick, Brian K

    2010-01-01

    The quantum hydrodynamic equations of motion associated with the de Broglie-Bohm description of quantum mechanics describe a time evolving probability density whose 'fluid' elements evolve as a correlated ensemble of particle trajectories. These equations are intuitively appealing due to their similarities with classical fluid dynamics and the appearance of a generalized Newton's equation of motion in which the total force contains both a classical and quantum contribution. However, the direct numerical solution of the quantum hydrodynamic equations (QHE) is fraught with challenges: the probability 'fluid' is highly-compressible, it has zero viscosity, the quantum potential ('pressure') is non-linear, and if that weren't enough the quantum potential can also become singular during the course of the calculations. Collectively these properties are responsible for the notorious numerical instabilities associated with a direct numerical solution of the QHE. The most successful and stable numerical approach that has been used to date is based on the Moving Least Squares (MLS) algorithm. The improved stability of this approach is due to the repeated local least squares fitting which effectively filters or reduces the numerical noise which tends to accumulate with time. However, this method is also subject to instabilities if it is pushed too hard. In addition, the stability of the MLS approach often comes at the expense of reduced resolution or fidelity of the calculation (i.e., the MLS filtering eliminates the higher-frequency components of the solution which may be of interest). Recently, a promising new solution method has been developed which is based on an iterative solution of the QHE using finite differences. This method (referred to as the Iterative Finite Difference Method or IFDM) is straightforward to implement, computationally efficient, stable, and its accuracy and convergence properties are well understood. A brief overview of the IFDM will be presented

  18. On a derivation of the Boltzmann equation in Quantum Field Theory

    NASA Astrophysics Data System (ADS)

    Leiler, Gregor

    The Boltzmann equation (BE) is a commonly used tool for the study of non-equilibrium many particle systems. It has been introduced in 1872 by Ludwig Boltzmann and has been widely generalized throughout the years. Today it is commonly used in physical applications, from the study of ordinary fluids to problems in particle Cosmology where Quantum Field Theoretical techniques are essential. Despite its numerous experimental successes, the conceptual basis of the BE is not entirely clear. For instance, it is well known that it is not a fundamental equation of physics like, say, the Heisenberg equation (HE). A natural question then arises whether it is possible to derive the BE from physical first principles, i.e. the Heisenberg equation in Quantum Field Theory. In this work we attempted to answer this question and succeeded in deriving the BE from the HE, thus further clarifying its conceptual status. In particular, the results we have obtained are as follows. Firstly, we establish the non-perturbative validity of what we call the "pre-Boltzmann equation". The crucial point here is that this latter equation is equivalent to the Heisenberg equation. Secondly, we proceed to consider various limits of the pre-Boltzmann equation, namly the "low density" and the "weak coupling" limits, to obtain two equations that can be considered as generalizations of the BE. These limits are always taken together with the "long time" limit, which allows us to interpret the BE as an appropriate long time limit of the HE. The generalization we obtain consists in additional "correction" terms to the usual Boltzmann collision factor, and can be associated to multiple particle scattering. Unlike the pre-Boltzmann equation, these latter results are only valid pertubatively. Finally, we briefly consider the possibility to extend these results beyond said limits and outline some important aspects in this case.

  19. Some Mathematical Structures Including Simplified Non-Relativistic Quantum Teleportation Equations and Special Relativity

    SciTech Connect

    Woesler, Richard

    2007-02-21

    The computations of the present text with non-relativistic quantum teleportation equations and special relativity are totally speculative, physically correct computations can be done using quantum field theory, which remain to be done in future. Proposals for what might be called statistical time loop experiments with, e.g., photon polarization states are described when assuming the simplified non-relativistic quantum teleportation equations and special relativity. However, a closed time loop would usually not occur due to phase incompatibilities of the quantum states. Histories with such phase incompatibilities are called inconsistent ones in the present text, and it is assumed that only consistent histories would occur. This is called an exclusion principle for inconsistent histories, and it would yield that probabilities for certain measurement results change. Extended multiple parallel experiments are proposed to use this statistically for transmission of classical information over distances, and regarding time. Experiments might be testable in near future. However, first a deeper analysis, including quantum field theory, remains to be done in future.

  20. Nonlinear quantum-dynamical system based on the Kadomtsev-Petviashvili II equation

    NASA Astrophysics Data System (ADS)

    Zarmi, Yair

    2013-06-01

    The structure of soliton solutions of classical integrable nonlinear evolution equations, which can be solved through the Hirota transformation, suggests a new way for the construction of nonlinear quantum-dynamical systems that are based on the classical equations. In the new approach, the classical soliton solution is mapped into an operator, U, which is a nonlinear functional of the particle-number operators over a Fock space of quantum particles. U obeys the evolution equation; the classical soliton solutions are the eigenvalues of U in multi-particle states in the Fock space. The construction easily allows for the incorporation of particle interactions, which generate soliton effects that do not have a classical analog. In this paper, this new approach is applied to the case of the Kadomtsev-Petviashvili II equation. The nonlinear quantum-dynamical system describes a set of M = (2S + 1) particles with intrinsic spin S, which interact in clusters of 1 ≤ N ≤ (M - 1) particles.

  1. APPEL Masters with Masters #3

    NASA Video Gallery

    Masters with Masters #3 features Mike Hawes, Assoc. Administrator, Office of Independent Program Cost & Evaluation, and Lynn Cline, Deputy Assoc. Administrator for Special Operations Missions, disc...

  2. Solutions to the Painlevé V equation through supersymmetric quantum mechanics

    NASA Astrophysics Data System (ADS)

    Bermudez, David; Fernández C, David J.; Negro, Javier

    2016-08-01

    In this paper we shall use the algebraic method known as supersymmetric quantum mechanics (SUSY QM) to obtain solutions to the Painlevé V (PV) equation, a second-order nonlinear ordinary differential equation. For this purpose, we will apply first the SUSY QM treatment to the radial oscillator. In addition, we will revisit the polynomial Heisenberg algebras (PHAs) and we will study the general systems ruled by them: for first-order PHAs we obtain the radial oscillator while for third-order PHAs the potential will be determined by solutions to the PV equation. This connection allows us to introduce a simple technique for generating solutions of the PV equation expressed in terms of confluent hypergeometric functions. Finally, we will classify them into several solution hierarchies.

  3. Astrophysical Applications of Quantum Corrections to the Equation of State of a Plasma

    NASA Technical Reports Server (NTRS)

    Heckler, Andrew F.

    1994-01-01

    The quantum electrodynamic correction to the equation of state of a plasma at finite temperature is applied to the areas of solar physics and cosmology. A previously neglected, purely quantum term in the correction is found to change the equation of state in the solar core by -0.37%, which is roughly estimated to decrease the calculated high energy neutrino flux by about 2.2%. We also show that a previous calculation of the effect of this correction on big bang nucleosynthesis is incomplete, and we estimate the correction to the primordial helium abundance Y to be Delta A= 1.4 x 10(exp -4). A physical explanation for the correction is found in terms of corrections to the dispersion relation of the electron, positron, and photon.

  4. Temporal dynamics in the one-dimensional quantum Zakharov equations for plasmas

    SciTech Connect

    Misra, A. P.; Haas, F.; Banerjee, S.; Shukla, P. K.; Assis, L. P. G.

    2010-03-15

    The temporal dynamics of the quantum Zakharov equations in one spatial dimension, which describes the nonlinear interaction of quantum Langmuir waves and quantum ion-acoustic waves, is revisited by considering their solution as a superposition of three interacting wave modes in Fourier space. Previous results in the literature are modified and rectified. Periodic, chaotic, and hyperchaotic behaviors of the Fourier-mode amplitudes are identified by the analysis of Lyapunov exponent spectra and the power spectrum. The periodic route to chaos is explained through a one-parameter bifurcation analysis. The system is shown to be destabilized via a supercritical Hopf-bifurcation. The adiabatic limits of the fully spatiotemporal and reduced systems are compared from the viewpoint of integrability properties.

  5. Monotonically convergent algorithms for solving quantum optimal control problems described by an integrodifferential equation of motion

    NASA Astrophysics Data System (ADS)

    Ohtsuki, Yukiyoshi; Teranishi, Yoshiaki; Saalfrank, Peter; Turinici, Gabriel; Rabitz, Herschel

    2007-03-01

    A family of monotonically convergent algorithms is presented for solving a wide class of quantum optimal control problems satisfying an inhomogeneous integrodifferential equation of motion. The convergence behavior is examined using a four-level model system under the influence of non-Markovian relaxation. The results show that high quality solutions can be obtained over a wide range of parameters that characterize the algorithms, independent of the presence or absence of relaxation.

  6. Selection rules for the Wheeler-DeWitt equation in quantum cosmology

    NASA Astrophysics Data System (ADS)

    Barvinsky, A. O.; Kamenshchik, A. Yu.

    2014-02-01

    The incompleteness of the Dirac quantization scheme leads to a redundant set of solutions of the Wheeler-DeWitt equation for the wave function in the superspace of quantum cosmology. The selection of physically meaningful solutions that match quantum initial data can be attained by a reduction of the theory to the sector of true physical degrees of freedom and their canonical quantization. The resulting physical wave function unitarily evolving in the time variable introduced within this reduction can then be raised to the level of the cosmological wave function in the superspace of 3-metrics to form a needed subset of all solutions of the Wheeler-DeWitt equation. We apply this technique in several simple but nonlinear minisuperspace models and discuss (at both the classical and quantum level) the physical reduction in extrinsic time—the time variable determined in terms of extrinsic curvature (or momentum conjugated to the cosmological scale factor). Only this extrinsic time gauge can be consistently used in the vicinity of turning points and bounces where the scale factor reaches extremum and cannot monotonically parametrize the evolution of the system. Since the 3-metric scale factor is canonically dual to the extrinsic time variable, the transition from the physical wave function to the wave function in superspace represents a kind of generalized Fourier transform. This transformation selects square-integrable solutions of the Wheeler-DeWitt equation, which guarantees the Hermiticity of canonical operators of the Dirac quantization scheme. This makes this scheme consistent, a property that is not guaranteed with general solutions of the Wheeler-DeWitt equation. Semiclassically this means that wave functions are represented by oscillating waves in classically allowed domains of superspace and exponentially fall off in classically forbidden (underbarrier) regions. This is explicitly demonstrated in a flat Friedmann-Robertson-Walker (FRW) model with a scalar

  7. Master`s Network

    SciTech Connect

    Myers, R.E.; Riley, S.C.

    1994-12-31

    A state-wide network for Mathematics And Science Teaching Excellence Through Resources, Renewal, and Services, MASTER{sup 3}S Network is a grant-supported project designed to provide a comprehensive teacher support system for enhancing MST industry representatives, and MST professional system for enhancing MST industry representatives, and MST professional societies, a unique feature in the broad alliance of organizations involved. Made up of three inter-related projects, MASTER{sup 3}S facilitates the provision of resources, services, and opportunities for renewal for the instructional expert. Project One provides support through expert assistance as a cadre of scientists and engineers volunteer to serve as assistants in the classroom. Project Two provides support in the form of math/science summer courses, plus forums throughout the school year to offer ongoing collegial support. Project Three will soon provide support through information with the development of TROL (Teaching Resources on Line), our catalog database of locally available MST resources. The guiding principle of MASTER3S is the belief that by empowering, supporting and serving the teacher, we can most effectively impact student attitudes toward and achievement in MST subjects.

  8. Quantum theory as a description of robust experiments: Derivation of the Pauli equation

    SciTech Connect

    De Raedt, Hans; Katsnelson, Mikhail I.; Donker, Hylke C.; Michielsen, Kristel

    2015-08-15

    It is shown that the Pauli equation and the concept of spin naturally emerge from logical inference applied to experiments on a charged particle under the conditions that (i) space is homogeneous (ii) the observed events are logically independent, and (iii) the observed frequency distributions are robust with respect to small changes in the conditions under which the experiment is carried out. The derivation does not take recourse to concepts of quantum theory and is based on the same principles which have already been shown to lead to e.g. the Schrödinger equation and the probability distributions of pairs of particles in the singlet or triplet state. Application to Stern–Gerlach experiments with chargeless, magnetic particles, provides additional support for the thesis that quantum theory follows from logical inference applied to a well-defined class of experiments. - Highlights: • The Pauli equation is obtained through logical inference applied to robust experiments on a charged particle. • The concept of spin appears as an inference resulting from the treatment of two-valued data. • The same reasoning yields the quantum theoretical description of neutral magnetic particles. • Logical inference provides a framework to establish a bridge between objective knowledge gathered through experiments and their description in terms of concepts.

  9. Generalized quantum Fokker-Planck equation for photoinduced nonequilibrium processes with positive definiteness condition

    NASA Astrophysics Data System (ADS)

    Jang, Seogjoo

    2016-06-01

    This work provides a detailed derivation of a generalized quantum Fokker-Planck equation (GQFPE) appropriate for photo-induced quantum dynamical processes. The path integral method pioneered by Caldeira and Leggett (CL) [Physica A 121, 587 (1983)] is extended by utilizing a nonequilibrium influence functional applicable to different baths for the ground and the excited electronic states. Both nonequilibrium and non-Markovian effects are accounted for consistently by expanding the paths in the exponents of the influence functional up to the second order with respect to time. This procedure results in approximations involving only single time integrations for the exponents of the influence functional but with additional time dependent boundary terms that have been ignored in previous works. The boundary terms complicate the derivation of a time evolution equation but do not affect position dependent physical observables or the dynamics in the steady state limit. For an effective density operator with the boundary terms factored out, a time evolution equation is derived, through short time expansion of the effective action and Gaussian integration in analytically continued complex domain of space. This leads to a compact form of the GQFPE with time dependent kernels and additional terms, which renders the resulting equation to be in the Dekker form [Phys. Rep. 80, 1 (1981)]. Major terms of the equation are analyzed for the case of Ohmic spectral density with Drude cutoff, which shows that the new GQFPE satisfies the positive definiteness condition in medium to high temperature limit. Steady state limit of the GQFPE is shown to approach the well-known expression derived by CL in the high temperature and Markovian bath limit and also provides additional corrections due to quantum and non-Markovian effects of the bath.

  10. Functional integral equation for the complete effective action in quantum field theory

    NASA Astrophysics Data System (ADS)

    Scharnhorst, K.

    1997-02-01

    Based on a methodological analysis of the effective action approach, certain conceptual foundations of quantum field theory are reconsidered to establish a quest for an equation for the effective action. Relying on the functional integral formulation of Lagrangian quantum field theory, we propose a functional integral equation for the complete effective action which can be understood as a certain fixed-point condition. This is motivated by a critical attitude toward the distinction, artificial from an experimental point of view, between classical and effective action. While for free field theories nothing new is accomplished, for interacting theories the concept differs from the established paradigm. The analysis of this new concept concentrates on gauge field theories, treating QED as the prototype model. An approximative approach to the functional integral equation for the complete effective action of QED is exploited to obtain certain nonperturbative information about the quadratic kernels of the action. As a particular application the approximate calculation of the QED coupling constant α is explicitly studied. It is understood as one of the characteristics of a fixed point given as a solution of the functional integral equation proposed. Finally, within the present approach the vacuum energy problem is considered, as are possible implications for the concept of induced gravity.

  11. Nonlinear quantum-mechanical system associated with Sine-Gordon equation in (1 + 2) dimensions

    SciTech Connect

    Zarmi, Yair

    2014-10-15

    Despite the fact that it is not integrable, the (1 + 2)-dimensional Sine-Gordon equation has N-soliton solutions, whose velocities are lower than the speed of light (c = 1), for all N ≥ 1. Based on these solutions, a quantum-mechanical system is constructed over a Fock space of particles. The coordinate of each particle is an angle around the unit circle. U, a nonlinear functional of the particle number-operators, which obeys the Sine-Gordon equation in (1 + 2) dimensions, is constructed. Its eigenvalues on N-particle states in the Fock space are the slower-than-light, N-soliton solutions of the equation. A projection operator (a nonlinear functional of U), which vanishes on the single-particle subspace, is a mass-density generator. Its eigenvalues on multi-particle states play the role of the mass density of structures that emulate free, spatially extended, relativistic particles. The simplicity of the quantum-mechanical system allows for the incorporation of perturbations with particle interactions, which have the capacity to “annihilate” and “create” solitons – an effect that does not have an analog in perturbed classical nonlinear evolution equations.

  12. Unified treatment of quantum coherent and incoherent hopping dynamics in electronic energy transfer: reduced hierarchy equation approach.

    PubMed

    Ishizaki, Akihito; Fleming, Graham R

    2009-06-21

    A new quantum dynamic equation for excitation energy transfer is developed which can describe quantum coherent wavelike motion and incoherent hopping in a unified manner. The developed equation reduces to the conventional Redfield theory and Forster theory in their respective limits of validity. In the regime of coherent wavelike motion, the equation predicts several times longer lifetime of electronic coherence between chromophores than does the conventional Redfield equation. Furthermore, we show quantum coherent motion can be observed even when reorganization energy is large in comparison to intersite electronic coupling (the Forster incoherent regime). In the region of small reorganization energy, slow fluctuation sustains longer-lived coherent oscillation, whereas the Markov approximation in the Redfield framework causes infinitely fast fluctuation and then collapses the quantum coherence. In the region of large reorganization energy, sluggish dissipation of reorganization energy increases the time electronic excitation stays above an energy barrier separating chromophores and thus prolongs delocalization over the chromophores.

  13. Orbital HP-Clouds for Solving Schr?dinger Equation inQuantum Mechanics

    SciTech Connect

    Chen, J; Hu, W; Puso, M

    2006-10-19

    Solving Schroedinger equation in quantum mechanics presents a challenging task in numerical methods due to the high order behavior and high dimension characteristics in the wave functions, in addition to the highly coupled nature between wave functions. This work introduces orbital and polynomial enrichment functions to the partition of unity for solution of Schroedinger equation under the framework of HP-Clouds. An intrinsic enrichment of orbital function and extrinsic enrichment of monomial functions are proposed. Due to the employment of higher order basis functions, a higher order stabilized conforming nodal integration is developed. The proposed methods are implemented using the density functional theory for solution of Schroedinger equation. Analysis of several single and multi-electron/nucleus structures demonstrates the effectiveness of the proposed method.

  14. Matrix continued fraction approach to the relativistic quantum mechanical spin-zero Feshbach-Villars equations

    NASA Astrophysics Data System (ADS)

    Brown, Natalie

    In this thesis we solve the Feshbach-Villars equations for spin-zero particles through use of matrix continued fractions. The Feshbach-Villars equations are derived from the Klein-Gordon equation and admit, for the Coulomb potential on an appropriate basis, a Hamiltonian form that has infinite symmetric band-matrix structure. The corresponding representation of the Green's operator of such a matrix can be given as a matrix continued fraction. Furthermore, we propose a finite dimensional representation for the potential operator such that it retains some information about the whole Hilbert space. Combining these two techniques, we are able to solve relativistic quantum mechanical problems of a spin-zero particle in a Coulomb-like potential with a high level of accuracy.

  15. A new functional flow equation for Einstein-Cartan quantum gravity

    NASA Astrophysics Data System (ADS)

    Harst, U.; Reuter, M.

    2015-03-01

    We construct a special-purpose functional flow equation which facilitates non-perturbative renormalization group (RG) studies on theory spaces involving a large number of independent field components that are prohibitively complicated using standard methods. Its main motivation are quantum gravity theories in which the gravitational degrees of freedom are carried by a complex system of tensor fields, a prime example being Einstein-Cartan theory, possibly coupled to matter. We describe a sequence of approximation steps leading from the functional RG equation of the Effective Average Action to the new flow equation which, as a consequence, is no longer fully exact on the untruncated theory space. However, it is by far more "user friendly" when it comes to projecting the abstract equation on a concrete (truncated) theory space and computing explicit beta-functions. The necessary amount of (tensor) algebra reduces drastically, and the usually very hard problem of diagonalizing the pertinent Hessian operator is sidestepped completely. In this paper we demonstrate the reliability of the simplified equation by applying it to a truncation of the Einstein-Cartan theory space. It is parametrized by a scale dependent Holst action, depending on a O(4) spin-connection and the tetrad as the independent field variables. We compute the resulting RG flow, focusing in particular on the running of the Immirzi parameter, and compare it to the results of an earlier computation where the exact equation had been applied to the same truncation. We find consistency between the two approaches and provide further evidence for the conjectured non-perturbative renormalizability (asymptotic safety) of quantum Einstein-Cartan gravity. We also investigate a duality symmetry relating small and large values of the Immirzi parameter (γ → 1 / γ) which is displayed by the beta-functions in the absence of a cosmological constant.

  16. Time-evolution of quantum systems via a complex nonlinear Riccati equation. I. Conservative systems with time-independent Hamiltonian

    SciTech Connect

    Cruz, Hans; Schuch, Dieter; Castaños, Octavio; Rosas-Ortiz, Oscar

    2015-09-15

    The sensitivity of the evolution of quantum uncertainties to the choice of the initial conditions is shown via a complex nonlinear Riccati equation leading to a reformulation of quantum dynamics. This sensitivity is demonstrated for systems with exact analytic solutions with the form of Gaussian wave packets. In particular, one-dimensional conservative systems with at most quadratic Hamiltonians are studied.

  17. Wave front-ray synthesis for solving the multidimensional quantum Hamilton-Jacobi equation.

    PubMed

    Wyatt, Robert E; Chou, Chia-Chun

    2011-08-21

    A Cauchy initial-value approach to the complex-valued quantum Hamilton-Jacobi equation (QHJE) is investigated for multidimensional systems. In this approach, ray segments foliate configuration space which is laminated by surfaces of constant action. The QHJE incorporates all quantum effects through a term involving the divergence of the quantum momentum function (QMF). The divergence term may be expressed as a sum of two terms, one involving displacement along the ray and the other incorporating the local curvature of the action surface. It is shown that curvature of the wave front may be computed from coefficients of the first and second fundamental forms from differential geometry that are associated with the surface. Using the expression for the divergence, the QHJE becomes a Riccati-type ordinary differential equation (ODE) for the complex-valued QMF, which is parametrized by the arc length along the ray. In order to integrate over possible singularities in the QMF, a stable and accurate Möbius propagator is introduced. This method is then used to evolve rays and wave fronts for four systems in two and three dimensions. From the QMF along each ray, the wave function can be easily computed. Computational difficulties that may arise are described and some ways to circumvent them are presented.

  18. Bernoulli's formula and Poisson's equations for a confined quantum gas: Effects due to a moving piston

    NASA Astrophysics Data System (ADS)

    Nakamura, Katsuhiro; Sobirov, Zarifboy A.; Matrasulov, Davron U.; Avazbaev, Sanat K.

    2012-12-01

    We study a nonequilibrium equation of states of an ideal quantum gas confined in the cavity under a moving piston with a small but finite velocity in the case in which the cavity wall suddenly begins to move at the time origin. Confining ourselves to the thermally isolated process, the quantum nonadiabatic (QNA) contribution to Poisson's adiabatic equations and to Bernoulli's formula which bridges the pressure and internal energy is elucidated. We carry out a statistical mean of the nonadiabatic (time-reversal-symmetric) force operator found in our preceding paper [Nakamura , Phys. Rev. EPLEEE81539-375510.1103/PhysRevE.83.041133 83, 041133 (2011)] in both the low-temperature quantum-mechanical and high-temperature quasiclassical regimes. The QNA contribution, which is proportional to the square of the piston's velocity and to the inverse of the longitudinal size of the cavity, has a coefficient that is dependent on the temperature, gas density, and dimensionality of the cavity. The investigation is done for a unidirectionally expanding three-dimensional (3D) rectangular parallelepiped cavity as well as its 1D version. Its relevance in a realistic nanoscale heat engine is discussed.

  19. Wave front-ray synthesis for solving the multidimensional quantum Hamilton-Jacobi equation.

    PubMed

    Wyatt, Robert E; Chou, Chia-Chun

    2011-08-21

    A Cauchy initial-value approach to the complex-valued quantum Hamilton-Jacobi equation (QHJE) is investigated for multidimensional systems. In this approach, ray segments foliate configuration space which is laminated by surfaces of constant action. The QHJE incorporates all quantum effects through a term involving the divergence of the quantum momentum function (QMF). The divergence term may be expressed as a sum of two terms, one involving displacement along the ray and the other incorporating the local curvature of the action surface. It is shown that curvature of the wave front may be computed from coefficients of the first and second fundamental forms from differential geometry that are associated with the surface. Using the expression for the divergence, the QHJE becomes a Riccati-type ordinary differential equation (ODE) for the complex-valued QMF, which is parametrized by the arc length along the ray. In order to integrate over possible singularities in the QMF, a stable and accurate Möbius propagator is introduced. This method is then used to evolve rays and wave fronts for four systems in two and three dimensions. From the QMF along each ray, the wave function can be easily computed. Computational difficulties that may arise are described and some ways to circumvent them are presented. PMID:21861551

  20. Wave front-ray synthesis for solving the multidimensional quantum Hamilton-Jacobi equation

    SciTech Connect

    Wyatt, Robert E.; Chou, Chia-Chun

    2011-08-21

    A Cauchy initial-value approach to the complex-valued quantum Hamilton-Jacobi equation (QHJE) is investigated for multidimensional systems. In this approach, ray segments foliate configuration space which is laminated by surfaces of constant action. The QHJE incorporates all quantum effects through a term involving the divergence of the quantum momentum function (QMF). The divergence term may be expressed as a sum of two terms, one involving displacement along the ray and the other incorporating the local curvature of the action surface. It is shown that curvature of the wave front may be computed from coefficients of the first and second fundamental forms from differential geometry that are associated with the surface. Using the expression for the divergence, the QHJE becomes a Riccati-type ordinary differential equation (ODE) for the complex-valued QMF, which is parametrized by the arc length along the ray. In order to integrate over possible singularities in the QMF, a stable and accurate Moebius propagator is introduced. This method is then used to evolve rays and wave fronts for four systems in two and three dimensions. From the QMF along each ray, the wave function can be easily computed. Computational difficulties that may arise are described and some ways to circumvent them are presented.

  1. Photocurrents in semiconductors and semiconductor quantum wells analyzed by k.p-based Bloch equations

    NASA Astrophysics Data System (ADS)

    Podzimski, Reinold; Duc, Huynh Thanh; Priyadarshi, Shekhar; Schmidt, Christian; Bieler, Mark; Meier, Torsten

    2016-03-01

    Using a microscopic theory that combines k.p band structure calculations with multisubband semiconductor Bloch equations we are capable of computing coherent optically-induced rectification, injection, and shift currents in semiconductors and semiconductor nanostructures. A 14-band k.p theory has been employed to obtain electron states in non-centrosymmetric semiconductor systems. Numerical solutions of the multisubband Bloch equations provide a detailed and transparent description of the dynamics of the material excitations in terms of interband and intersubband polarizations/coherences and occupations. Our approach allows us to calculate and analyze photocurrents in the time and the frequency domains for bulk as well as quantum well and quantum wire systems with various growth directions. As examples, we present theoretical results on the rectification and shift currents in bulk GaAs and GaAs-based quantum wells. Moreover, we compare our results with experiments on shift currents. In the experiments the terahertz radiation emitted from the transient currents is detected via electro-optic sampling. This comparison is important from two perspectives. First, it helps to validate the theoretical model. Second, it allows us to investigate the microscopic origins of interesting features observed in the experiments.

  2. Open Quantum Dynamics Calculations with the Hierarchy Equations of Motion on Parallel Computers.

    PubMed

    Strümpfer, Johan; Schulten, Klaus

    2012-08-14

    Calculating the evolution of an open quantum system, i.e., a system in contact with a thermal environment, has presented a theoretical and computational challenge for many years. With the advent of supercomputers containing large amounts of memory and many processors, the computational challenge posed by the previously intractable theoretical models can now be addressed. The hierarchy equations of motion present one such model and offer a powerful method that remained under-utilized so far due to its considerable computational expense. By exploiting concurrent processing on parallel computers the hierarchy equations of motion can be applied to biological-scale systems. Herein we introduce the quantum dynamics software PHI, that solves the hierarchical equations of motion. We describe the integrator employed by PHI and demonstrate PHI's scaling and efficiency running on large parallel computers by applying the software to the calculation of inter-complex excitation transfer between the light harvesting complexes 1 and 2 of purple photosynthetic bacteria, a 50 pigment system. PMID:23105920

  3. A device adaptive inflow boundary condition for Wigner equations of quantum transport

    SciTech Connect

    Jiang, Haiyan; Lu, Tiao; Cai, Wei

    2014-02-01

    In this paper, an improved inflow boundary condition is proposed for Wigner equations in simulating a resonant tunneling diode (RTD), which takes into consideration the band structure of the device. The original Frensley inflow boundary condition prescribes the Wigner distribution function at the device boundary to be the semi-classical Fermi–Dirac distribution for free electrons in the device contacts without considering the effect of the quantum interaction inside the quantum device. The proposed device adaptive inflow boundary condition includes this effect by assigning the Wigner distribution to the value obtained from the Wigner transform of wave functions inside the device at zero external bias voltage, thus including the dominant effect on the electron distribution in the contacts due to the device internal band energy profile. Numerical results on computing the electron density inside the RTD under various incident waves and non-zero bias conditions show much improvement by the new boundary condition over the traditional Frensley inflow boundary condition.

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

    NASA Astrophysics Data System (ADS)

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

    2016-09-01

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

  5. A device adaptive inflow boundary condition for Wigner equations of quantum transport

    NASA Astrophysics Data System (ADS)

    Jiang, Haiyan; Lu, Tiao; Cai, Wei

    2014-02-01

    In this paper, an improved inflow boundary condition is proposed for Wigner equations in simulating a resonant tunneling diode (RTD), which takes into consideration the band structure of the device. The original Frensley inflow boundary condition prescribes the Wigner distribution function at the device boundary to be the semi-classical Fermi-Dirac distribution for free electrons in the device contacts without considering the effect of the quantum interaction inside the quantum device. The proposed device adaptive inflow boundary condition includes this effect by assigning the Wigner distribution to the value obtained from the Wigner transform of wave functions inside the device at zero external bias voltage, thus including the dominant effect on the electron distribution in the contacts due to the device internal band energy profile. Numerical results on computing the electron density inside the RTD under various incident waves and non-zero bias conditions show much improvement by the new boundary condition over the traditional Frensley inflow boundary condition.

  6. Quantum Numbers of Eigenstates of Generalized de Broglie-Bargmann- Wigner Equations for Fermions with Partonic Substructure

    NASA Astrophysics Data System (ADS)

    Stumpf, H.

    2003-01-01

    Generalized de Broglie-Bargmann-Wigner (BBW) equations are relativistically invariant quantum mechanical many body equations with nontrivial interaction, selfregularization and probability interpretation. Owing to these properties these equations are a suitable means for describing relativistic bound states of fermions. In accordance with de Broglie's fusion theory and modern assumptions about the partonic substructure of elementary fermions, i.e., leptons and quarks, the three-body generalized BBW-equations are investigated. The transformation properties and quantum numbers of the three-parton equations under the relevant group actions are elaborated in detail. Section 3 deals with the action of the isospin group SU(2), a U(1) global gauge group for the fermion number, the hypercharge and charge generators. The resulting quantum numbers of the composite partonic systems can be adapted to those of the phenomenological particles to be described. The space-time transformations and in particular rotations generated by angular momentum operators are considered in Section 4. Based on the compatibility of the BBW-equations and the group theoretical constraints, in Sect. 5 integral equations are formulated in a representation with diagonal energy and total angular momentum variables. The paper provides new insight into the solution space and quantum labels of resulting integral equations for three parton states and prepares the ground for representing leptons and quarks as composite systems.

  7. Production of a sterile species: Quantum kinetics

    SciTech Connect

    Ho, Chiu Man; Boyanovsky, D.; Ho, C.M.

    2007-04-23

    Production of a sterile species is studied within an effective model of active-sterile neutrino mixing in a medium in thermal equilibrium. The quantum kinetic equations for the distribution functions and coherences are obtained from two independent methods: the effective action and the quantum master equation. The decoherence time scale for active-sterile oscillations is tau(dec)=2/Gamma(aa), but the evolution of the distribution functions is determined by the two different time scales associated with the damping rates of the quasiparticle modes in the medium: Gamma(1)=Gamma(aa)cos^2theta(m); Gamma(2)=Gamma(aa)sin^2theta(m) where Gamma(aa) is the interaction rate of the active species in the absence of mixing and theta(m) the mixing angle in the medium. These two time scales are widely different away from Mikheyev-Smirnov-Wolfenstein resonances and preclude the kinetic description of active-sterile production in terms of a simple rate equation. We give the complete set of quantum kinetic equations for the active and sterile populations and coherences and discuss in detail the various approximations. A generalization of the active-sterile transition probability in a medium is provided via the quantum master equation. We derive explicitly the usual quantum kinetic equations in terms of the"polarization vector" and show their equivalence to those obtained from the quantum master equation and effective action.

  8. Theoretical study on electromagnetically induced transparency in molecular aggregate models using quantum Liouville equation method

    SciTech Connect

    Minami, Takuya; Nakano, Masayoshi

    2015-01-22

    Electromagnetically induced transparency (EIT), which is known as an efficient control method of optical absorption property, is investigated using the polarizability spectra and population dynamics obtained by solving the quantum Liouville equation. In order to clarify the intermolecular interaction effect on EIT, we examine several molecular aggregate models composed of three-state monomers with the dipole-dipole coupling. On the basis of the present results, we discuss the applicability of EIT in molecular aggregate systems to a new type of optical switch.

  9. Time-dependent treatment of scattering. II - Novel integral equation approach to quantum wave packets

    NASA Technical Reports Server (NTRS)

    Sharafeddin, Omar A.; Judson, Richard S.; Kouri, Donald J.; Hoffman, David K.

    1990-01-01

    The novel wave-packet propagation scheme presented is based on the time-dependent form of the Lippman-Schwinger integral equation and does not require extensive matrix inversions, thereby facilitating application to systems in which some degrees of freedom express the potential in a basis expansion. The matrix to be inverted is a function of the kinetic energy operator, and is accordingly diagonal in a Bessel function basis set. Transition amplitudes for various orbital angular momentum quantum numbers are obtainable via either Fourier transform of the amplitude density from the time to the energy domain, or the direct analysis of the scattered wave packet.

  10. Dirac Equation and Quantum Relativistic Effects in a Single Trapped Ion

    SciTech Connect

    Lamata, L.; Leon, J.; Schaetz, T.; Solano, E.

    2007-06-22

    We present a method of simulating the Dirac equation in 3+1 dimensions for a free spin-1/2 particle in a single trapped ion. The Dirac bispinor is represented by four ionic internal states, and position and momentum of the Dirac particle are associated with the respective ionic variables. We show also how to simulate the simplified 1+1 case, requiring the manipulation of only two internal levels and one motional degree of freedom. Moreover, we study relevant quantum-relativistic effects, like the Zitterbewegung and Klein's paradox, the transition from massless to massive fermions, and the relativistic and nonrelativistic limits, via the tuning of controllable experimental parameters.

  11. Scattering problems in the fractional quantum mechanics governed by the 2D space-fractional Schrödinger equation

    SciTech Connect

    Dong, Jianping

    2014-03-15

    The 2D space-fractional Schrödinger equation in the time-independent and time-dependent cases for the scattering problems in the fractional quantum mechanics is studied. We define the Green's functions for the two cases and give the mathematical expression of them in infinite series form and in terms of some special functions. The asymptotic formulas of the Green's functions are also given, and applied to get the approximate wave functions for the fractional quantum scattering problems. These results contain those in the standard (integer) quantum mechanics as special cases, and can be applied to study the complex quantum systems.

  12. Rate equations model and optical external efficiency of optically pumped electrically driven terahertz quantum cascade lasers

    NASA Astrophysics Data System (ADS)

    Hamadou, A.; Thobel, J.-L.; Lamari, S.

    2016-10-01

    A four level rate equations model for a terahertz optically pumped electrically driven quantum cascade laser is here introduced and used to model the system both analytically and numerically. In the steady state, both in the presence and absence of the terahertz optical field, we solve the resulting nonlinear system of equations and obtain closed form expressions for the levels occupation, population inversion as well as the mid-infrared pump threshold intensity in terms of the device parameters. We also derive, for the first time for this system, an analytical formula for the optical external efficiency and analyze the simultaneous effects of the cavity length and pump intensity on it. At moderate to high pump intensities, we find that the optical external efficiency scales roughly as the reciprocal of the cavity length.

  13. The quantum equations of state of plasma under the influence of a weak magnetic field

    SciTech Connect

    Hussein, N. A.; Eisa, D. A.; Eldin, M. G.

    2012-05-15

    The aim of this paper is to calculate the magnetic quantum equations of state of plasma, the calculation is based on the magnetic binary Slater sum in the case of low density. We consider only the thermal equilibrium plasma in the case of n{lambda}{sub ab}{sup 3} Much-Less-Than 1, where {lambda}{sub ab}{sup 2}=( Planck-Constant-Over-Two-Pi {sup 2}/m{sub ab}KT) is the thermal De Broglie wave length between two particles. The formulas contain the contributions of the magnetic field effects. Using these results we compute the magnetization and the magnetic susceptibility. Our equation of state is compared with others.

  14. Partial differential equations constrained combinatorial optimization on an adiabatic quantum computer

    NASA Astrophysics Data System (ADS)

    Chandra, Rishabh

    Partial differential equation-constrained combinatorial optimization (PDECCO) problems are a mixture of continuous and discrete optimization problems. PDECCO problems have discrete controls, but since the partial differential equations (PDE) are continuous, the optimization space is continuous as well. Such problems have several applications, such as gas/water network optimization, traffic optimization, micro-chip cooling optimization, etc. Currently, no efficient classical algorithm which guarantees a global minimum for PDECCO problems exists. A new mapping has been developed that transforms PDECCO problem, which only have linear PDEs as constraints, into quadratic unconstrained binary optimization (QUBO) problems that can be solved using an adiabatic quantum optimizer (AQO). The mapping is efficient, it scales polynomially with the size of the PDECCO problem, requires only one PDE solve to form the QUBO problem, and if the QUBO problem is solved correctly and efficiently on an AQO, guarantees a global optimal solution for the original PDECCO problem.

  15. Orbital free DFT versus single density equation: a perspective through quantum domain behavior of a classically chaotic system.

    PubMed

    Chakraborty, Debdutta; Kar, Susmita; Chattaraj, Pratim Kumar

    2015-12-21

    The orbital free density functional theory and the single density equation approach are formally equivalent. An orbital free density based quantum dynamical strategy is used to study the quantum-classical correspondence in both weakly and strongly coupled van der Pol and Duffing oscillators in the presence of an external electric field in one dimension. The resulting quantum hydrodynamic equations of motion are solved through an implicit Euler type real space method involving a moving weighted least square technique. The Lagrangian framework used here allows the numerical grid points to follow the wave packet trajectory. The associated classical equations of motion are solved using a sixth order Runge-Kutta method and the Ehrenfest dynamics is followed through the solution of the time dependent Schrodinger equation using a time dependent Fourier Grid Hamiltonian technique. Various diagnostics reveal a close parallelism between classical regular as well as chaotic dynamics and that obtained from the Bohmian mechanics. PMID:26033095

  16. Real-time and imaginary-time quantum hierarchal Fokker-Planck equations

    SciTech Connect

    Tanimura, Yoshitaka

    2015-04-14

    We consider a quantum mechanical system represented in phase space (referred to hereafter as “Wigner space”), coupled to a harmonic oscillator bath. We derive quantum hierarchal Fokker-Planck (QHFP) equations not only in real time but also in imaginary time, which represents an inverse temperature. This is an extension of a previous work, in which we studied a spin-boson system, to a Brownian system. It is shown that the QHFP in real time obtained from a correlated thermal equilibrium state of the total system possesses the same form as those obtained from a factorized initial state. A modified terminator for the hierarchal equations of motion is introduced to treat the non-Markovian case more efficiently. Using the imaginary-time QHFP, numerous thermodynamic quantities, including the free energy, entropy, internal energy, heat capacity, and susceptibility, can be evaluated for any potential. These equations allow us to treat non-Markovian, non-perturbative system-bath interactions at finite temperature. Through numerical integration of the real-time QHFP for a harmonic system, we obtain the equilibrium distributions, the auto-correlation function, and the first- and second-order response functions. These results are compared with analytically exact results for the same quantities. This provides a critical test of the formalism for a non-factorized thermal state and elucidates the roles of fluctuation, dissipation, non-Markovian effects, and system-bath coherence. Employing numerical solutions of the imaginary-time QHFP, we demonstrate the capability of this method to obtain thermodynamic quantities for any potential surface. It is shown that both types of QHFP equations can produce numerical results of any desired accuracy. The FORTRAN source codes that we developed, which allow for the treatment of Wigner space dynamics with any potential form (TanimuranFP15 and ImTanimuranFP15), are provided as the supplementary material.

  17. Real-time and imaginary-time quantum hierarchal Fokker-Planck equations.

    PubMed

    Tanimura, Yoshitaka

    2015-04-14

    We consider a quantum mechanical system represented in phase space (referred to hereafter as "Wigner space"), coupled to a harmonic oscillator bath. We derive quantum hierarchal Fokker-Planck (QHFP) equations not only in real time but also in imaginary time, which represents an inverse temperature. This is an extension of a previous work, in which we studied a spin-boson system, to a Brownian system. It is shown that the QHFP in real time obtained from a correlated thermal equilibrium state of the total system possesses the same form as those obtained from a factorized initial state. A modified terminator for the hierarchal equations of motion is introduced to treat the non-Markovian case more efficiently. Using the imaginary-time QHFP, numerous thermodynamic quantities, including the free energy, entropy, internal energy, heat capacity, and susceptibility, can be evaluated for any potential. These equations allow us to treat non-Markovian, non-perturbative system-bath interactions at finite temperature. Through numerical integration of the real-time QHFP for a harmonic system, we obtain the equilibrium distributions, the auto-correlation function, and the first- and second-order response functions. These results are compared with analytically exact results for the same quantities. This provides a critical test of the formalism for a non-factorized thermal state and elucidates the roles of fluctuation, dissipation, non-Markovian effects, and system-bath coherence. Employing numerical solutions of the imaginary-time QHFP, we demonstrate the capability of this method to obtain thermodynamic quantities for any potential surface. It is shown that both types of QHFP equations can produce numerical results of any desired accuracy. The FORTRAN source codes that we developed, which allow for the treatment of Wigner space dynamics with any potential form (TanimuranFP15 and ImTanimuranFP15), are provided as the supplementary material. PMID:25877565

  18. Real-time and imaginary-time quantum hierarchal Fokker-Planck equations.

    PubMed

    Tanimura, Yoshitaka

    2015-04-14

    We consider a quantum mechanical system represented in phase space (referred to hereafter as "Wigner space"), coupled to a harmonic oscillator bath. We derive quantum hierarchal Fokker-Planck (QHFP) equations not only in real time but also in imaginary time, which represents an inverse temperature. This is an extension of a previous work, in which we studied a spin-boson system, to a Brownian system. It is shown that the QHFP in real time obtained from a correlated thermal equilibrium state of the total system possesses the same form as those obtained from a factorized initial state. A modified terminator for the hierarchal equations of motion is introduced to treat the non-Markovian case more efficiently. Using the imaginary-time QHFP, numerous thermodynamic quantities, including the free energy, entropy, internal energy, heat capacity, and susceptibility, can be evaluated for any potential. These equations allow us to treat non-Markovian, non-perturbative system-bath interactions at finite temperature. Through numerical integration of the real-time QHFP for a harmonic system, we obtain the equilibrium distributions, the auto-correlation function, and the first- and second-order response functions. These results are compared with analytically exact results for the same quantities. This provides a critical test of the formalism for a non-factorized thermal state and elucidates the roles of fluctuation, dissipation, non-Markovian effects, and system-bath coherence. Employing numerical solutions of the imaginary-time QHFP, we demonstrate the capability of this method to obtain thermodynamic quantities for any potential surface. It is shown that both types of QHFP equations can produce numerical results of any desired accuracy. The FORTRAN source codes that we developed, which allow for the treatment of Wigner space dynamics with any potential form (TanimuranFP15 and ImTanimuranFP15), are provided as the supplementary material.

  19. Real-time and imaginary-time quantum hierarchal Fokker-Planck equations

    NASA Astrophysics Data System (ADS)

    Tanimura, Yoshitaka

    2015-04-01

    We consider a quantum mechanical system represented in phase space (referred to hereafter as "Wigner space"), coupled to a harmonic oscillator bath. We derive quantum hierarchal Fokker-Planck (QHFP) equations not only in real time but also in imaginary time, which represents an inverse temperature. This is an extension of a previous work, in which we studied a spin-boson system, to a Brownian system. It is shown that the QHFP in real time obtained from a correlated thermal equilibrium state of the total system possesses the same form as those obtained from a factorized initial state. A modified terminator for the hierarchal equations of motion is introduced to treat the non-Markovian case more efficiently. Using the imaginary-time QHFP, numerous thermodynamic quantities, including the free energy, entropy, internal energy, heat capacity, and susceptibility, can be evaluated for any potential. These equations allow us to treat non-Markovian, non-perturbative system-bath interactions at finite temperature. Through numerical integration of the real-time QHFP for a harmonic system, we obtain the equilibrium distributions, the auto-correlation function, and the first- and second-order response functions. These results are compared with analytically exact results for the same quantities. This provides a critical test of the formalism for a non-factorized thermal state and elucidates the roles of fluctuation, dissipation, non-Markovian effects, and system-bath coherence. Employing numerical solutions of the imaginary-time QHFP, we demonstrate the capability of this method to obtain thermodynamic quantities for any potential surface. It is shown that both types of QHFP equations can produce numerical results of any desired accuracy. The FORTRAN source codes that we developed, which allow for the treatment of Wigner space dynamics with any potential form (TanimuranFP15 and ImTanimuranFP15), are provided as the supplementary material.

  20. Stochastic chemical kinetics and the total quasi-steady-state assumption: application to the stochastic simulation algorithm and chemical master equation.

    PubMed

    Macnamara, Shev; Bersani, Alberto M; Burrage, Kevin; Sidje, Roger B

    2008-09-01

    Recently the application of the quasi-steady-state approximation (QSSA) to the stochastic simulation algorithm (SSA) was suggested for the purpose of speeding up stochastic simulations of chemical systems that involve both relatively fast and slow chemical reactions [Rao and Arkin, J. Chem. Phys. 118, 4999 (2003)] and further work has led to the nested and slow-scale SSA. Improved numerical efficiency is obtained by respecting the vastly different time scales characterizing the system and then by advancing only the slow reactions exactly, based on a suitable approximation to the fast reactions. We considerably extend these works by applying the QSSA to numerical methods for the direct solution of the chemical master equation (CME) and, in particular, to the finite state projection algorithm [Munsky and Khammash, J. Chem. Phys. 124, 044104 (2006)], in conjunction with Krylov methods. In addition, we point out some important connections to the literature on the (deterministic) total QSSA (tQSSA) and place the stochastic analogue of the QSSA within the more general framework of aggregation of Markov processes. We demonstrate the new methods on four examples: Michaelis-Menten enzyme kinetics, double phosphorylation, the Goldbeter-Koshland switch, and the mitogen activated protein kinase cascade. Overall, we report dramatic improvements by applying the tQSSA to the CME solver.

  1. The chemical master equation approach to nonequilibrium steady-state of open biochemical systems: linear single-molecule enzyme kinetics and nonlinear biochemical reaction networks.

    PubMed

    Qian, Hong; Bishop, Lisa M

    2010-09-20

    We develop the stochastic, chemical master equation as a unifying approach to the dynamics of biochemical reaction systems in a mesoscopic volume under a living environment. A living environment provides a continuous chemical energy input that sustains the reaction system in a nonequilibrium steady state with concentration fluctuations. We discuss the linear, unimolecular single-molecule enzyme kinetics, phosphorylation-dephosphorylation cycle (PdPC) with bistability, and network exhibiting oscillations. Emphasis is paid to the comparison between the stochastic dynamics and the prediction based on the traditional approach based on the Law of Mass Action. We introduce the difference between nonlinear bistability and stochastic bistability, the latter has no deterministic counterpart. For systems with nonlinear bistability, there are three different time scales: (a) individual biochemical reactions, (b) nonlinear network dynamics approaching to attractors, and (c) cellular evolution. For mesoscopic systems with size of a living cell, dynamics in (a) and (c) are stochastic while that with (b) is dominantly deterministic. Both (b) and (c) are emergent properties of a dynamic biochemical network; We suggest that the (c) is most relevant to major cellular biochemical processes such as epi-genetic regulation, apoptosis, and cancer immunoediting. The cellular evolution proceeds with transitions among the attractors of (b) in a "punctuated equilibrium" manner.

  2. Method of conditional moments (MCM) for the Chemical Master Equation: a unified framework for the method of moments and hybrid stochastic-deterministic models.

    PubMed

    Hasenauer, J; Wolf, V; Kazeroonian, A; Theis, F J

    2014-09-01

    The time-evolution of continuous-time discrete-state biochemical processes is governed by the Chemical Master Equation (CME), which describes the probability of the molecular counts of each chemical species. As the corresponding number of discrete states is, for most processes, large, a direct numerical simulation of the CME is in general infeasible. In this paper we introduce the method of conditional moments (MCM), a novel approximation method for the solution of the CME. The MCM employs a discrete stochastic description for low-copy number species and a moment-based description for medium/high-copy number species. The moments of the medium/high-copy number species are conditioned on the state of the low abundance species, which allows us to capture complex correlation structures arising, e.g., for multi-attractor and oscillatory systems. We prove that the MCM provides a generalization of previous approximations of the CME based on hybrid modeling and moment-based methods. Furthermore, it improves upon these existing methods, as we illustrate using a model for the dynamics of stochastic single-gene expression. This application example shows that due to the more general structure, the MCM allows for the approximation of multi-modal distributions.

  3. The Chemical Master Equation Approach to Nonequilibrium Steady-State of Open Biochemical Systems: Linear Single-Molecule Enzyme Kinetics and Nonlinear Biochemical Reaction Networks

    PubMed Central

    Qian, Hong; Bishop, Lisa M.

    2010-01-01

    We develop the stochastic, chemical master equation as a unifying approach to the dynamics of biochemical reaction systems in a mesoscopic volume under a living environment. A living environment provides a continuous chemical energy input that sustains the reaction system in a nonequilibrium steady state with concentration fluctuations. We discuss the linear, unimolecular single-molecule enzyme kinetics, phosphorylation-dephosphorylation cycle (PdPC) with bistability, and network exhibiting oscillations. Emphasis is paid to the comparison between the stochastic dynamics and the prediction based on the traditional approach based on the Law of Mass Action. We introduce the difference between nonlinear bistability and stochastic bistability, the latter has no deterministic counterpart. For systems with nonlinear bistability, there are three different time scales: (a) individual biochemical reactions, (b) nonlinear network dynamics approaching to attractors, and (c) cellular evolution. For mesoscopic systems with size of a living cell, dynamics in (a) and (c) are stochastic while that with (b) is dominantly deterministic. Both (b) and (c) are emergent properties of a dynamic biochemical network; We suggest that the (c) is most relevant to major cellular biochemical processes such as epi-genetic regulation, apoptosis, and cancer immunoediting. The cellular evolution proceeds with transitions among the attractors of (b) in a “punctuated equilibrium” manner. PMID:20957107

  4. Superlinear scaling in master-slave quantum chemical calculations using in-core storage of two-electron integrals.

    PubMed

    Fossgård, Eirik; Ruud, Kenneth

    2006-02-01

    We describe the implementation of a parallel, in-core, integral-direct Hartree-Fock and density functional theory code for the efficient calculation of Hartree-Fock wave functions and density functional theory. The algorithm is based on a parallel master-slave algorithm, and the two-electron integrals calculated by a slave are stored in available local memory. To ensure the greatest computational savings, the master node keeps track of all integral batches stored on the different slaves. The code can reuse undifferentiated two-electron integrals both in the wave function optimization and in the evaluation of second-, third-, and fourth-order molecular properties. Superlinear scaling is achieved in a series of test examples, with speedups of up to 55 achieved for calculations run on medium-sized molecules on 16 processors with respect to the time used on a single processor.

  5. Investigating non-Markovian dynamics of quantum open systems

    NASA Astrophysics Data System (ADS)

    Chen, Yusui

    Quantum open system coupled to a non-Markovian environment has recently attracted widespread interest for its important applications in quantum information processing and quantum dissipative systems. New phenomena induced by the non-Markovian environment have been discovered in variety of research areas ranging from quantum optics, quantum decoherence to condensed matter physics. However, the study of the non-Markovian quantum open system is known a difficult problem due to its technical complexity in deriving the fundamental equation of motion and elusive conceptual issues involving non-equilibrium dynamics for a strong coupled environment. The main purpose of this thesis is to introduce several new techniques of solving the quantum open systems including a systematic approach to dealing with non-Markovian master equations from a generic quantum-state diffusion (QSD) equation. In the first part of this thesis, we briefly introduce the non-Markovian quantum-state diffusion approach, and illustrate some pronounced non-Markovian quantum effects through numerical investigation on a cavity-QED model. Then we extend the non-Markovian QSD theory to an interesting model where the environment has a hierarchical structure, and find out the exact non-Markovian QSD equation of this model system. We observe the generation of quantum entanglement due to the interplay between the non-Markovian environment and the cavity. In the second part, we show an innovative method to obtain the exact non-Markovian master equations for a set of generic quantum open systems based on the corresponding non-Markovian QSD equations. Multiple-qubit systems and multilevel systems are discussed in details as two typical examples. Particularly, we derive the exact master equation for a model consisting of a three-level atom coupled to an optical cavity and controlled by an external laser field. Additionally, we discuss in more general context the mathematical similarity between the multiple

  6. Interpretation of quantum Hall effect from angular momentum theory and Dirac equation.

    NASA Astrophysics Data System (ADS)

    Shrivastava, Keshav

    2007-03-01

    It is found that when suitable modifications to the g values are made, the effective charge of a particle is determined by eeff =(1/2)ge, which enters in the Dirac equation to yield the fractional charges. The calculated values of the fractional charges agree with the data on fractional charge deduced from the quantum Hall effect. Therefore, the Dirac equation can accommodate not only particles of charges 0 and ± 1 but also fractional charges such as 1/3 and 2/3. This means that spin and charge get coupled. There are two g values for two signs of the spin. Hence 4 eigen values emerge, two for positive spin and two for negative spin. Therefore a 4x4 matrix has to be added to the eigen value E in the Dirac equation. This matrix has interesting anticommuting properties. K. N. Shrivastava, Phys. Lett. A 113,435-6(1986);115, 459(1986)(E). K. N. Shrivastava, Phys. Lett. A 326, 469-472(2004) K. N. Shrivastava, Mod. Phys. Lett. B 13, 1087-1090(1999); 14, 1009-1013(2000).

  7. Description of a dissipative quantum spin dynamics with a Landau-Lifshitz/Gilbert like damping and complete derivation of the classical Landau-Lifshitz equation

    NASA Astrophysics Data System (ADS)

    Wieser, Robert

    2015-03-01

    The classical Landau-Lifshitz equation has been derived from quantum mechanics. Starting point is the assumption of a non-Hermitian Hamilton operator to take the energy dissipation into account. The corresponding quantum mechanical spin dynamics along with the time dependent Schrödinger, Liouville and Heisenberg equation has been described and the similarities and differences between classical and quantum mechanical spin dynamics have been discussed. Furthermore, a time dependent Schrödinger equation corresponding to the classical Landau-Lifshitz-Gilbert equation and two ways to include temperature into the quantum mechanical spin dynamics have been proposed.

  8. Synergies from using higher order symplectic decompositions both for ordinary differential equations and quantum Monte Carlo methods

    SciTech Connect

    Matuttis, Hans-Georg; Wang, Xiaoxing

    2015-03-10

    Decomposition methods of the Suzuki-Trotter type of various orders have been derived in different fields. Applying them both to classical ordinary differential equations (ODEs) and quantum systems allows to judge their effectiveness and gives new insights for many body quantum mechanics where reference data are scarce. Further, based on data for 6 × 6 system we conclude that sampling with sign (minus-sign problem) is probably detrimental to the accuracy of fermionic simulations with determinant algorithms.

  9. Reanalysis of Rate Data for the Reaction CH3 + CH3 → C2H6 Using Revised Cross Sections and a Linearized Second-Order Master Equation.

    PubMed

    Blitz, M A; Green, N J B; Shannon, R J; Pilling, M J; Seakins, P W; Western, C M; Robertson, S H

    2015-07-16

    Rate coefficients for the CH3 + CH3 reaction, over the temperature range 300-900 K, have been corrected for errors in the absorption coefficients used in the original publication ( Slagle et al., J. Phys. Chem. 1988 , 92 , 2455 - 2462 ). These corrections necessitated the development of a detailed model of the B̃(2)A1' (3s)-X̃(2)A2″ transition in CH3 and its validation against both low temperature and high temperature experimental absorption cross sections. A master equation (ME) model was developed, using a local linearization of the second-order decay, which allows the use of standard matrix diagonalization methods for the determination of the rate coefficients for CH3 + CH3. The ME model utilized inverse Laplace transformation to link the microcanonical rate constants for dissociation of C2H6 to the limiting high pressure rate coefficient for association, k∞(T); it was used to fit the experimental rate coefficients using the Levenberg-Marquardt algorithm to minimize χ(2) calculated from the differences between experimental and calculated rate coefficients. Parameters for both k∞(T) and for energy transfer ⟨ΔE⟩down(T) were varied and optimized in the fitting procedure. A wide range of experimental data were fitted, covering the temperature range 300-2000 K. A high pressure limit of k∞(T) = 5.76 × 10(-11)(T/298 K)(-0.34) cm(3) molecule(-1) s(-1) was obtained, which agrees well with the best available theoretical expression.

  10. Explicit formulas for generalized harmonic perturbations of the infinite quantum well with an application to Mathieu equations

    SciTech Connect

    Garcia-Ravelo, J.; Trujillo, A. L.; Schulze-Halberg, A.

    2012-10-15

    We obtain explicit formulas for perturbative corrections of the infinite quantum well model. The formulas we obtain are based on a class of matrix elements that we construct by means of two-parameter ladder operators associated with the infinite quantum well system. Our approach can be used to construct solutions to Schroedinger-type equations that involve generalized harmonic perturbations of their potentials, such as cosine powers, Fourier series, and more general functions. As a particular case, we obtain characteristic values for odd periodic solutions of the Mathieu equation.

  11. Quantum molecular dynamics simulations of equation of state of warm dense ethane

    NASA Astrophysics Data System (ADS)

    Li, Chuan-Ying; Wang, Cong; Li, Yong-Sheng; Li, Da-Fang; Li, Zi; Zhang, Ping

    2016-09-01

    The equation of state of warm dense ethane is obtained using quantum molecular dynamics simulations based on finite-temperature density functional theory for densities from 0.1 g / cm 3 to 3.1 g / cm 3 and temperatures from 0.1 eV to 5.17 eV. The calculated pressure and internal energy are fitted with cubic polynomials in terms of density and temperature. Specific density-temperature-pressure tracks such as the principal and double shock Hugoniot curves along with release isentropes are predicted which are fundamental for the analysis and interpretation of high-pressure experiments. The principal and double shock Hugoniot curves are in agreement with the experimental data from the Sandia Z-Machine [Magyar et al., Phys. Rev. B 91, 134109 (2015)].

  12. A non-equilibrium equation-of-motion approach to quantum transport utilizing projection operators

    NASA Astrophysics Data System (ADS)

    Ochoa, Maicol A.; Galperin, Michael; Ratner, Mark A.

    2014-11-01

    We consider a projection operator approach to the non-equilbrium Green function equation-of-motion (PO-NEGF EOM) method. The technique resolves problems of arbitrariness in truncation of an infinite chain of EOMs and prevents violation of symmetry relations resulting from the truncation (equivalence of left- and right-sided EOMs is shown and symmetry with respect to interchange of Fermi or Bose operators before truncation is preserved). The approach, originally developed by Tserkovnikov (1999 Theor. Math. Phys. 118 85) for equilibrium systems, is reformulated to be applicable to time-dependent non-equilibrium situations. We derive a canonical form of EOMs, thus explicitly demonstrating a proper result for the non-equilibrium atomic limit in junction problems. A simple practical scheme applicable to quantum transport simulations is formulated. We perform numerical simulations within simple models and compare results of the approach to other techniques and (where available) also to exact results.

  13. Comment on "Fractional quantum mechanics" and "Fractional Schrödinger equation".

    PubMed

    Wei, Yuchuan

    2016-06-01

    In this Comment we point out some shortcomings in two papers [N. Laskin, Phys. Rev. E 62, 3135 (2000)10.1103/PhysRevE.62.3135; N. Laskin, Phys. Rev. E 66, 056108 (2002)10.1103/PhysRevE.66.056108]. We prove that the fractional uncertainty relation does not hold generally. The probability continuity equation in fractional quantum mechanics has a missing source term, which leads to particle teleportation, i.e., a particle can teleport from a place to another. Since the relativistic kinetic energy can be viewed as an approximate realization of the fractional kinetic energy, the particle teleportation should be an observable relativistic effect in quantum mechanics. With the help of this concept, superconductivity could be viewed as the teleportation of electrons from one side of a superconductor to another and superfluidity could be viewed as the teleportation of helium atoms from one end of a capillary tube to the other. We also point out how to teleport a particle to an arbitrary destination.

  14. Comment on "Fractional quantum mechanics" and "Fractional Schrödinger equation".

    PubMed

    Wei, Yuchuan

    2016-06-01

    In this Comment we point out some shortcomings in two papers [N. Laskin, Phys. Rev. E 62, 3135 (2000)10.1103/PhysRevE.62.3135; N. Laskin, Phys. Rev. E 66, 056108 (2002)10.1103/PhysRevE.66.056108]. We prove that the fractional uncertainty relation does not hold generally. The probability continuity equation in fractional quantum mechanics has a missing source term, which leads to particle teleportation, i.e., a particle can teleport from a place to another. Since the relativistic kinetic energy can be viewed as an approximate realization of the fractional kinetic energy, the particle teleportation should be an observable relativistic effect in quantum mechanics. With the help of this concept, superconductivity could be viewed as the teleportation of electrons from one side of a superconductor to another and superfluidity could be viewed as the teleportation of helium atoms from one end of a capillary tube to the other. We also point out how to teleport a particle to an arbitrary destination. PMID:27415397

  15. Comment on "Fractional quantum mechanics" and "Fractional Schrödinger equation"

    NASA Astrophysics Data System (ADS)

    Wei, Yuchuan

    2016-06-01

    In this Comment we point out some shortcomings in two papers [N. Laskin, Phys. Rev. E 62, 3135 (2000), 10.1103/PhysRevE.62.3135; N. Laskin, Phys. Rev. E 66, 056108 (2002), 10.1103/PhysRevE.66.056108]. We prove that the fractional uncertainty relation does not hold generally. The probability continuity equation in fractional quantum mechanics has a missing source term, which leads to particle teleportation, i.e., a particle can teleport from a place to another. Since the relativistic kinetic energy can be viewed as an approximate realization of the fractional kinetic energy, the particle teleportation should be an observable relativistic effect in quantum mechanics. With the help of this concept, superconductivity could be viewed as the teleportation of electrons from one side of a superconductor to another and superfluidity could be viewed as the teleportation of helium atoms from one end of a capillary tube to the other. We also point out how to teleport a particle to an arbitrary destination.

  16. Perturbative approach to Markovian open quantum systems

    NASA Astrophysics Data System (ADS)

    Li, Andy C. Y.; Petruccione, F.; Koch, Jens

    2014-05-01

    The exact treatment of Markovian open quantum systems, when based on numerical diagonalization of the Liouville super-operator or averaging over quantum trajectories, is severely limited by Hilbert space size. Perturbation theory, standard in the investigation of closed quantum systems, has remained much less developed for open quantum systems where a direct application to the Lindblad master equation is desirable. We present such a perturbative treatment which will be useful for an analytical understanding of open quantum systems and for numerical calculation of system observables which would otherwise be impractical.

  17. Decoherence and dissipation for a quantum system coupled to a local environment

    NASA Technical Reports Server (NTRS)

    Gallis, Michael R.

    1994-01-01

    Decoherence and dissipation in quantum systems has been studied extensively in the context of Quantum Brownian Motion. Effective decoherence in coarse grained quantum systems has been a central issue in recent efforts by Zurek and by Hartle and Gell-Mann to address the Quantum Measurement Problem. Although these models can yield very general classical phenomenology, they are incapable of reproducing relevant characteristics expected of a local environment on a quantum system, such as the characteristic dependence of decoherence on environment spatial correlations. I discuss the characteristics of Quantum Brownian Motion in a local environment by examining aspects of first principle calculations and by the construction of phenomenological models. Effective quantum Langevin equations and master equations are presented in a variety of representations. Comparisons are made with standard results such as the Caldeira-Leggett master equation.

  18. Solution of the quantum fluid dynamical equations with radial basis function interpolation

    NASA Astrophysics Data System (ADS)

    Hu, Xu-Guang; Ho, Tak-San; Rabitz, Herschel; Askar, Attila

    2000-05-01

    The paper proposes a numerical technique within the Lagrangian description for propagating the quantum fluid dynamical (QFD) equations in terms of the Madelung field variables R and S, which are connected to the wave function via the transformation ψ=exp\\{(R+iS)/ħ\\}. The technique rests on the QFD equations depending only on the form, not the magnitude, of the probability density ρ=\\|ψ\\|2 and on the structure of R=ħ/2 ln ρ generally being simpler and smoother than ρ. The spatially smooth functions R and S are especially suitable for multivariate radial basis function interpolation to enable the implementation of a robust numerical scheme. Examples of two-dimensional model systems show that the method rivals, in both efficiency and accuracy, the split-operator and Chebychev expansion methods. The results on a three-dimensional model system indicates that the present method is superior to the existing ones, especially, for its low storage requirement and its uniform accuracy. The advantage of the new algorithm is expected to increase for higher dimensional systems to provide a practical computational tool.

  19. Solution of the quantum fluid dynamical equations with radial basis function interpolation

    PubMed

    Hu; Ho; Rabitz; Askar

    2000-05-01

    The paper proposes a numerical technique within the Lagrangian description for propagating the quantum fluid dynamical (QFD) equations in terms of the Madelung field variables R and S, which are connected to the wave function via the transformation psi = exp(R + iS)/[symbol: see text]. The technique rests on the QFD equations depending only on the form, not the magnitude, of the probability density rho = magnitude of psi 2 and on the structure of R = [symbol: see text]/2 ln rho generally being simpler and smoother than rho. The spatially smooth functions R and S are especially suitable for multivariate radial basis function interpolation to enable the implementation of a robust numerical scheme. Examples of two-dimensional model systems show that the method rivals, in both efficiency and accuracy, the split-operator and Chebychev expansion methods. The results on a three-dimensional model system indicates that the present method is superior to the existing ones, especially, for its low storage requirement and its uniform accuracy. The advantage of the new algorithm is expected to increase for higher dimensional systems to provide a practical computational tool. PMID:11031661

  20. Solution of the quantum fluid dynamical equations with radial basis function interpolation

    SciTech Connect

    Hu, Xu-Guang; Ho, Tak-San; Rabitz, Herschel; Askar, Attila

    2000-05-01

    The paper proposes a numerical technique within the Lagrangian description for propagating the quantum fluid dynamical (QFD) equations in terms of the Madelung field variables R and S, which are connected to the wave function via the transformation {psi}=exp{l_brace}(R+iS)/({Dirac_h}/2{pi})(right brace). The technique rests on the QFD equations depending only on the form, not the magnitude, of the probability density {rho}=|{psi}|{sup 2} and on the structure of R=({Dirac_h}/2{pi})/2 ln {rho} generally being simpler and smoother than {rho}. The spatially smooth functions R and S are especially suitable for multivariate radial basis function interpolation to enable the implementation of a robust numerical scheme. Examples of two-dimensional model systems show that the method rivals, in both efficiency and accuracy, the split-operator and Chebychev expansion methods. The results on a three-dimensional model system indicates that the present method is superior to the existing ones, especially, for its low storage requirement and its uniform accuracy. The advantage of the new algorithm is expected to increase for higher dimensional systems to provide a practical computational tool. (c) 2000 The American Physical Society.

  1. Supersymmetric quantum mechanics and solitons of the sine-Gordon and nonlinear Schroedinger equations

    SciTech Connect

    Koller, Andrew; Olshanii, Maxim

    2011-12-15

    We present a case demonstrating the connection between supersymmetric quantum mechanics (SUSYQM), reflectionless scattering, and soliton solutions of integrable partial differential equations. We show that the members of a class of reflectionless Hamiltonians, namely, Akulin's Hamiltonians, are connected via supersymmetric chains to a potential-free Hamiltonian, explaining their reflectionless nature. While the reflectionless property in question has been mentioned in the literature for over two decades, the enabling algebraic mechanism was previously unknown. Our results indicate that the multisoliton solutions of the sine-Gordon and nonlinear Schroedinger equations can be systematically generated via the supersymmetric chains connecting Akulin's Hamiltonians. Our findings also explain a well-known but little-understood effect in laser physics: when a two-level atom, initially in the ground state, is subjected to a laser pulse of the form V(t)=(n({h_bar}/2{pi})/{tau})/cosh(t/{tau}), with n being an integer and {tau} being the pulse duration, it remains in the ground state after the pulse has been applied, for any choice of the laser detuning.

  2. Disaster Master

    MedlinePlus

    ... levels. But watch out! The wrong choice could end the game. Survive all 7 levels plus a turn in the hot seat and become a Disaster Master! Print ... 6 - Tsunami/Earthquake Level 7: Thunderstorm/Lightning ...

  3. Quantum Stochastic Equations for an Opto-Mechanical Oscillator with Radiation Pressure Interaction and Non-Markovian Effects

    NASA Astrophysics Data System (ADS)

    Barchielli, Alberto

    2016-06-01

    The quantum stochastic Schrödinger equation or Hudson-Parthasarathy (HP) equation is a powerful tool to construct unitary dilations of quantum dynamical semigroups and to develop the theory of measurements in continuous time via the construction of output fields. An important feature of such an equation is that it allows to treat not only absorption and emission of quanta, but also scattering processes, which however had very few applications in physical modelling. Moreover, recent developments have shown that also some non-Markovian dynamics can be generated by suitable choices of the state of the quantum noises involved in the HP-equation. This paper is devoted to an application involving these two features, non-Markovianity and scattering process. We consider a micro-mirror mounted on a vibrating structure and reflecting a laser beam, a process giving rise to a radiation-pressure force on the mirror. We show that this process needs the scattering part of the HP-equation to be described. On the other side, non-Markovianity is introduced by the dissipation due to the interaction with some thermal environment which we represent by a phonon field, with a nearly arbitrary excitation spectrum, and by the introduction of phase noise in the laser beam. Finally, we study the full power spectrum of the reflected light and we show how the laser beam can be used as a temperature probe.

  4. Dynamics of open bosonic quantum systems in coherent state representation

    SciTech Connect

    Dalvit, D. A. R.; Berman, G. P.; Vishik, M.

    2006-01-15

    We consider the problem of decoherence and relaxation of open bosonic quantum systems from a perspective alternative to the standard master equation or quantum trajectories approaches. Our method is based on the dynamics of expectation values of observables evaluated in a coherent state representation. We examine a model of a quantum nonlinear oscillator with a density-density interaction with a collection of environmental oscillators at finite temperature. We derive the exact solution for dynamics of observables and demonstrate a consistent perturbation approach.

  5. Non-Markovian dynamics without using a quantum trajectory

    SciTech Connect

    Wu Chengjun; Li Yang; Zhu Mingyi; Guo Hong

    2011-05-15

    Open quantum systems interacting with structured environments is important and manifests non-Markovian behavior, which was conventionally studied using a quantum trajectory stochastic method. In this paper, by dividing the effects of the environment into two parts, we propose a deterministic method without using a quantum trajectory. This method is more efficient and accurate than the stochastic method in most Markovian and non-Markovian cases. We also extend this method to the generalized Lindblad master equation.

  6. Schwinger-Dyson equations in large-N quantum field theories and nonlinear random processes

    SciTech Connect

    Buividovich, P. V.

    2011-02-15

    We propose a stochastic method for solving Schwinger-Dyson equations in large-N quantum field theories. Expectation values of single-trace operators are sampled by stationary probability distributions of the so-called nonlinear random processes. The set of all the histories of such processes corresponds to the set of all planar diagrams in the perturbative expansions of the expectation values of singlet operators. We illustrate the method on examples of the matrix-valued scalar field theory and the Weingarten model of random planar surfaces on the lattice. For theories with compact field variables, such as sigma models or non-Abelian lattice gauge theories, the method does not converge in the physically most interesting weak-coupling limit. In this case one can absorb the divergences into a self-consistent redefinition of expansion parameters. A stochastic solution of the self-consistency conditions can be implemented as a 'memory' of the random process, so that some parameters of the process are estimated from its previous history. We illustrate this idea on the two-dimensional O(N) sigma model. The extension to non-Abelian lattice gauge theories is discussed.

  7. Equation of state and transport properties of warm dense helium via quantum molecular dynamics simulations

    NASA Astrophysics Data System (ADS)

    Li, Zhi-Guo; Cheng, Yan; Chen, Qi-Feng; Chen, Xiang-Rong

    2016-05-01

    The equation of state, self-diffusion, and viscosity coefficients of helium have been investigated by quantum molecular dynamics (QMD) simulations in the warm dense matter regime. Our simulations are validated through the comparison with the reliable experimental data. The calculated principal and reshock Hugoniots of liquid helium are in good agreement with the gas-gun data. On this basis, we revisit the issue for helium, i.e., the possibility of the instabilities predicted by chemical models at around 2000 GPa and 10 g/cm3 along the pressure isotherms of 6309, 15 849, and 31 623 K. Our calculations show no indications of instability in this pressure-temperature region, which reconfirm the predictions of previous QMD simulations. The self-diffusion and viscosity coefficients of warm dense helium have been systematically investigated by the QMD simulations. We carefully test the finite-size effects and convergences of statistics, and obtain numerically converged self-diffusion and viscosity coefficients by using the Kubo-Green formulas. The present results have been used to evaluate the existing one component plasma models. Finally, the validation of the Stokes-Einstein relationship for helium in the warm dense regime is discussed.

  8. Gaussian quantum operator representation for bosons

    SciTech Connect

    Corney, Joel F.; Drummond, Peter D.

    2003-12-01

    We introduce a Gaussian quantum operator representation, using the most general possible multimode Gaussian operator basis. The representation unifies and substantially extends existing phase-space representations of density matrices for Bose systems and also includes generalized squeezed-state and thermal bases. It enables first-principles dynamical or equilibrium calculations in quantum many-body systems, with quantum uncertainties appearing as dynamical objects. Any quadratic Liouville equation for the density operator results in a purely deterministic time evolution. Any cubic or quartic master equation can be treated using stochastic methods.

  9. Master Teacher

    ERIC Educational Resources Information Center

    Miranda, Maria Eugenia

    2011-01-01

    Dr. Carole Berotte Joseph, the new president of Bronx Community College, or BCC, has been training to lead an institution of higher education since grade school, taking on the role of master teacher since she played on her parents' stoop with the neighborhood children in Brooklyn. Growing up, she didn't play with dolls much. She played with real…

  10. Role of nonlinearity in non-Hermitian quantum mechanics: Description of linear quantum electrodynamics from the nonlinear Schrödinger-Poisson equation

    NASA Astrophysics Data System (ADS)

    Reinisch, Gilbert C.; Gazeau, Maxime

    2016-07-01

    In this paper we consider a basic two-level nonlinear quantum model consisting in a two-particle interacting bound-state system. It is described by means of two different approaches: i) the mean-field stationary nonlinear Schrödinger-Poisson equation with classical Coulomb interaction and harmonic potential; ii) the linear quantum electrodynamics Hamiltonian of a quantized field coupled to two fixed charges. Computing numerically the ground state and the first excited state about the maximum eigenstate overlap (which is not zero because of eigenstate non-orthogonality), we numerically demonstrate that these two descriptions coincide at first order. As a consequence, a specific definition of the fine-structure constant α is provided within 99.95% accuracy by the present first-order non-relativistic and nonlinear quantum description. This result also means that the internal Coulomb interaction commutes with external particle confinement for the calculation of the ground state. Consequently peculiar nonlinear quantum properties become observable (an experiment with GaAs quantum-dot helium is suggested).

  11. Quantum theory of open systems based on stochastic differential equations of generalized Langevin (non-Wiener) type

    NASA Astrophysics Data System (ADS)

    Basharov, A. M.

    2012-09-01

    It is shown that the effective Hamiltonian representation, as it is formulated in author's papers, serves as a basis for distinguishing, in a broadband environment of an open quantum system, independent noise sources that determine, in terms of the stationary quantum Wiener and Poisson processes in the Markov approximation, the effective Hamiltonian and the equation for the evolution operator of the open system and its environment. General stochastic differential equations of generalized Langevin (non-Wiener) type for the evolution operator and the kinetic equation for the density matrix of an open system are obtained, which allow one to analyze the dynamics of a wide class of localized open systems in the Markov approximation. The main distinctive features of the dynamics of open quantum systems described in this way are the stabilization of excited states with respect to collective processes and an additional frequency shift of the spectrum of the open system. As an illustration of the general approach developed, the photon dynamics in a single-mode cavity without losses on the mirrors is considered, which contains identical intracavity atoms coupled to the external vacuum electromagnetic field. For some atomic densities, the photons of the cavity mode are "locked" inside the cavity, thus exhibiting a new phenomenon of radiation trapping and non-Wiener dynamics.

  12. Complex master slave interferometry.

    PubMed

    Rivet, Sylvain; Maria, Michael; Bradu, Adrian; Feuchter, Thomas; Leick, Lasse; Podoleanu, Adrian

    2016-02-01

    A general theoretical model is developed to improve the novel Spectral Domain Interferometry method denoted as Master/Slave (MS) Interferometry. In this model, two functions, g and h are introduced to describe the modulation chirp of the channeled spectrum signal due to nonlinearities in the decoding process from wavenumber to time and due to dispersion in the interferometer. The utilization of these two functions brings two major improvements to previous implementations of the MS method. A first improvement consists in reducing the number of channeled spectra necessary to be collected at Master stage. In previous MSI implementation, the number of channeled spectra at the Master stage equated the number of depths where information was selected from at the Slave stage. The paper demonstrates that two experimental channeled spectra only acquired at Master stage suffice to produce A-scans from any number of resolved depths at the Slave stage. A second improvement is the utilization of complex signal processing. Previous MSI implementations discarded the phase. Complex processing of the electrical signal determined by the channeled spectrum allows phase processing that opens several novel avenues. A first consequence of such signal processing is reduction in the random component of the phase without affecting the axial resolution. In previous MSI implementations, phase instabilities were reduced by an average over the wavenumber that led to reduction in the axial resolution.

  13. Teleportation-based quantum computation, extended Temperley-Lieb diagrammatical approach and Yang-Baxter equation

    NASA Astrophysics Data System (ADS)

    Zhang, Yong; Zhang, Kun; Pang, Jinglong

    2016-01-01

    This paper focuses on the study of topological features in teleportation-based quantum computation and aims at presenting a detailed review on teleportation-based quantum computation (Gottesman and Chuang in Nature 402: 390, 1999). In the extended Temperley-Lieb diagrammatical approach, we clearly show that such topological features bring about the fault-tolerant construction of both universal quantum gates and four-partite entangled states more intuitive and simpler. Furthermore, we describe the Yang-Baxter gate by its extended Temperley-Lieb configuration and then study teleportation-based quantum circuit models using the Yang-Baxter gate. Moreover, we discuss the relationship between the extended Temperley-Lieb diagrammatical approach and the Yang-Baxter gate approach. With these research results, we propose a worthwhile subject, the extended Temperley-Lieb diagrammatical approach, for physicists in quantum information and quantum computation.

  14. The quantum-mechanical basis of an extended Landau-Lifshitz-Gilbert equation for a current-carrying ferromagnetic wire.

    PubMed

    Edwards, D M; Wessely, O

    2009-04-01

    An extended Landau-Lifshitz-Gilbert (LLG) equation is introduced to describe the dynamics of inhomogeneous magnetization in a current-carrying wire. The coefficients of all the terms in this equation are calculated quantum-mechanically for a simple model which includes impurity scattering. This is done by comparing the energies and lifetimes of a spin wave calculated from the LLG equation and from the explicit model. Two terms are of particular importance since they describe non-adiabatic spin-transfer torque and damping processes which do not rely on spin-orbit coupling. It is shown that these terms may have a significant influence on the velocity of a current-driven domain wall and they become dominant in the case of a narrow wall.

  15. Toward a Solution of the Edwards Equation for the Vertex Function of Quantum Electrodynamics in the Region of Large Momenta

    NASA Astrophysics Data System (ADS)

    Agamalieva, L. A.; Gadjiev, S. A.; Jafarov, R. G.

    2016-03-01

    An asymptotic expression for the vertex function in the region of large momenta in quantum electrodynamics is investigated in the ladder approximation. To formulate a calculational model in the ladder approximation, an iterative scheme has been used to solve the Schwinger-Dyson equation in the formalism of a bilocal source of fields. For the chirally symmetric leading approximation, the Edwards equation for the electron-positron-photon vertex has been obtained in the case of arbitrary values of the photon momentum. Our primary task is to develop a method to solve the vertex equation in the region of large momenta. Nontrivial behavior of the vertex function in the deeply inelastic region of momenta has been revealed.

  16. Bethe-Salpeter equation for quantum-well exciton states in an inhomogeneous magnetic field

    NASA Astrophysics Data System (ADS)

    Koinov, Z. G.; Nash, P.; Witzel, J.

    2003-04-01

    The trapping of excitons in a single quantum well due to the presence of a strong homogeneous magnetic field and a weak inhomogeneous cylindrical symmetric magnetic field, created by the deposition of a magnetized disk on top of the quantum well, both applied perpendicular to the x-y plane of confinement is studied theoretically. The numerical calculations are performed for GaAs/AlxGa1-xAs quantum wells and the formation of bound exciton states with nonzero values for the center-of-mass exciton wave function only in a small area is predicted.

  17. Bethe-Salpeter equation for exciton states in quantum well in a nonhomogeneous magnetic field

    NASA Astrophysics Data System (ADS)

    Koinov, Z.; Nash, P.; Witzel, J.

    2003-03-01

    The trapping of excitons in a single quantum well due to the presence of an external strong constant magnetic field and a small nonhomogeneous cylindrical symmetric magnetic field, created by a magnetized disk on top of the quantum well, is studied by applying the Bethe-Salpeter formalism. The numerical calculations are performed for GaAs/AlGaAs quantum wells. We find that the nonhomogeneous magnetic field leads to the formation of bound exciton states with nonzero values for the center-of-mass exciton wave function only in a sufficiently small area.

  18. Multi-band Bloch equations and gain spectra of highly excited II-VI semiconductor quantum wells

    SciTech Connect

    Girndt, A.; Jahnke, F.; Knorr, A.; Koch, S.W.; Chow, W.W.

    1997-04-21

    Quasi-equilibrium excitation dependent optical probe spectra of II-VI semiconductor quantum wells at room temperature are investigated within the framework of multi-band semiconductor Bloch equations. The calculations include correlation effects beyond the Hartree-Fock level which describe dephasing, interband Coulomb correlations and band-gap renormalization in second Born approximation. In addition to the carrier-Coulomb interaction, the influence of carrier-phonon scattering and inhomogeneous broadening is considered. The explicit calculation of single particle properties like band structure and dipole matrix elements using k {center_dot} p theory makes it possible to investigate various II-VI material combinations. Numerical results are presented for CdZnSe/ZnSe and CdZnSe/MnZnSSe semiconductor quantum-well systems.

  19. Finite difference method for solving the Schroedinger equation with band nonparabolicity in mid-infrared quantum cascade lasers

    SciTech Connect

    Cooper, J. D.; Valavanis, A.; Ikonic, Z.; Harrison, P.; Cunningham, J. E.

    2010-12-01

    The nonparabolic Schroedinger equation for electrons in quantum cascade lasers (QCLs) is a cubic eigenvalue problem (EVP) which cannot be solved directly. While a method for linearizing this cubic EVP has been proposed in principle for quantum dots [Hwang et al., Math. Comput. Modell., 40, 519 (2004)] it was deemed too computationally expensive because of the three-dimensional geometry under consideration. We adapt this linearization approach to the one-dimensional geometry of QCLs, and arrive at a direct and exact solution to the cubic EVP. The method is then compared with the well established shooting method, and it is shown to be more accurate and reliable for calculating the bandstructure of mid-infrared QCLs.

  20. On Improving Accuracy of Finite-Element Solutions of the Effective-Mass Schrödinger Equation for Interdiffused Quantum Wells and Quantum Wires

    NASA Astrophysics Data System (ADS)

    Topalović, D. B.; Arsoski, V. V.; Pavlović, S.; Čukarić, N. A.; Tadić, M. Ž.; Peeters, F. M.

    2016-01-01

    We use the Galerkin approach and the finite-element method to numerically solve the effective-mass Schrödinger equation. The accuracy of the solution is explored as it varies with the range of the numerical domain. The model potentials are those of interdiffused semiconductor quantum wells and axially symmetric quantum wires. Also, the model of a linear harmonic oscillator is considered for comparison reasons. It is demonstrated that the absolute error of the electron ground state energy level exhibits a minimum at a certain domain range, which is thus considered to be optimal. This range is found to depend on the number of mesh nodes N approximately as α0 logeα1(α2N), where the values of the constants α0, α1, and α2 are determined by fitting the numerical data. And the optimal range is found to be a weak function of the diffusion length. Moreover, it was demonstrated that a domain range adaptation to the optimal value leads to substantial improvement of accuracy of the solution of the Schrödinger equation. Supported by the Ministry of Education, Science, and Technological Development of Serbia and the Flemish fund for Scientific Research (FWO Vlaanderen)

  1. Approximation solution of Schrodinger equation for Q-deformed Rosen-Morse using supersymmetry quantum mechanics (SUSY QM)

    SciTech Connect

    Alemgadmi, Khaled I. K. Suparmi; Cari; Deta, U. A.

    2015-09-30

    The approximate analytical solution of Schrodinger equation for Q-Deformed Rosen-Morse potential was investigated using Supersymmetry Quantum Mechanics (SUSY QM) method. The approximate bound state energy is given in the closed form and the corresponding approximate wave function for arbitrary l-state given for ground state wave function. The first excited state obtained using upper operator and ground state wave function. The special case is given for the ground state in various number of q. The existence of Rosen-Morse potential reduce energy spectra of system. The larger value of q, the smaller energy spectra of system.

  2. Microscopic description of quantum Lorentz gas and extension of the Boltzmann equation to entire space-time scale.

    PubMed

    Hashimoto, K; Kanki, K; Tanaka, S; Petrosky, T

    2016-02-01

    Irreversible processes of weakly coupled one-dimensional quantum perfect Lorentz gas are studied on the basis of the fundamental laws of physics in terms of the complex spectral analysis associated with the resonance state of the Liouville-von Neumann operator. Without any phenomenological operations, such as a coarse-graining of space-time, or a truncation of the higher order correlation, we obtained irreversible processes in a purely dynamical basis in all space and time scale including the microscopic atomic interaction range that is much smaller than the mean-free length. Based on this solution, a limitation of the usual phenomenological Boltzmann equation, as well as an extension of the Boltzmann equation to entire space-time scale, is discussed.

  3. Quantum-Kinetic Approach to Deriving Optical Bloch Equations for Light Emitters in a Weakly Absorbing Dielectric

    NASA Astrophysics Data System (ADS)

    Gladush, M. G.

    2015-09-01

    We obtained the system of Maxwell-Bloch equations (MB) that describe the interaction of cw laser with optically active impurity centers (particles) embedded in a dielectric material. The dielectric material is considered as a continuous medium with sufficient laser detuning from its absorption lines. The model takes into account the effects associated with both the real and the imaginary part of the dielectric constant of the material. MB equations were derived within a many-particle quantum-kinetic formalism, which is based on Bogolyubov-Born-Green-Kirkwood-Yvon (BBGKY) hierarchy for reduced density matrices and correlation operators of material particles and the quantized radiation field modes. It is shown that this method is beneficial to describe the effects of individual and collective behavior of the light emitters and requires no phenomenological procedures. It automatically takes into account the characteristics associated with the presence of non-resonant and resonant particles filling the space between the optical centers.

  4. Sinc-based method for an efficient solution in the direct space of quantum wave equations with periodic boundary conditions

    SciTech Connect

    Marconcini, Paolo; Logoteta, Demetrio; Macucci, Massimo

    2013-11-07

    The solution of differential problems, and in particular of quantum wave equations, can in general be performed both in the direct and in the reciprocal space. However, to achieve the same accuracy, direct-space finite-difference approaches usually involve handling larger algebraic problems with respect to the approaches based on the Fourier transform in reciprocal space. This is the result of the errors that direct-space discretization formulas introduce into the treatment of derivatives. Here, we propose an approach, relying on a set of sinc-based functions, that allows us to achieve an exact representation of the derivatives in the direct space and that is equivalent to the solution in the reciprocal space. We apply this method to the numerical solution of the Dirac equation in an armchair graphene nanoribbon with a potential varying only in the transverse direction.

  5. Microscopic description of quantum Lorentz gas and extension of the Boltzmann equation to entire space-time scale.

    PubMed

    Hashimoto, K; Kanki, K; Tanaka, S; Petrosky, T

    2016-02-01

    Irreversible processes of weakly coupled one-dimensional quantum perfect Lorentz gas are studied on the basis of the fundamental laws of physics in terms of the complex spectral analysis associated with the resonance state of the Liouville-von Neumann operator. Without any phenomenological operations, such as a coarse-graining of space-time, or a truncation of the higher order correlation, we obtained irreversible processes in a purely dynamical basis in all space and time scale including the microscopic atomic interaction range that is much smaller than the mean-free length. Based on this solution, a limitation of the usual phenomenological Boltzmann equation, as well as an extension of the Boltzmann equation to entire space-time scale, is discussed. PMID:26986313

  6. Quantum Monte Carlo Calculation for the Equation of State of MgSiO3 perovskite at high pressures

    NASA Astrophysics Data System (ADS)

    Lin, Yangzheng; Cohen, R. E.; Driver, Kevin P.; Militzer, Burkhard; Shulenburger, Luke; Kim, Jeongnim

    2014-03-01

    Magnesium silicate (MgSiO3) is among the most abundant minerals in the Earth's mantle. Its phase behavior under high pressure has important implications for the physical properties of deep Earth and the core-mantle boundary. A number of experiments and density functional theory calculations have studied perovskite and its transition to the post-perovskite phase. Here, we present our initial work on the equation of state of perovskite at pressures up to 200 GPa using quantum Monte Carlo (QMC), a benchmark ab initio method. Our QMC calculations optimize electron correlation by using a Slater-Jastrow type wave function with a single determinant comprised of single-particle orbitals extracted from fully converged DFT calculations. The equation of state obtained from QMC calculations agrees with experimental data. E-mail: rcohen@carnegiescience.edu; This work is supported by NSF.

  7. Numerical solution of the chemical master equation uniqueness and stability of the stationary distribution for chemical networks, and mRNA bursting in a gene network with negative feedback regulation.

    PubMed

    Zeron, E S; Santillán, M

    2011-01-01

    In this work, we introduce a couple of algorithms to compute the stationary probability distribution for the chemical master equation (CME) of arbitrary chemical networks. We further find the conditions guaranteeing the algorithms' convergence and the unity and stability of the stationary distribution. Next, we employ these algorithms to study the mRNA and protein probability distributions in a gene regulatory network subject to negative feedback regulation. In particular, we analyze the influence of the promoter activation/deactivation speed on the shape of such distributions. We find that a reduction of the promoter activation/deactivation speed modifies the shape of those distributions in a way consistent with the phenomenon known as mRNA (or transcription) bursting.

  8. Calculation of wave-functions with frozen orbitals in mixed quantum mechanics/molecular mechanics methods. II. Application of the local basis equation.

    PubMed

    Ferenczy, György G

    2013-04-01

    The application of the local basis equation (Ferenczy and Adams, J. Chem. Phys. 2009, 130, 134108) in mixed quantum mechanics/molecular mechanics (QM/MM) and quantum mechanics/quantum mechanics (QM/QM) methods is investigated. This equation is suitable to derive local basis nonorthogonal orbitals that minimize the energy of the system and it exhibits good convergence properties in a self-consistent field solution. These features make the equation appropriate to be used in mixed QM/MM and QM/QM methods to optimize orbitals in the field of frozen localized orbitals connecting the subsystems. Calculations performed for several properties in divers systems show that the method is robust with various choices of the frozen orbitals and frontier atom properties. With appropriate basis set assignment, it gives results equivalent with those of a related approach [G. G. Ferenczy previous paper in this issue] using the Huzinaga equation. Thus, the local basis equation can be used in mixed QM/MM methods with small size quantum subsystems to calculate properties in good agreement with reference Hartree-Fock-Roothaan results. It is shown that bond charges are not necessary when the local basis equation is applied, although they are required for the self-consistent field solution of the Huzinaga equation based method. Conversely, the deformation of the wave-function near to the boundary is observed without bond charges and this has a significant effect on deprotonation energies but a less pronounced effect when the total charge of the system is conserved. The local basis equation can also be used to define a two layer quantum system with nonorthogonal localized orbitals surrounding the central delocalized quantum subsystem.

  9. Exact solution of the one- and three-dimensional quantum kinetic equations with velocity-dependent collision rates: Comparative analysis

    NASA Astrophysics Data System (ADS)

    Privalov, T.; Shalagin, A.

    1999-06-01

    The interaction of a plane monochromatic traveling wave with two-level particles suffering collisions with buffer-gas particles is considered. Collision rates are assumed to be velocity dependent. The collision integral is obtained on the basis of the strong-collision model, generalized to the case of velocity-dependent collision rates (the so-called ``kangaroo'' model). We obtained the exact analytical solution of the problem for arbitrary intensity of radiation, arbitrary ratio of homogeneous and Doppler widths of the absorption line, and arbitrary mass ratio between absorbing- and buffer-gas particles. The obtained analytical solutions of the quantum kinetic equations allowed us to analyze the spectral shape of the strong-field absorption line as well as the probe-field absorption line (the nonlinear part of the work done by the probe field) and the frequency dependence of the light-induced drift (LID) velocity. A comprehensive comparative analysis for the three- and one-dimensional versions of the model is given. On the basis of this analysis, we reach the conclusion that the one-dimensional quantum kinetic equation has quite a wide range of application. We also reveal the conditions for the strongest manifestation of the velocity dependence of the collision rates, which affects most strongly the anomalous LID.

  10. Quantum correlations among optical and vibrational quanta

    NASA Astrophysics Data System (ADS)

    Carlig, Sergiu; Macovei, Mihai A.

    2014-05-01

    We investigate the feasibility of correlating an optical cavity field and a vibrational phonon mode. A laser pumped quantum dot fixed on a nanomechanical resonator beam interacts as a whole with the optical resonator mode. When the quantum dot variables are faster than the optical and phonon ones, we obtain a final master equation describing the involved modes only. Increasing the temperature, which directly affects the vibrational degrees of freedom, one can as well influence the cavity photon intensity, i.e., the optical and phonon modes are correlated. Furthermore, the corresponding Cauchy-Schwarz inequality is violated demonstrating the quantum nature of those correlations.

  11. The Master T-Operator for Inhomogeneous XXX Spin Chain and mKP Hierarchy

    NASA Astrophysics Data System (ADS)

    Zabrodin, Anton

    2014-01-01

    Following the approach of [Alexandrov A., Kazakov V., Leurent S., Tsuboi Z., Zabrodin A., J. High Energy Phys. 2013 (2013), no. 9, 064, 65 pages, arXiv:1112.3310], we show how to construct the master T-operator for the quantum inhomogeneous GL(N) XXX spin chain with twisted boundary conditions. It satisfies the bilinear identity and Hirota equations for the classical mKP hierarchy. We also characterize the class of solutions to the mKP hierarchy that correspond to eigenvalues of the master T-operator and study dynamics of their zeros as functions of the spectral parameter. This implies a remarkable connection between the quantum spin chain and the classical Ruijsenaars-Schneider system of particles.

  12. Quantum dissipation in unbounded systems.

    PubMed

    Maddox, Jeremy B; Bittner, Eric R

    2002-02-01

    In recent years trajectory based methodologies have become increasingly popular for evaluating the time evolution of quantum systems. A revival of the de Broglie--Bohm interpretation of quantum mechanics has spawned several such techniques for examining quantum dynamics from a hydrodynamic perspective. Using techniques similar to those found in computational fluid dynamics one can construct the wave function of a quantum system at any time from the trajectories of a discrete ensemble of hydrodynamic fluid elements (Bohm particles) which evolve according to nonclassical equations of motion. Until very recently these schemes have been limited to conservative systems. In this paper, we present our methodology for including the effects of a thermal environment into the hydrodynamic formulation of quantum dynamics. We derive hydrodynamic equations of motion from the Caldeira-Leggett master equation for the reduced density matrix and give a brief overview of our computational scheme that incorporates an adaptive Lagrangian mesh. Our applications focus upon the dissipative dynamics of open unbounded quantum systems. Using both the Wigner phase space representation and the linear entropy, we probe the breakdown of the Markov approximation of the bath dynamics at low temperatures. We suggest a criteria for rationalizing the validity of the Markov approximation in open unbound systems and discuss decoherence, energy relaxation, and quantum/classical correspondence in the context of the Bohmian paths.

  13. Non-Perturbative, Unitary Quantum-Particle Scattering Amplitudes from Three-Particle Equations

    SciTech Connect

    Lindesay, James V

    2002-03-19

    We here use our non-perturbative, cluster decomposable relativistic scattering formalism to calculate photon-spinor scattering, including the related particle-antiparticle annihilation amplitude. We start from a three-body system in which the unitary pair interactions contain the kinematic possibility of single quantum exchange and the symmetry properties needed to identify and substitute antiparticles for particles. We extract from it unitary two-particle amplitude for quantum-particle scattering. We verify that we have done this correctly by showing that our calculated photon-spinor amplitude reduces in the weak coupling limit to the usual lowest order, manifestly covariant (QED) result with the correct normalization. That we are able to successfully do this directly demonstrates that renormalizability need not be a fundamental requirement for all physically viable models.

  14. Numerical solution to the Boltzmann equation for use in calculating pumping rates in a CO sub 2 discharge laser. Master's thesis

    SciTech Connect

    Honey, D.A.

    1989-12-01

    The collisional Boltzmann equation was solved numerically to obtain excitation rates for use in a CO{sub 2} laser design program. The program was written in Microsoft QuickBasic for use on the IBM Personal Computer or equivalent. Program validation involved comparisons of computed transport coefficients with experimental data and previous theoretical work. Four different numerical algorithms were evaluated in terms of accuracy and efficiency. L-U decomposition was identified as the preferred approach. The calculated transport coefficients were found to agree with empirical data within one to five percent. The program was integrated into a CO{sub 2} laser design program. Studies were then performed to evaluate the effects on predicted laser output power and energy density as parameters affecting electron kinetics were changed. Plotting routines were written for both programs.

  15. Quantum Monte Carlo calculation of the equation of state of neutron matter

    SciTech Connect

    Gandolfi, S.; Illarionov, A. Yu.; Schmidt, K. E.; Pederiva, F.; Fantoni, S.

    2009-05-15

    We calculated the equation of state of neutron matter at zero temperature by means of the auxiliary field diffusion Monte Carlo (AFDMC) method combined with a fixed-phase approximation. The calculation of the energy was carried out by simulating up to 114 neutrons in a periodic box. Special attention was given to reducing finite-size effects at the energy evaluation by adding to the interaction the effect due to the truncation of the simulation box, and by performing several simulations using different numbers of neutrons. The finite-size effects due to kinetic energy were also checked by employing the twist-averaged boundary conditions. We considered a realistic nuclear Hamiltonian containing modern two- and three-body interactions of the Argonne and Urbana family. The equation of state can be used to compare and calibrate other many-body calculations and to predict properties of neutron stars.

  16. Reduced quantum dynamics with arbitrary bath spectral densities: Hierarchical equations of motion based on several different bath decomposition schemes

    SciTech Connect

    Liu, Hao; Zhu, Lili; Bai, Shuming; Shi, Qiang

    2014-04-07

    We investigated applications of the hierarchical equation of motion (HEOM) method to perform high order perturbation calculations of reduced quantum dynamics for a harmonic bath with arbitrary spectral densities. Three different schemes are used to decompose the bath spectral density into analytical forms that are suitable to the HEOM treatment: (1) The multiple Lorentzian mode model that can be obtained by numerically fitting the model spectral density. (2) The combined Debye and oscillatory Debye modes model that can be constructed by fitting the corresponding classical bath correlation function. (3) A new method that uses undamped harmonic oscillator modes explicitly in the HEOM formalism. Methods to extract system-bath correlations were investigated for the above bath decomposition schemes. We also show that HEOM in the undamped harmonic oscillator modes can give detailed information on the partial Wigner transform of the total density operator. Theoretical analysis and numerical simulations of the spin-Boson dynamics and the absorption line shape of molecular dimers show that the HEOM formalism for high order perturbations can serve as an important tool in studying the quantum dissipative dynamics in the intermediate coupling regime.

  17. Reduced quantum dynamics with arbitrary bath spectral densities: hierarchical equations of motion based on several different bath decomposition schemes.

    PubMed

    Liu, Hao; Zhu, Lili; Bai, Shuming; Shi, Qiang

    2014-04-01

    We investigated applications of the hierarchical equation of motion (HEOM) method to perform high order perturbation calculations of reduced quantum dynamics for a harmonic bath with arbitrary spectral densities. Three different schemes are used to decompose the bath spectral density into analytical forms that are suitable to the HEOM treatment: (1) The multiple Lorentzian mode model that can be obtained by numerically fitting the model spectral density. (2) The combined Debye and oscillatory Debye modes model that can be constructed by fitting the corresponding classical bath correlation function. (3) A new method that uses undamped harmonic oscillator modes explicitly in the HEOM formalism. Methods to extract system-bath correlations were investigated for the above bath decomposition schemes. We also show that HEOM in the undamped harmonic oscillator modes can give detailed information on the partial Wigner transform of the total density operator. Theoretical analysis and numerical simulations of the spin-Boson dynamics and the absorption line shape of molecular dimers show that the HEOM formalism for high order perturbations can serve as an important tool in studying the quantum dissipative dynamics in the intermediate coupling regime.

  18. Nonperturbative confinement in quantum chromodynamics. I. Study of an approximate equation of Mandelstam

    NASA Astrophysics Data System (ADS)

    Atkinson, D.; Drohm, J. K.; Johnson, P. W.; Stam, K.

    1981-11-01

    An approximated form of the Dyson-Schwinger equation for the gluon propagator in quarkless QCD is subjected to nonlinear functional and numerical analysis. It is found that solutions exist, and that these have a double pole at the origin of the square of the propagator momentum, together with an accumulation of soft branch points. This analytic structure is strongly suggestive of confinement by infrared slavery.

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

    SciTech Connect

    Wang Hefeng; Ashhab, S.; Nori, Franco

    2011-06-15

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

  20. Collision efficiency of water in the unimolecular reaction CH4 (+H2O) ⇆ CH3 + H (+H2O): one-dimensional and two-dimensional solutions of the low-pressure-limit master equation.

    PubMed

    Jasper, Ahren W; Miller, James A; Klippenstein, Stephen J

    2013-11-27

    The low-pressure-limit unimolecular decomposition of methane, CH4 (+M) ⇆ CH3 + H (+M), is characterized via low-order moments of the total energy, E, and angular momentum, J, transferred due to collisions. The low-order moments are calculated using ensembles of classical trajectories, with new direct dynamics results for M = H2O and new results for M = O2 compared with previous results for several typical atomic (M = He, Ne, Ar, Kr) and diatomic (M = H2 and N2) bath gases and one polyatomic bath gas, M = CH4. The calculated moments are used to parametrize three different models of the energy transfer function, from which low-pressure-limit rate coefficients for dissociation, k0, are calculated. Both one-dimensional and two-dimensional collisional energy transfer models are considered. The collision efficiency for M = H2O relative to the other bath gases (defined as the ratio of low-pressure limit rate coefficients) is found to depend on temperature, with, e.g., k0(H2O)/k0(Ar) = 7 at 2000 K but only 3 at 300 K. We also consider the rotational collision efficiency of the various baths. Water is the only bath gas found to fully equilibrate rotations, and only at temperatures below 1000 K. At elevated temperatures, the kinetic effect of "weak-collider-in-J" collisions is found to be small. At room temperature, however, the use of an explicitly two-dimensional master equation model that includes weak-collider-in-J effects predicts smaller rate coefficients by 50% relative to the use of a statistical model for rotations. The accuracies of several methods for predicting relative collision efficiencies that do not require solving the master equation and that are based on the calculated low-order moments are tested. Troe's weak collider efficiency, βc, includes the effect of saturation of collision outcomes above threshold and accurately predicts the relative collision efficiencies of the nine baths. Finally, a brief discussion is presented of mechanistic details of the

  1. Time-dependent density functional theory of open quantum systems in the linear-response regime.

    PubMed

    Tempel, David G; Watson, Mark A; Olivares-Amaya, Roberto; Aspuru-Guzik, Alán

    2011-02-21

    Time-dependent density functional theory (TDDFT) has recently been extended to describe many-body open quantum systems evolving under nonunitary dynamics according to a quantum master equation. In the master equation approach, electronic excitation spectra are broadened and shifted due to relaxation and dephasing of the electronic degrees of freedom by the surrounding environment. In this paper, we develop a formulation of TDDFT linear-response theory (LR-TDDFT) for many-body electronic systems evolving under a master equation, yielding broadened excitation spectra. This is done by mapping an interacting open quantum system onto a noninteracting open Kohn-Sham system yielding the correct nonequilibrium density evolution. A pseudoeigenvalue equation analogous to the Casida equations of the usual LR-TDDFT is derived for the Redfield master equation, yielding complex energies and Lamb shifts. As a simple demonstration, we calculate the spectrum of a C(2 +) atom including natural linewidths, by treating the electromagnetic field vacuum as a photon bath. The performance of an adiabatic exchange-correlation kernel is analyzed and a first-order frequency-dependent correction to the bare Kohn-Sham linewidth based on the Görling-Levy perturbation theory is calculated.

  2. Solving a two-electron quantum dot model in terms of polynomial solutions of a Biconfluent Heun equation

    SciTech Connect

    Caruso, F.; Martins, J.; Oguri, V.

    2014-08-15

    The effects on the non-relativistic dynamics of a system compound by two electrons interacting by a Coulomb potential and with an external harmonic oscillator potential, confined to move in a two dimensional Euclidean space, are investigated. In particular, it is shown that it is possible to determine exactly and in a closed form a finite portion of the energy spectrum and the associated eigenfunctions for the Schrödinger equation describing the relative motion of the electrons, by putting it into the form of a biconfluent Heun equation. In the same framework, another set of solutions of this type can be straightforwardly obtained for the case when the two electrons are submitted also to an external constant magnetic field. - Highlights: • Exact solution of a quantum dot model. • Determination of the energy levels. • Investigation of how the radial wave functions depend on the external excitation frequency. • Characteristic length between the two-electrons are found to be compatible with the semiconductor lattice parameter.

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

    SciTech Connect

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

    2014-10-15

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

  4. Theory of damped quantum rotation in nuclear magnetic resonance spectra. III. Nuclear permutation symmetry of the line shape equation.

    PubMed

    Szymański, S

    2009-12-28

    The damped quantum rotation (DQR) theory describes manifestations in nuclear magnetic resonance spectra of the coherent and stochastic dynamics of N-fold molecular rotors composed of indistinguishable particles. The standard jump model is only a limiting case of the DQR approach; outside this limit, the stochastic motions of such rotors have no kinematic description. In this paper, completing the previous two of this series, consequences of nuclear permutation symmetry for the properties of the DQR line shape equation are considered. The systems addressed are planar rotors, such as aromatic hydrocarbons' rings, occurring inside of molecular crystals oriented in the magnetic field. Under such conditions, oddfold rotors can have nontrivial permutation symmetries only for peculiar orientations while evenfold ones always retain their intrinsic symmetry element, which is rotation by 180 degrees about the N-fold axis; in specific orientations the latter can gain two additional symmetry elements. It is shown that the symmetry selection rules applicable to the classical rate processes in fluids, once recognized as having two diverse aspects, macroscopic and microscopic, are also rigorously valid for the DQR processes in the solid state. However, formal justification of these rules is different because the DQR equation is based on the Pauli principle, which is ignored in the jump model. For objects like the benzene ring, exploitation of these rules in simulations of spectra using the DQR equation can be of critical significance for the feasibility of the calculations. Examples of such calculations for the proton system of the benzene ring in a general orientation are provided. It is also shown that, because of the intrinsic symmetries of the evenfold rotors, many of the DQR processes, which such rotors can undergo, are unobservable in NMR spectra.

  5. Mixed Quantum/Classical Theory for Molecule-Molecule Inelastic Scattering: Derivations of Equations and Application to N2 + H2 System.

    PubMed

    Semenov, Alexander; Babikov, Dmitri

    2015-12-17

    The mixed quantum classical theory, MQCT, for inelastic scattering of two molecules is developed, in which the internal (rotational, vibrational) motion of both collision partners is treated with quantum mechanics, and the molecule-molecule scattering (translational motion) is described by classical trajectories. The resultant MQCT formalism includes a system of coupled differential equations for quantum probability amplitudes, and the classical equations of motion in the mean-field potential. Numerical tests of this theory are carried out for several most important rotational state-to-state transitions in the N2 + H2 system, in a broad range of collision energies. Besides scattering resonances (at low collision energies) excellent agreement with full-quantum results is obtained, including the excitation thresholds, the maxima of cross sections, and even some smaller features, such as slight oscillations of energy dependencies. Most importantly, at higher energies the results of MQCT are nearly identical to the full quantum results, which makes this approach a good alternative to the full-quantum calculations that become computationally expensive at higher collision energies and for heavier collision partners. Extensions of this theory to include vibrational transitions or general asymmetric-top rotor (polyatomic) molecules are relatively straightforward.

  6. Complex generalized minimal residual algorithm for iterative solution of quantum-mechanical reactive scattering equations

    NASA Astrophysics Data System (ADS)

    Chatfield, David C.; Reeves, Melissa S.; Truhlar, Donald G.; Duneczky, Csilla; Schwenke, David W.

    1992-12-01

    Complex dense matrices corresponding to the D + H2 and O + HD reactions were solved using a complex generalized minimal residual (GMRes) algorithm described by Saad and Schultz (1986) and Saad (1990). To provide a test case with a different structure, the H + H2 system was also considered. It is shown that the computational effort for solutions with the GMRes algorithm depends on the dimension of the linear system, the total energy of the scattering problem, and the accuracy criterion. In several cases with dimensions in the range 1110-5632, the GMRes algorithm outperformed the LAPACK direct solver, with speedups for the linear equation solution as large as a factor of 23.

  7. Complex generalized minimal residual algorithm for iterative solution of quantum-mechanical reactive scattering equations

    NASA Technical Reports Server (NTRS)

    Chatfield, David C.; Reeves, Melissa S.; Truhlar, Donald G.; Duneczky, Csilla; Schwenke, David W.

    1992-01-01

    Complex dense matrices corresponding to the D + H2 and O + HD reactions were solved using a complex generalized minimal residual (GMRes) algorithm described by Saad and Schultz (1986) and Saad (1990). To provide a test case with a different structure, the H + H2 system was also considered. It is shown that the computational effort for solutions with the GMRes algorithm depends on the dimension of the linear system, the total energy of the scattering problem, and the accuracy criterion. In several cases with dimensions in the range 1110-5632, the GMRes algorithm outperformed the LAPACK direct solver, with speedups for the linear equation solution as large as a factor of 23.

  8. Master-Iac Master-Saao OTs

    NASA Astrophysics Data System (ADS)

    Pogrosheva, T.; Vladimirov, V.; Lipunov, V.; Lopez, R. Rebolo; Buckley, D.; Gorbovskoy, E.; Tiurina, N.; Kuznetsov, A.; Balanutsa, P.; Kornilov, V.; Gorbunov, I.; Gress, O.; Shumkov, V.; Ricart, M. Serra; Israelian, G.; Potter, S.; Kniazev, A.

    2016-06-01

    MASTER-IAC auto-detection system( Lipunov et al., "MASTER Global Robotic Net", Advances in Astronomy, 2010, 30L ) discovered OT source at (RA, Dec) = 20h 58m 16.98s +23d 58m 12.6s on 2016-06-09.03890 UT. The OT unfiltered magnitude is 17.5m (limit 19.4m).

  9. The optomechanical instability in the quantum regime

    NASA Astrophysics Data System (ADS)

    Ludwig, Max; Kubala, Björn; Marquardt, Florian

    2008-09-01

    We consider a generic optomechanical system, consisting of a driven optical cavity and a movable mirror attached to a cantilever. Systems of this kind (and analogues) have been realized in many recent experiments. It is well known that these systems can exhibit an instability towards a regime where the cantilever settles into self-sustained oscillations. In this paper, we briefly review the classical theory of the optomechanical instability, and then discuss the features arising in the quantum regime. We solve numerically a full quantum master equation for the coupled system, and use it to analyze the photon number, the cantilever's mechanical energy, the phonon probability distribution and the mechanical Wigner density, as a function of experimentally accessible control parameters. When a suitable dimensionless 'quantum parameter' is sent to zero, the results of the quantum mechanical model converge towards the classical predictions. We discuss this quantum-to-classical transition in some detail.

  10. Solving non-Markovian open quantum systems with multi-channel reservoir coupling

    SciTech Connect

    Broadbent, Curtis J.; Jing, Jun; Yu, Ting; Eberly, Joseph H.

    2012-08-15

    We extend the non-Markovian quantum state diffusion (QSD) equation to open quantum systems which exhibit multi-channel coupling to a harmonic oscillator reservoir. Open quantum systems which have multi-channel reservoir coupling are those in which canonical transformation of reservoir modes cannot reduce the number of reservoir operators appearing in the interaction Hamiltonian to one. We show that the non-Markovian QSD equation for multi-channel reservoir coupling can, in some cases, lead to an exact master equation which we derive. We then derive the exact master equation for the three-level system in a vee-type configuration which has multi-channel reservoir coupling and give the analytical solution. Finally, we examine the evolution of the three-level vee-type system with generalized Ornstein-Uhlenbeck reservoir correlations numerically. - Highlights: Black-Right-Pointing-Pointer The concept of multi-channel vs. single-channel reservoir coupling is rigorously defined. Black-Right-Pointing-Pointer The non-Markovian quantum state diffusion equation for arbitrary multi-channel reservoir coupling is derived. Black-Right-Pointing-Pointer An exact time-local master equation is derived under certain conditions. Black-Right-Pointing-Pointer The analytical solution to the three-level system in a vee-type configuration is found. Black-Right-Pointing-Pointer The evolution of the three-level system under generalized Ornstein-Uhlenbeck noise is plotted for many parameter regimes.

  11. Quantum-Mechanical Variant of the Thouless-Anderson-Palmer Equation for Error-Correcting Codes

    NASA Astrophysics Data System (ADS)

    Inoue, J.; Saika, Y.; Okada, M.

    Statistical mechanics of information has been applied to problems in various research topics of information science and technology [1],[2]. Among those research topics, error-correcting code is one of the most developed subjects. In the research field of error-correcting codes, Nicolas Sourlas showed that the so-called convolutional codes can be constructed by spin glass with infinite range p-body interactions and the decoded message should be corresponded to the ground state of the Hamiltonian [3]. Ruján pointed out that the bit error can be suppressed if one uses finite temperature equilibrium states as the decoding result, instead of the ground state [4], and the so-called Bayes-optimal decoding at some specific condition was proved by Nishimori [5] and Nishimori and Wong [6]. Kabashima and Saad succeeded in constructing more practical codes, namely low-density parity check (LDPC) codes by using the infinite range spin glass model with finite connectivities [7]. They used the so-called TAP (Thouless-Anderson-Palmer) equations to decode the original message for a given parity check.

  12. The Quantum World of Ultra-Cold Atoms and Light - Book 1: Foundations of Quantum Optics

    NASA Astrophysics Data System (ADS)

    Gardiner, Crispin; Zoller, Peter

    2014-03-01

    Abstract The Table of Contents is as follows: * I - THE PHYSICAL BACKGROUND * 1. Controlling the Quantum World * 1.1 Quantum Optics * 1.2 Quantum Information * 2. Describing the Quantum World * 2.1 Classical Stochastic Processes * 2.2. Theoretical Quantum Optics * 2.3. Quantum Stochastic Methods * 2.4. Ultra-Cold Atoms * II - CLASSICAL STOCHASTIC METHODS * 3. Physics in a Noisy World * 3.1. Brownian Motion and the Thermal Origin of Noise * 3.2. Brownian Motion, Friction, Noise and Temperature * 3.3. Measurement in a Fluctuating System * 4. Stochastic Differential Equations * 4.1. Ito Stochastic Differential Equation * 4.2. The Fokker-Planck Equation * 4.3. The Stratonovich Stochastic Differential Equation * 4.4. Systems with Many Variables * 4.5. Numerical Simulation of Stochastic Differential Equations * 5. The Fokker-Planck Equation * 5.1. Fokker-Planck Equation in One Dimension * 5.2. Eigenfunctions of the Fokker-Planck Equation * 5.3. Many-Variable Fokker-Planck Equations * 6. Master Equations and Jump Processes * 6.1. The Master Equation * 7. Applications of Random Processes * 7.1. The Ornstein-Uhlenbeck Process * 7.2. Johnson Noise * 7.3. Complex Variable Oscillator Processes * 8. The Markov Limit * 8.1. The White Noise Limit * 8.2. Interpretation and Generalizations of the White Noise Limit * 8.3. Linear Non-Markovian Stochastic Differential Equations * 9. Adiabatic Elimination of Fast Variables * 9.1 Slow and Fast Variables * 9.2. Other Applications of the Adiabatic Elimination Method * III - FIELDS, QUANTA AND ATOMS * 10. Ideal Bose and Fermi Systems * 10.1. The Quantum Gas * 10.2. Thermal States * 10.3. Fluctuations in the Ideal Bose Gas * 10.4. Bosonic Quantum Gaussian Systems * 10.5. Coherent States * 10.6. Fluctuations in Systems of Fermions * 10.7. Two-Level Systems and Pauli Matrices * 11. Quantum Fields * 11.1 Kinds of Quantum Field * 11.2 Coherence and Correlation Functions * 12. Atoms, Light and their Interaction * 12.1. Interaction with the

  13. Quantum Simulation of Dissipative Processes without Reservoir Engineering

    PubMed Central

    Di Candia, R.; Pedernales, J. S.; del Campo, A.; Solano, E.; Casanova, J.

    2015-01-01

    We present a quantum algorithm to simulate general finite dimensional Lindblad master equations without the requirement of engineering the system-environment interactions. The proposed method is able to simulate both Markovian and non-Markovian quantum dynamics. It consists in the quantum computation of the dissipative corrections to the unitary evolution of the system of interest, via the reconstruction of the response functions associated with the Lindblad operators. Our approach is equally applicable to dynamics generated by effectively non-Hermitian Hamiltonians. We confirm the quality of our method providing specific error bounds that quantify its accuracy. PMID:26024437

  14. Stability of continuous-time quantum filters with measurement imperfections

    NASA Astrophysics Data System (ADS)

    Amini, H.; Pellegrini, C.; Rouchon, P.

    2014-07-01

    The fidelity between the state of a continuously observed quantum system and the state of its associated quantum filter, is shown to be always a submartingale. The observed system is assumed to be governed by a continuous-time Stochastic Master Equation (SME), driven simultaneously by Wiener and Poisson processes and that takes into account incompleteness and errors in measurements. This stability result is the continuous-time counterpart of a similar stability result already established for discrete-time quantum systems and where the measurement imperfections are modelled by a left stochastic matrix.

  15. Quantum simulation of dissipative processes without reservoir engineering

    DOE PAGESBeta

    Di Candia, R.; Pedernales, J. S.; del Campo, A.; Solano, E.; Casanova, J.

    2015-05-29

    We present a quantum algorithm to simulate general finite dimensional Lindblad master equations without the requirement of engineering the system-environment interactions. The proposed method is able to simulate both Markovian and non-Markovian quantum dynamics. It consists in the quantum computation of the dissipative corrections to the unitary evolution of the system of interest, via the reconstruction of the response functions associated with the Lindblad operators. Our approach is equally applicable to dynamics generated by effectively non-Hermitian Hamiltonians. We confirm the quality of our method providing specific error bounds that quantify its accuracy.

  16. Factorized three-body S-matrix restrained by the Yang–Baxter equation and quantum entanglements

    SciTech Connect

    Yu, Li-Wei; Zhao, Qing; Ge, Mo-Lin

    2014-09-15

    This paper investigates the physical effects of the Yang–Baxter equation (YBE) to quantum entanglements through the 3-body S-matrix in entangling parameter space. The explicit form of 3-body S-matrix Ř{sub 123}(θ,φ) based on the 2-body S-matrices is given due to the factorization condition of YBE. The corresponding chain Hamiltonian has been obtained and diagonalized, also the Berry phase for 3-body system is given. It turns out that by choosing different spectral parameters the Ř(θ,φ)-matrix gives GHZ and W states respectively. The extended 1-D Kitaev toy model has been derived. Examples of the role of the model in entanglement transfer are discussed. - Highlights: • We give the relation between 3-body S-matrix and 3-qubit entanglement. • The relation between 3-qubit and 2-qubit entanglements is investigated via YBE. • 1D Kitaev toy model is derived by the Type-II solution of YBE. • The condition of YBE kills the “Zero boundary mode” in our chain model.

  17. Can we derive Tully's surface-hopping algorithm from the semiclassical quantum Liouville equation? Almost, but only with decoherence

    SciTech Connect

    Subotnik, Joseph E. Ouyang, Wenjun; Landry, Brian R.

    2013-12-07

    In this article, we demonstrate that Tully's fewest-switches surface hopping (FSSH) algorithm approximately obeys the mixed quantum-classical Liouville equation (QCLE), provided that several conditions are satisfied – some major conditions, and some minor. The major conditions are: (1) nuclei must be moving quickly with large momenta; (2) there cannot be explicit recoherences or interference effects between nuclear wave packets; (3) force-based decoherence must be added to the FSSH algorithm, and the trajectories can no longer rigorously be independent (though approximations for independent trajectories are possible). We furthermore expect that FSSH (with decoherence) will be most robust when nonadiabatic transitions in an adiabatic basis are dictated primarily by derivative couplings that are presumably localized to crossing regions, rather than by small but pervasive off-diagonal force matrix elements. In the end, our results emphasize the strengths of and possibilities for the FSSH algorithm when decoherence is included, while also demonstrating the limitations of the FSSH algorithm and its inherent inability to follow the QCLE exactly.

  18. Contracted Schrödinger equation: Determining quantum energies and two-particle density matrices without wave functions

    NASA Astrophysics Data System (ADS)

    Mazziotti, David A.

    1998-06-01

    The contracted Schrödinger equation (CSE) technique through its direct determination of the two-particle reduced density matrix (2RDM) without the wave function may offer a fresh alternative to traditional many-body quantum calculations. Without additional information the CSE, also known as the density equation, cannot be solved for the 2RDM because it also requires a knowledge of the 4RDM. We provide theoretical foundations through a reconstruction theorem for recent attempts at generating higher RDMs from the 2RDM to remove the indeterminacy of the CSE. With Grassmann algebra a more concise representation for Valdemoro's reconstruction functionals [F. Colmenero, C. Perez del Valle, and C. Valdemoro, Phys. Rev. A 47, 971 (1993)] is presented. From the perspective of the particle-hole equivalence we obtain Nakatsuji and Yasuda's correction for the 4RDM formula [H. Nakatsuji and K. Yasuda, Phys. Rev. Lett. 76, 1039 (1996)] as well as a corrective approach for the 3RDM functional. A different reconstruction strategy, the ensemble representability method (ERM), is introduced to build the 3- and 4-RDMs by enforcing four-ensemble representability and contraction conditions. We derive the CSE in second quantization without Valdemoro's matrix contraction mapping and offer the first proof of Nakatsuji's theorem for the second-quantized CSE. Both the functional and ERM reconstruction strategies are employed with the CSE to solve for the energies and the 2RDMs of a quasispin model without wave functions. We elucidate the iterative solution of the CSE through an analogy with the power method for eigenvalue equations. Resulting energies of the CSE methods are comparable to single-double configuration-interaction (SDCI) energies, and the 2RDMs are more accurate by an order of magnitude than those from SDCI. While the CSE has been applied to systems with 14 electrons, we present results for as many as 40 particles. Results indicate that the 2RDM remains accurate as the number

  19. Interaction times in the {sup 136}Xe+{sup 136}Xe and {sup 238}U+{sup 238}U reactions with a quantum master equation

    SciTech Connect

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

    2009-10-15

    Using the reduced-density-matrix formalism, the interaction time of two heavy nuclei is studied. In the reactions {sup 136}Xe+{sup 136}Xe and {sup 238}U+{sup 238}U, the mean interaction time and variance of interaction time distribution are calculated and compared with those of other treatments.

  20. A quantum equation of motion for chemical reaction systems on an adiabatic double-well potential surface in solution based on the framework of mixed quantum-classical molecular dynamics.

    PubMed

    Yamada, Atsushi; Okazaki, Susumu

    2008-01-28

    We present a quantum equation of motion for chemical reaction systems on an adiabatic double-well potential surface in solution in the framework of mixed quantum-classical molecular dynamics, where the reactant and product states are explicitly defined by dividing the double-well potential into the reactant and product wells. The equation can describe quantum reaction processes such as tunneling and thermal excitation and relaxation assisted by the solvent. Fluctuations of the zero-point energy level, the height of the barrier, and the curvature of the well are all included in the equation. Here, the equation was combined with the surface hopping technique in order to describe the motion of the classical solvent. Applying the present method to model systems, we show two numerical examples in order to demonstrate the potential power of the present method. The first example is a proton transfer by tunneling where the high-energy product state was stabilized very rapidly by solvation. The second example shows a thermal activation mechanism, i.e., the initial vibrational excitation in the reactant well followed by the reacting transition above the barrier and the final vibrational relaxation in the product well.

  1. High power diode laser Master Oscillator-Power Amplifier (MOPA)

    NASA Technical Reports Server (NTRS)

    Andrews, John R.; Mouroulis, P.; Wicks, G.

    1994-01-01

    High power multiple quantum well AlGaAs diode laser master oscillator - power amplifier (MOPA) systems were examined both experimentally and theoretically. For two pass operation, it was found that powers in excess of 0.3 W per 100 micrometers of facet length were achievable while maintaining diffraction-limited beam quality. Internal electrical-to-optical conversion efficiencies as high as 25 percent were observed at an internal amplifier gain of 9 dB. Theoretical modeling of multiple quantum well amplifiers was done using appropriate rate equations and a heuristic model of the carrier density dependent gain. The model gave a qualitative agreement with the experimental results. In addition, the model allowed exploration of a wider design space for the amplifiers. The model predicted that internal electrical-to-optical conversion efficiencies in excess of 50 percent should be achievable with careful system design. The model predicted that no global optimum design exists, but gain, efficiency, and optical confinement (coupling efficiency) can be mutually adjusted to meet a specific system requirement. A three quantum well, low optical confinement amplifier was fabricated using molecular beam epitaxial growth. Coherent beam combining of two high power amplifiers injected from a common master oscillator was also examined. Coherent beam combining with an efficiency of 93 percent resulted in a single beam having diffraction-limited characteristics. This beam combining efficiency is a world record result for such a system. Interferometric observations of the output of the amplifier indicated that spatial mode matching was a significant factor in the less than perfect beam combining. Finally, the system issues of arrays of amplifiers in a coherent beam combining system were investigated. Based upon experimentally observed parameters coherent beam combining could result in a megawatt-scale coherent beam with a 10 percent electrical-to-optical conversion efficiency.

  2. One-step implementation of the 1->3 orbital state quantum cloning machine via quantum Zeno dynamics

    SciTech Connect

    Shao Xiaoqiang; Wang Hongfu; Zhang Shou; Chen Li; Zhao Yongfang; Yeon, Kyu-Hwang

    2009-12-15

    We present an approach for implementation of a 1->3 orbital state quantum cloning machine based on the quantum Zeno dynamics via manipulating three rf superconducting quantum interference device (SQUID) qubits to resonantly interact with a superconducting cavity assisted by classical fields. Through appropriate modulation of the coupling constants between rf SQUIDs and classical fields, the quantum cloning machine can be realized within one step. We also discuss the effects of decoherence such as spontaneous emission and the loss of cavity in virtue of master equation. The numerical simulation result reveals that the quantum cloning machine is especially robust against the cavity decay, since all qubits evolve in the decoherence-free subspace with respect to cavity decay due to the quantum Zeno dynamics.

  3. Causal signal transmission by quantum fields. VI: The Lorentz condition and Maxwell’s equations for fluctuations of the electromagnetic field

    SciTech Connect

    Plimak, L.I.; Stenholm, S.

    2013-11-15

    The general structure of electromagnetic interactions in the so-called response representation of quantum electrodynamics (QED) is analysed. A formal solution to the general quantum problem of the electromagnetic field interacting with matter is found. Independently, a formal solution to the corresponding problem in classical stochastic electrodynamics (CSED) is constructed. CSED and QED differ only in the replacement of stochastic averages of c-number fields and currents by time-normal averages of the corresponding Heisenberg operators. All relations of QED connecting quantum field to quantum current lack Planck’s constant, and thus coincide with their counterparts in CSED. In Feynman’s terms, one encounters complete disentanglement of the potential and current operators in response picture. Based on this parallelism between QED and CSED, it is natural to expect validity of the Lorentz condition and Maxwell’s equations for the time-normal averages of the potential and current. Things however turn out to be more complicated. Maxwell’s equations under the time-normal ordering can only be demonstrated subject to cancellation of the so-called Schwinger terms by gauge-invariant regularisations. We presume this pattern to be general, formulating this as “commutativity conjecture”. Consistency of the latter with the Heisenberg uncertainty principle is discussed. -- Highlights: •The general structure of interaction in quantum electrodynamics (QED) is analysed. •A detailed parallelism between QED and classical stochastic electrodynamics is shown. •Validity of Maxwell’s equations for fluctuations of the field is discussed. •This validity turns out to be in essence a renormalisation postulate.

  4. Remarks on solving the one-dimensional time-dependent Schrödinger equation on the interval ?: the case of a quantum bouncer

    NASA Astrophysics Data System (ADS)

    Dembinski, S. T.; Wolniewicz, L.

    1996-01-01

    It is shown that the 1D Hamiltonian, which is a sum of operators which generate a finite nilpotent Lie algebra and depends explicitly on time existing closed form solutions of the time-dependent Schrödinger equation, cannot fulfil in general boundary and normalization conditions on a positive semi-axis. An explanation of the controversy surrounding the solutions of the quantum bouncer model, which appeared recently in the literature, is given.

  5. Quantum localization of classical mechanics

    NASA Astrophysics Data System (ADS)

    Batalin, Igor A.; Lavrov, Peter M.

    2016-07-01

    Quantum localization of classical mechanics within the BRST-BFV and BV (or field-antifield) quantization methods are studied. It is shown that a special choice of gauge fixing functions (or BRST-BFV charge) together with the unitary limit leads to Hamiltonian localization in the path integral of the BRST-BFV formalism. In turn, we find that a special choice of gauge fixing functions being proportional to extremals of an initial non-degenerate classical action together with a very special solution of the classical master equation result in Lagrangian localization in the partition function of the BV formalism.

  6. A quantum mechanical alternative to the Arrhenius equation in the interpretation of proton spin-lattice relaxation data for the methyl groups in solids.

    PubMed

    Bernatowicz, Piotr; Shkurenko, Aleksander; Osior, Agnieszka; Kamieński, Bohdan; Szymański, Sławomir

    2015-11-21

    The theory of nuclear spin-lattice relaxation in methyl groups in solids has been a recurring problem in nuclear magnetic resonance (NMR) spectroscopy. The current view is that, except for extreme cases of low torsional barriers where special quantum effects are at stake, the relaxation behaviour of the nuclear spins in methyl groups is controlled by thermally activated classical jumps of the methyl group between its three orientations. The temperature effects on the relaxation rates can be modelled by Arrhenius behaviour of the correlation time of the jump process. The entire variety of relaxation effects in protonated methyl groups have recently been given a consistent quantum mechanical explanation not invoking the jump model regardless of the temperature range. It exploits the damped quantum rotation (DQR) theory originally developed to describe NMR line shape effects for hindered methyl groups. In the DQR model, the incoherent dynamics of the methyl group include two quantum rate (i.e., coherence-damping) processes. For proton relaxation only one of these processes is relevant. In this paper, temperature-dependent proton spin-lattice relaxation data for the methyl groups in polycrystalline methyltriphenyl silane and methyltriphenyl germanium, both deuterated in aromatic positions, are reported and interpreted in terms of the DQR model. A comparison with the conventional approach exploiting the phenomenological Arrhenius equation is made. The present observations provide further indications that incoherent motions of molecular moieties in the condensed phase can retain quantum character over much broader temperature range than is commonly thought. PMID:26451661

  7. MASTER TELEVISION ANTENNA SYSTEM.

    ERIC Educational Resources Information Center

    Rhode Island State Dept. of Education, Providence.

    SPECIFICATIONS FOR THE FURNISHING AND INSTALLATION OF TELEVISION MASTER ANTENNA SYSTEMS FOR SECONDARY AND ELEMENTARY SCHOOLS ARE GIVEN. CONTRACTOR REQUIREMENTS, EQUIPMENT, PERFORMANCE STANDARDS, AND FUNCTIONS ARE DESCRIBED. (MS)

  8. Generalized Korteweg-de Vries equation induced from position-dependent effective mass quantum models and mass-deformed soliton solution through inverse scattering transform

    SciTech Connect

    Ganguly, A. E-mail: aganguly@maths.iitkgp.ernet.in; Das, A.

    2014-11-15

    We consider one-dimensional stationary position-dependent effective mass quantum model and derive a generalized Korteweg-de Vries (KdV) equation in (1+1) dimension through Lax pair formulation, one being the effective mass Schrödinger operator and the other being the time-evolution of wave functions. We obtain an infinite number of conserved quantities for the generated nonlinear equation and explicitly show that the new generalized KdV equation is an integrable system. Inverse scattering transform method is applied to obtain general solution of the nonlinear equation, and then N-soliton solution is derived for reflectionless potentials. Finally, a special choice has been made for the variable mass function to get mass-deformed soliton solution. The influence of position and time-dependence of mass and also of the different representations of kinetic energy operator on the nature of such solitons is investigated in detail. The remarkable features of such solitons are demonstrated in several interesting figures and are contrasted with the conventional KdV-soliton associated with constant-mass quantum model.

  9. Interior design. Mastering the master plan.

    PubMed

    Mesbah, C E

    1995-10-01

    Reflecting on the results of the survey, this proposed interior design master planning process addresses the concerns and issues of both CEOs and facility managers in ways that focus on problem-solving strategies and methods. Use of the interior design master plan process further promotes the goals and outcomes expressed in the survey by both groups. These include enhanced facility image, the efficient selection of finishes and furnishings, continuity despite staff changes, and overall savings in both costs and time. The interior design master plan allows administrators and facility managers to anticipate changes resulting from the restructuring of health care delivery. The administrators and facility managers are then able to respond in ways that manage those changes in the flexible and cost-effective manner they are striving for. This framework permits staff members to concentrate their time and energy on the care of their patients--which is, after all, what it's all about.

  10. Equations of state and stability of MgSiO3 perovskite and post-perovskite phases from quantum Monte Carlo simulations

    SciTech Connect

    Lin, Yangzheng; Cohen, Ronald E.; Stackhouse, Stephen; Driver, Kevin P.; Militzer, Burkhard; Shulenburger, Luke; Kim, Jeongnim

    2014-11-10

    In this study, we have performed quantum Monte Carlo (QMC) simulations and density functional theory calculations to study the equations of state of MgSiO3 perovskite (Pv, bridgmanite) and post-perovskite (PPv) up to the pressure and temperature conditions of the base of Earth's lower mantle. The ground-state energies were derived using QMC simulations and the temperature-dependent Helmholtz free energies were calculated within the quasiharmonic approximation and density functional perturbation theory. The equations of state for both phases of MgSiO3 agree well with experiments, and better than those from generalized gradient approximation calculations. The Pv-PPv phase boundary calculated from our QMC equations of state is also consistent with experiments, and better than previous local density approximation calculations. Lastly, we discuss the implications for double crossing of the Pv-PPv boundary in the Earth.

  11. Decoherence and dissipation of a quantum harmonic oscillator coupled to two-level systems

    SciTech Connect

    Schlosshauer, Maximilian; Hines, A. P.; Milburn, G. J.

    2008-02-15

    We derive and analyze the Born-Markov master equation for a quantum harmonic oscillator interacting with a bath of independent two-level systems. This hitherto virtually unexplored model plays a fundamental role as one of the four 'canonical' system-environment models for decoherence and dissipation. To investigate the influence of further couplings of the environmental spins to a dissipative bath, we also derive the master equation for a harmonic oscillator interacting with a single spin coupled to a bosonic bath. Our models are experimentally motivated by quantum-electromechanical systems and micron-scale ion traps. Decoherence and dissipation rates are found to exhibit temperature dependencies significantly different from those in quantum Brownian motion. In particular, the systematic dissipation rate for the central oscillator decreases with increasing temperature and goes to zero at zero temperature, but there also exists a temperature-independent momentum-diffusion (heating) rate.

  12. Calculation of wave-functions with frozen orbitals in mixed quantum mechanics/molecular mechanics methods. Part I. Application of the Huzinaga equation.

    PubMed

    Ferenczy, György G

    2013-04-01

    Mixed quantum mechanics/quantum mechanics (QM/QM) and quantum mechanics/molecular mechanics (QM/MM) methods make computations feasible for extended chemical systems by separating them into subsystems that are treated at different level of sophistication. In many applications, the subsystems are covalently bound and the use of frozen localized orbitals at the boundary is a possible way to separate the subsystems and to ensure a sensible description of the electronic structure near to the boundary. A complication in these methods is that orthogonality between optimized and frozen orbitals has to be warranted and this is usually achieved by an explicit orthogonalization of the basis set to the frozen orbitals. An alternative to this approach is proposed by calculating the wave-function from the Huzinaga equation that guaranties orthogonality to the frozen orbitals without basis set orthogonalization. The theoretical background and the practical aspects of the application of the Huzinaga equation in mixed methods are discussed. Forces have been derived to perform geometry optimization with wave-functions from the Huzinaga equation. Various properties have been calculated by applying the Huzinaga equation for the central QM subsystem, representing the environment by point charges and using frozen strictly localized orbitals to connect the subsystems. It is shown that a two to three bond separation of the chemical or physical event from the frozen bonds allows a very good reproduction (typically around 1 kcal/mol) of standard Hartree-Fock-Roothaan results. The proposed scheme provides an appropriate framework for mixed QM/QM and QM/MM methods.

  13. Calculation of wave-functions with frozen orbitals in mixed quantum mechanics/molecular mechanics methods. Part I. Application of the Huzinaga equation.

    PubMed

    Ferenczy, György G

    2013-04-01

    Mixed quantum mechanics/quantum mechanics (QM/QM) and quantum mechanics/molecular mechanics (QM/MM) methods make computations feasible for extended chemical systems by separating them into subsystems that are treated at different level of sophistication. In many applications, the subsystems are covalently bound and the use of frozen localized orbitals at the boundary is a possible way to separate the subsystems and to ensure a sensible description of the electronic structure near to the boundary. A complication in these methods is that orthogonality between optimized and frozen orbitals has to be warranted and this is usually achieved by an explicit orthogonalization of the basis set to the frozen orbitals. An alternative to this approach is proposed by calculating the wave-function from the Huzinaga equation that guaranties orthogonality to the frozen orbitals without basis set orthogonalization. The theoretical background and the practical aspects of the application of the Huzinaga equation in mixed methods are discussed. Forces have been derived to perform geometry optimization with wave-functions from the Huzinaga equation. Various properties have been calculated by applying the Huzinaga equation for the central QM subsystem, representing the environment by point charges and using frozen strictly localized orbitals to connect the subsystems. It is shown that a two to three bond separation of the chemical or physical event from the frozen bonds allows a very good reproduction (typically around 1 kcal/mol) of standard Hartree-Fock-Roothaan results. The proposed scheme provides an appropriate framework for mixed QM/QM and QM/MM methods. PMID:23281055

  14. MASTER: optical transients

    NASA Astrophysics Data System (ADS)

    Gress, O.; Balanutsa, P.; Shumkov, V.; Lipunov, V.; Buckley, D.; Rebolo, R.; Ricart, M. Serra; Podesta, R.; Levato, H.; Gorbovskoy, E.; Tiurina, N.; Kuznetsov, A.; Kornilov, V.; Pogrosheva, T.; Chazov, V.; Vladimirov, V.; Vlasenko, D.; Potter, S.; Lopez, C.; Podesta, F.; Saffe, C.

    2016-10-01

    MASTER-SAAO auto-detection system ( Lipunov et al., "MASTER Global Robotic Net", Advances in Astronomy, 2010, 30L ) discovered OT source at (RA, Dec) = 14h 38m 49.60s -44d 37m 24.5s on 2016-10-01.73438 UT with unfiltered m_OT=16.4m (mlim=19.7m).

  15. MASTER Net: optical transients

    NASA Astrophysics Data System (ADS)

    Gress, O.; Shumkov, V.; Pogrosheva, T.; Shurpakov, S.; Lipunov, V.; Buckley, D.; Lopez, R. Rebolo; Ricart, M. Serra; Podesta, R.; Levato, H. O.; Gorbovskoy, E.; Tiurina, N.; Balanutsa, P.; Kuznetsov, A.; Chazov, V.; Kornilov, V.; Ivanov, K.; Vladimirov, V.; Potter, S.; Lopez, C.; Podesta, F.; Saffe, C.

    2016-10-01

    MASTER-SAAO auto-detection system ( Lipunov et al., "MASTER Global Robotic Net", Advances in Astronomy, 2010, 30L ) discovered OT source at (RA, Dec) = 14h 38m 49.60s -44d 37m 24.5s on 2016-10-01.73438 UT with unfiltered m_OT=16.4m (mlim=19.7m).

  16. Master: 3 OT

    NASA Astrophysics Data System (ADS)

    Balanutsa, P.; Lipunov, V.; Buckley, D.; Tlatov, A.; Gorbovskoy, E.; Tyurina, N.; Kuznetsov, A.; Kornilov, V.; Kuvshinov, D.; Popova, E.; Vlasenko, D.; Shumkov, V.; Potter, S.; Kniazev, A.; Budnev, N.; Gress, O.; Ivanov, K.; Senik, V.; Dormidontov, D.; Parhomenko, A. V.

    2016-08-01

    MASTER-Kislovodsk auto-detection system ( Lipunov et al., "MASTER Global Robotic Net", Advances in Astronomy, 2010, 30L ) discovered OT source at (RA, Dec) = 21h 33m 50.58s +06d 51m 22.5s on 2016-07-27.94690 UT. The OT unfiltered magnitude is 17.8m (limit 18.0m).

  17. MASTER: 2 optical transients

    NASA Astrophysics Data System (ADS)

    Vladimirov, V.; Shumkov, V.; Lipunov, V.; Buckley, D.; Lopez, R. Rebolo; Serra-Ricart, M.; Gorbovskoy, E.; Tiurina, N.; Balanutsa, P.; Kornilov, V.; Kuvshinov, D.; Kuznetsov, A.; Chazov, V.

    2016-08-01

    MASTER-SAAO auto-detection system ( Lipunov et al., "MASTER Global Robotic Net", Advances in Astronomy, 2010, 30L ) discovered OT source at (RA, Dec) = 15h 25m 39.43s -70d 22m 45.1s on 2016-08-16.80259 UT. The OT unfiltered magnitude is 17.0m (mlim=17.9m).

  18. MASTER: optical transients

    NASA Astrophysics Data System (ADS)

    Balanutsa, P.; Gress, O.; Lipunov, V.; Buckley, D.; Lopez, R. Rebolo; Serra-Ricart, M.; Gorbovskoy, E.; Popova, E.; Kuvshinov, D.; Kuznetsov, A.; Kornilov, V.; Vlasenko, D.; Gress, O.; Shurpakov, S.; Potter, S.; Kniazev, A.

    2016-07-01

    MASTER-IAC auto-detection system ( Lipunov et al., "MASTER Global Robotic Net", Advances in Astronomy, 2010, 349171 ) discovered OT source at (RA, Dec) = 19h 45m 07.47s -20d 07m 20.5s on 2016-07-11.00663 UT. The OT unfiltered magnitude is (limit 18.8m).

  19. MASTER optical transients

    NASA Astrophysics Data System (ADS)

    Balanutsa, P.; Shumkov, V.; Gorbovskoy, E.; Lipunov, V.; Buckley, D.; Potter, S.; Rebolo, R.; Serra-Ricart, M.; Israelyan, G.; Tiurina, N.; Kornilov, V.; Gorbunv, I.; Popova, E.; Vladimirov, V.; Kuvshinov, D.; Budnev, N.; Gress, O.; Ivanov, K.

    2016-05-01

    MASTER-SAAO auto-detection system ( Lipunov et al., "MASTER Global Robotic Net", Advances in Astronomy, 2010, 349171 ) discovered OT source at (RA, Dec) = 15h 31m 05.22s -26d 04m 37.2s on 2016-05-07.99397 UT. The OT unfiltered magnitude is 17.7m (limit 20.0m).

  20. MASTER: 3 optical transients

    NASA Astrophysics Data System (ADS)

    Balanutsa, P.; Pogrosheva, T.; Lipunov, V.; Buckley, D.; Gorbovskoy, E.; Tiurina, N.; Kuznetsov, A.; Kornilov, V.; Shumkov, V.; Gorbunov, I.; Gress, O.; Kniazev, S. Potter A.

    2016-04-01

    MASTER-SAAO auto-detection system ( Lipunov et al., "MASTER Global Robotic Net", Advances in Astronomy, 2010, 349171 ) discovered OT source at (RA, Dec) = 10h 34m 32.65s -38d 51m 35.3s on 2016-04-15.84756 UT. The OT unfiltered magnitude is 17.5m (limit 19.3m).

  1. MASTER: 6 optical transients

    NASA Astrophysics Data System (ADS)

    Gress, O.; Balanutsa, P.; Vladimirov, V.; Lipunov, V.; Buckley, D.; Tlatov, A.; Gorbovskoy, E.; Tiurina, N.; Kuznetsov, A.; Kornilov, V.; Gorbunov, I.; Shumkov, V.; Kochutina, N.; Potter, S.; Kniazev, A.; Senik, V.; Dormidontov, D.; Parkhomenko, A.

    2016-06-01

    MASTER-IAC auto-detection system (Lipunov et al., "MASTER Global Robotic Net", Advances in Astronomy, 2010, 30L) discovered OT source at (RA, Dec) = 20h 03m 08.64s +02d 34m 10.4s on 2016-06-02.14910 UT with unfiltered m_OT=16.3m (mlim=18.8m).

  2. Evolution of quantum-like modeling in decision making processes

    SciTech Connect

    Khrennikova, Polina

    2012-12-18

    The application of the mathematical formalism of quantum mechanics to model behavioral patterns in social science and economics is a novel and constantly emerging field. The aim of the so called 'quantum like' models is to model the decision making processes in a macroscopic setting, capturing the particular 'context' in which the decisions are taken. Several subsequent empirical findings proved that when making a decision people tend to violate the axioms of expected utility theory and Savage's Sure Thing principle, thus violating the law of total probability. A quantum probability formula was devised to describe more accurately the decision making processes. A next step in the development of QL-modeling in decision making was the application of Schroedinger equation to describe the evolution of people's mental states. A shortcoming of Schroedinger equation is its inability to capture dynamics of an open system; the brain of the decision maker can be regarded as such, actively interacting with the external environment. Recently the master equation, by which quantum physics describes the process of decoherence as the result of interaction of the mental state with the environmental 'bath', was introduced for modeling the human decision making. The external environment and memory can be referred to as a complex 'context' influencing the final decision outcomes. The master equation can be considered as a pioneering and promising apparatus for modeling the dynamics of decision making in different contexts.

  3. Evolution of quantum-like modeling in decision making processes

    NASA Astrophysics Data System (ADS)

    Khrennikova, Polina

    2012-12-01

    The application of the mathematical formalism of quantum mechanics to model behavioral patterns in social science and economics is a novel and constantly emerging field. The aim of the so called 'quantum like' models is to model the decision making processes in a macroscopic setting, capturing the particular 'context' in which the decisions are taken. Several subsequent empirical findings proved that when making a decision people tend to violate the axioms of expected utility theory and Savage's Sure Thing principle, thus violating the law of total probability. A quantum probability formula was devised to describe more accurately the decision making processes. A next step in the development of QL-modeling in decision making was the application of Schrödinger equation to describe the evolution of people's mental states. A shortcoming of Schrödinger equation is its inability to capture dynamics of an open system; the brain of the decision maker can be regarded as such, actively interacting with the external environment. Recently the master equation, by which quantum physics describes the process of decoherence as the result of interaction of the mental state with the environmental 'bath', was introduced for modeling the human decision making. The external environment and memory can be referred to as a complex 'context' influencing the final decision outcomes. The master equation can be considered as a pioneering and promising apparatus for modeling the dynamics of decision making in different contexts.

  4. Combined rate equation and Monte Carlo studies of electron transport in a GaAs/Al0.45Ga0.55As quantum-cascade laser

    NASA Astrophysics Data System (ADS)

    Borowik, Piotr; Thobel, Jean-Luc; Adamowicz, Leszek

    2012-11-01

    Comparison of the Monte Carlo and rate equation methods as applied to the study of electron transport in a mid-infrared quantum cascade laser structure initially proposed by Page et al (2001 Appl. Phys. Lett. 78 3529) is presented for a range of realistic injector doping levels. An analysis of the difference between these two methods is given. It is suggested that justified approximations of the rate equation method, originated by imposing Fermi-Dirac statistics and the same electron effective temperature for each of the energy sub-bands, can be interpreted as partial inclusion of electron-electron interactions. Results of the rate equation method may be used as good initial conditions for a more precise Monte Carlo simulation. An algorithm combining rate equation and Monte Carlo simulations is examined. A reasonable agreement between the introduced method and a fully self-consistent resolution of Monte Carlo and Schrödinger coupled with Poisson equations is demonstrated. The computation time may be reduced when the combined algorithm is used.

  5. Analysis of low efficiency droop of semipolar InGaN quantum well light-emitting diodes by modified rate equation with weak phase-space filling effect

    NASA Astrophysics Data System (ADS)

    Fu, Houqiang; Lu, Zhijian; Zhao, Yuji

    2016-06-01

    We study the low efficiency droop characteristics of semipolar InGaN light-emitting diodes (LEDs) using modified rate equation incoporating the phase-space filling (PSF) effect where the results on c-plane LEDs are also obtained and compared. Internal quantum efficiency (IQE) of LEDs was simulated using a modified ABC model with different PSF filling (n0), Shockley-Read-Hall (A), radiative (B), Auger (C) coefficients and different active layer thickness (d), where the PSF effect showed a strong impact on the simulated LED efficiency results. A weaker PSF effect was found for low-droop semipolar LEDs possibly due to small quantum confined Stark effect, short carrier lifetime, and small average carrier density. A very good agreement between experimental data and the theoretical modeling was obtained for low-droop semipolar LEDs with weak PSF effect. These results suggest the low droop performance may be explained by different mechanisms for semipolar LEDs.

  6. BOOK REVIEW Quantum Measurement and Control Quantum Measurement and Control

    NASA Astrophysics Data System (ADS)

    Kiefer, Claus

    2010-12-01

    In the last two decades there has been an enormous progress in the experimental investigation of single quantum systems. This progress covers fields such as quantum optics, quantum computation, quantum cryptography, and quantum metrology, which are sometimes summarized as `quantum technologies'. A key issue there is entanglement, which can be considered as the characteristic feature of quantum theory. As disparate as these various fields maybe, they all have to deal with a quantum mechanical treatment of the measurement process and, in particular, the control process. Quantum control is, according to the authors, `control for which the design requires knowledge of quantum mechanics'. Quantum control situations in which measurements occur at important steps are called feedback (or feedforward) control of quantum systems and play a central role here. This book presents a comprehensive and accessible treatment of the theoretical tools that are needed to cope with these situations. It also provides the reader with the necessary background information about the experimental developments. The authors are both experts in this field to which they have made significant contributions. After an introduction to quantum measurement theory and a chapter on quantum parameter estimation, the central topic of open quantum systems is treated at some length. This chapter includes a derivation of master equations, the discussion of the Lindblad form, and decoherence - the irreversible emergence of classical properties through interaction with the environment. A separate chapter is devoted to the description of open systems by the method of quantum trajectories. Two chapters then deal with the central topic of quantum feedback control, while the last chapter gives a concise introduction to one of the central applications - quantum information. All sections contain a bunch of exercises which serve as a useful tool in learning the material. Especially helpful are also various separate

  7. Simple rate equation model for hypothetical doubly stimulated emission of both photons and phonons in quantum-well lasers

    SciTech Connect

    Kroemer, H.

    1981-06-15

    The dissipation processes by which electrons and holes lose energy after being trapped in quantum wells might, in a sufficiently heavily pumped quantum well laser, lead to the buildup of such a high phonon population that phonon-assisted laser action by doubly stimulated emission of photons and phonons acquires a higher gain than unassisted laser action. The resulting mode switching exhibits a pronounced hysteresis with pump rate, which should be a characteristic identifying feature of phonon-assisted laser action.

  8. Phase dependent loading of Bloch bands and quantum simulation of relativistic wave equation predictions with ultracold atoms in variably shaped optical lattice potentials

    NASA Astrophysics Data System (ADS)

    Grossert, Christopher; Leder, Martin; Weitz, Martin

    2016-10-01

    The dispersion relation of ultracold atoms in variably shaped optical lattices can be tuned to resemble that of a relativistic particle, i.e. be linear instead of the usual nonrelativistic quadratic dispersion relation of a free atom. Cold atoms in such a lattice can be used to carry out quantum simulations of relativistic wave equation predictions. We begin this article by describing a Raman technique that allows to selectively load atoms into a desired Bloch band of the lattice near a band crossing. Subsequently, we review two recent experiments with quasirelativistic rubidium atoms in a bichromatic lattice, demonstrating the analogues of Klein tunnelling and Veselago lensing with ultracold atoms, respectively.

  9. Quantum discord of the two-atom system in non-Markovian environments

    NASA Astrophysics Data System (ADS)

    Zou, Hong-Mei; Fang, Mao-Fa; Guo, You-Neng; Yang, Bai-Yuan

    2015-03-01

    The quantum discord of the two-atom system, which is in two independent Lorentzian reservoirs and in two independent Ohmic reservoirs with the Lorentz-Drude cutoff function, respectively, and the reservoirs are at zero temperature, is studied by applying the time-convolutionless master-equation method. We find that the quantum discord of the two-atom system is dependent on the characteristics of non-Markovian environments. The results show that the quantum discord can be effectively protected not only in Lorentzian reservoirs, but also in ohmic reservoirs with the Lorentz-Drude cutoff function. Finally, the physical interpretations for these results are given via the correlation function.

  10. Quantum Fisher information flow and non-Markovian processes of open systems

    SciTech Connect

    Lu Xiaoming; Wang Xiaoguang; Sun, C. P.

    2010-10-15

    We establish an information-theoretic approach for quantitatively characterizing the non-Markovianity of open quantum processes. Here, the quantum Fisher information (QFI) flow provides a measure to statistically distinguish Markovian and non-Markovian processes. A basic relation between the QFI flow and non-Markovianity is unveiled for quantum dynamics of open systems. For a class of time-local master equations, the exactly analytic solution shows that for each fixed time the QFI flow is decomposed into additive subflows according to different dissipative channels.

  11. Equations of state and stability of MgSiO3 perovskite and post-perovskite phases from quantum Monte Carlo simulations

    DOE PAGESBeta

    Lin, Yangzheng; Cohen, Ronald E.; Stackhouse, Stephen; Driver, Kevin P.; Militzer, Burkhard; Shulenburger, Luke; Kim, Jeongnim

    2014-11-10

    In this study, we have performed quantum Monte Carlo (QMC) simulations and density functional theory calculations to study the equations of state of MgSiO3 perovskite (Pv, bridgmanite) and post-perovskite (PPv) up to the pressure and temperature conditions of the base of Earth's lower mantle. The ground-state energies were derived using QMC simulations and the temperature-dependent Helmholtz free energies were calculated within the quasiharmonic approximation and density functional perturbation theory. The equations of state for both phases of MgSiO3 agree well with experiments, and better than those from generalized gradient approximation calculations. The Pv-PPv phase boundary calculated from our QMC equationsmore » of state is also consistent with experiments, and better than previous local density approximation calculations. Lastly, we discuss the implications for double crossing of the Pv-PPv boundary in the Earth.« less

  12. Surface enhanced quantum control of a two-level system

    NASA Astrophysics Data System (ADS)

    Rangan, Chitra; Mirzaee, Somayeh M. A.

    2012-06-01

    We demonstrate the enhanced purification of the quantum state of a two-level system subject to a near-resonant driving field when in proximity to a gold nanoparticle. The quantum dynamics of the driven two-level system in the presence of decay is modelled by the Lindblad Master equation. The electrodynamics of the gold nanoparticle illuminated by the driving field and the field radiated by the atomic dipole is solved using a finite-difference time-domain method. We discover that the presence of a proximate gold nanoparticle enhances the purity of a driven two-level system even at short times.

  13. Quantum turing machine and brain model represented by Fock space

    NASA Astrophysics Data System (ADS)

    Iriyama, Satoshi; Ohya, Masanori

    2016-05-01

    The adaptive dynamics is known as a new mathematics to treat with a complex phenomena, for example, chaos, quantum algorithm and psychological phenomena. In this paper, we briefly review the notion of the adaptive dynamics, and explain the definition of the generalized Turing machine (GTM) and recognition process represented by the Fock space. Moreover, we show that there exists the quantum channel which is described by the GKSL master equation to achieve the Chaos Amplifier used in [M. Ohya and I. V. Volovich, J. Opt. B 5(6) (2003) 639., M. Ohya and I. V. Volovich, Rep. Math. Phys. 52(1) (2003) 25.

  14. The master science teacher

    NASA Astrophysics Data System (ADS)

    Toh, Kok-Aun; Tsoi, Mun-Fie

    2008-11-01

    The dire need of some schools to boost the academic performance of their students inevitably rests with their ability to attract highly qualified teachers. As such, the UK has put in place the Advanced Skills Teacher (AST) scheme, while the US has set the ball rolling in laying down standards for the certification of the master science teacher, to distil the best teachers from this pool of highly qualified science teachers. This article examines some of the practices in the teaching-learning process one would associate with those of master science teachers. It argues for the master science teacher to have a well-developed pedagogical content knowledge rather than be an expert in content knowledge. It argues for the master science teacher to be someone who has moved 'from personal comprehension to preparing for the comprehension of others' (Shulman 1987 Harv. Educ. Rev. 75 1-22).

  15. Acronym master list

    SciTech Connect

    1995-06-01

    This document is a master list of acronyms and other abbreviations that are used by or could be useful to, the personnel at Los Alamos National Laboratory. Many specialized and well-known abbreviations are not included in this list.

  16. Natural approach to quantum dissipation

    NASA Astrophysics Data System (ADS)

    Taj, David; Öttinger, Hans Christian

    2015-12-01

    The dissipative dynamics of a quantum system weakly coupled to one or several reservoirs is usually described in terms of a Lindblad generator. The popularity of this approach is certainly due to the linear character of the latter. However, while such linearity finds justification from an underlying Hamiltonian evolution in some scaling limit, it does not rely on solid physical motivations at small but finite values of the coupling constants, where the generator is typically used for applications. The Markovian quantum master equations we propose are instead supported by very natural thermodynamic arguments. They themselves arise from Markovian master equations for the system and the environment which preserve factorized states and mean energy and generate entropy at a non-negative rate. The dissipative structure is driven by an entropic map, called modular, which introduces nonlinearity. The generated modular dynamical semigroup (MDS) guarantees for the positivity of the time evolved state the correct steady state properties, the positivity of the entropy production, and a positive Onsager matrix with symmetry relations arising from Green-Kubo formulas. We show that the celebrated Davies Lindblad generator, obtained through the Born and the secular approximations, generates a MDS. In doing so we also provide a nonlinear MDS which is supported by a weak coupling argument and is free from the limitations of the Davies generator.

  17. Part i: Lie-Backlund Theory and Linearization of Differential Equations. Part II: Monte Carlo Simulations of 1-D Quantum Spin Models.

    NASA Astrophysics Data System (ADS)

    Cullen, John J.

    Part I begins with an account of groups of Lie -Back-lund (L-B) tangent transformations; it is then shown that L-B symmetry operators depending on integrals (nonlocal variables), such as discussed by Konopelchenko and Mokhnachev (1979), are related by change of variables to the L-B operators which involve no more than derivatives. A general method is set down for transforming a given L-B operator into a new one, by any invertible transformation depending on (. . ., D(,x)('-1) u, u, u(,x), . . .). It is shown that once a given differential equation admits a L-B operator, there is in general a very large number of related ("secondary") equations which admit the same operator. The L-B Theory involving nonlocal variables is used to characterize group theoretically the linearization both of the Burgers equation, u(,t) + uu(,x) - u(,xx) = 0, and of the o.d.e. u(,xx) + (omega)('2)(x)u + Ku('-3) = 0. Secondary equations are found to play an important role in understanding the group theoretical background to the linearization of differential equations. Part II deals with Monte Carlo simulations of the l-d quantum Heisenberg and XY-models, using an approach suggested by Suzuki (1976). The simulation is actually carried out on a 2-d, m x N, Isinglike system, equivalent to the original N-spin quantum system when m (--->) (INFIN). The results for m (LESSTHEQ) 10 and kT/(VBAR)J(VBAR) (GREATERTHEQ) .0125 are good enough to show that the method is generally applicable to quantum spin models; however some difficulties caused by singular bonding in the classical lattice (Wiesler 1982) and by the generation of unwanted states have to be taken into account in practice. The finite-size scaling method of Fisher and Ferdinard is adapted for use near T = 0 in the ferromagnetic Heisenberg model; applied to the simulation data it shows that the low temperature susceptibiltiy behaves at T('-(gamma)), where (gamma) = 1.32 (+OR-) 10%. Also, simple and potentially useful finite-size scaling

  18. IDC Integrated Master Plan.

    SciTech Connect

    Clifford, David J.; Harris, James M.

    2014-12-01

    This is the IDC Re-Engineering Phase 2 project Integrated Master Plan (IMP). The IMP presents the major accomplishments planned over time to re-engineer the IDC system. The IMP and the associate Integrated Master Schedule (IMS) are used for planning, scheduling, executing, and tracking the project technical work efforts. REVISIONS Version Date Author/Team Revision Description Authorized by V1.0 12/2014 IDC Re- engineering Project Team Initial delivery M. Harris

  19. Three-terminal quantum-dot refrigerators

    NASA Astrophysics Data System (ADS)

    Zhang, Yanchao; Lin, Guoxing; Chen, Jincan

    2015-05-01

    Based on two capacitively coupled quantum dots in the Coulomb-blockade regime, a model of three-terminal quantum-dot refrigerators is proposed. With the help of the master equation, the transport properties of steady-state charge current and energy flow between two quantum dots and thermal reservoirs are revealed. It is expounded that such a structure can be used to construct a refrigerator by controlling the voltage bias and temperature ratio. The thermodynamic performance characteristics of the refrigerator are analyzed, including the cooling power, coefficient of performance (COP), maximum cooling power, and maximum COP. Moreover, the optimal regions of main performance parameters are determined. The influence of dissipative tunnel processes on the optimal performance is discussed in detail. Finally, the performance characteristics of the refrigerators operated in two different cases are compared.

  20. Equation of state of a dense plasma by orbital-free and quantum molecular dynamics: Examination of two isothermal-isobaric mixing rules

    NASA Astrophysics Data System (ADS)

    Danel, J.-F.; Kazandjian, L.

    2015-01-01

    We test two isothermal-isobaric mixing rules, respectively based on excess-pressure and total-pressure equilibration, applied to the equation of state of a dense plasma. While the equation of state is generally known for pure species, that of arbitrary mixtures is not available so that the validation of accurate mixing rules, that implies resorting to first-principles simulations, is very useful. Here we consider the case of a plastic with composition C2H3 and we implement two complementary ab initio approaches adapted to the dense plasma domain: quantum molecular dynamics, limited to low temperature by its computational cost, and orbital-free molecular dynamics, that can be implemented at high temperature. The temperature and density range considered is 1-10 eV and 0.6-10 g/cm 3 for quantum molecular dynamics, and 5-1000 eV and 1-10 g/cm 3 for orbital-free molecular dynamics. Simulations for the full C2H3 mixture are the benchmark against which to assess the mixing rules, and both pressure and internal energy are compared. We find that the mixing rule based on excess-pressure equilibration is overall more accurate than that based on total-pressure equilibration; except for quantum molecular dynamics and a thermodynamic domain characterized by very low or negative excess pressures, it gives pressures which are generally within statistical error or within 1% of the exact ones. Besides, its superiority is amplified in the calculation of a principal Hugoniot.

  1. Non-Markovian correlation functions for open quantum systems

    NASA Astrophysics Data System (ADS)

    Jin, Jinshuang; Karlewski, Christian; Marthaler, Michael

    2016-08-01

    Beyond the conventional quantum regression theorem, a general formula for non-Markovian correlation functions of arbitrary system operators both in the time- and frequency-domain is given. We approach the problem by transforming the conventional time-non-local master equation into dispersed time-local equations-of-motion. The validity of our approximations is discussed and we find that the non-Markovian terms have to be included for short times. While calculations of the density matrix at short times suffer from the initial value problem, a correlation function has a well defined initial state. The resulting formula for the non-Markovian correlation function has a simple structure and is as convenient in its application as the conventional quantum regression theorem for the Markovian case. For illustrations, we apply our method to investigate the spectrum of the current fluctuations of interacting quantum dots contacted with two electrodes. The corresponding non-Markovian characteristics are demonstrated.

  2. Non-Markovian quantum Brownian motion of a harmonic oscillator

    SciTech Connect

    Tang, J.

    1994-02-01

    We apply the density-matrix method to the study of quantum Brownian motion of a harmonic oscillator coupled to a heat bath, a system investigated previously by Caldeira and Leggett using a different method. Unlike the earlier work, in our derivation of the master equation the non-Markovian terms are maintained. Although the same model of interaction is used, discrepancy is found between their results and our equation in the Markovian limit. We also point out that the particular interaction model used by both works cannot lead to the phenomenological generalized Langevin theory of Kubo.

  3. The Masters Athlete

    PubMed Central

    Tayrose, Gregory A.; Beutel, Bryan G.; Cardone, Dennis A.; Sherman, Orrin H.

    2015-01-01

    Context: With the ever-increasing number of masters athletes, it is necessary to understand how to best provide medical support to this expanding population using a multidisciplinary approach. Evidence Acquisition: Relevant articles published between 2000 and 2013 using the search terms masters athlete and aging and exercise were identified using MEDLINE. Study Design: Clinical review. Level of Evidence: Level 3. Results: Preparticipation screening should assess a variety of medical comorbidities, with emphasis on cardiovascular health in high-risk patients. The masters athlete should partake in moderate aerobic exercise and also incorporate resistance and flexibility training. A basic understanding of physiology and age-related changes in muscle composition and declines in performance are prerequisites for providing appropriate care. Osteoarthritis and joint arthroplasty are not contraindications to exercise, and analgesia has an appropriate role in the setting of acute or chronic injuries. Masters athletes should follow regular training regimens to maximize their potential while minimizing their likelihood of injuries. Conclusion: Overall, masters athletes represent a unique population and should be cared for utilizing a multidisciplinary approach. This care should be implemented not only during competitions but also between events when training and injury are more likely to occur. Strength of Recommendation Taxonomy (SORT): B. PMID:26131307

  4. Inner Products of Energy Eigenstates for a 1-D Quantum Barrier

    NASA Astrophysics Data System (ADS)

    Julve, J.; Turrini, S.; de Urríes, F. J.

    2013-11-01

    The features of the standard inner products between all the types of real and complex-energy solutions of the Schrödinger equation for 1-dimensional cut-off quantum potentials are worked out using a Gaussian regularization. A general Master Solution is introduced which describes any of the above solutions as particular cases. From it, a Master Inner Product is obtained which yields all the particular products. We show that the Outgoing and the Incoming Boundary Conditions fully determine the location of the momenta respectively in the lower and upper half complex plane even for purely imaginary momenta (anti-bound and bound solutions).

  5. Hydrodynamic simulations of relativistic heavy-ion collisions with different lattice quantum chromodynamics calculations of the equation of state

    NASA Astrophysics Data System (ADS)

    Moreland, J. Scott; Soltz, Ron A.

    2016-04-01

    Hydrodynamic calculations of ultrarelativistic heavy-ion collisions are performed using the iebe-vishnu 2+1-dimensional code with fluctuating initial conditions and three different parametrizations of the lattice QCD equations of state: continuum extrapolations for stout and HISQ/tree actions, as well as the s95p-v1 parametrization based upon calculations using the p4 action. All parametrizations are matched to a hadron resonance gas equation of state at T =155 MeV, at which point the calculations are continued using the urqmd hadronic cascade. Simulations of √{sN N}=200 GeV Au+Au collisions in three centrality classes are used to quantify anisotropic flow developed in the hydrodynamic phase of the collision as well as particle spectra and pion Hanbury-Brown-Twiss (HBT) radii after hadronic rescattering, which are compared with experimental data. Experimental observables for the stout and HISQ/tree equations of state are observed to differ by less than a few percent for all observables, while the s95p-v1 equation of state generates spectra and flow coefficients which differ by ˜10 -20 % . Calculations in which the HISQ/tree equation of state is sampled from the published error distribution are also observed to differ by less than a few percent.

  6. A Nanosize Quantum-Dot Photoelectric Refrigerator

    NASA Astrophysics Data System (ADS)

    Li, Cong; Zhang, Yan-Chao; He, Ji-Zhou

    2013-10-01

    We investigate the thermodynamic performance of a nanosized photoelectric refrigerator consisting of two single energy levels embedded between two reservoirs at different temperatures. Based on the quantum master equation, expressions for the cooling power and coefficient of performance (COP) of the refrigerator are derived. The characteristic curves between the cooling power and COP are plotted. Moreover, the optimal performance parameters are analyzed by the numerical calculation and graphic method. The influence of the nonradiative processes on the performance characteristics and optimal performance parameters are discussed in detail.

  7. Continuous quantum measurement in spin environments

    NASA Astrophysics Data System (ADS)

    Xie, Dong; Wang, An Min

    2015-08-01

    We derive a stochastic master equation (SME) which describes the decoherence dynamics of a system in spin environments conditioned on the measurement record. Markovian and non-Markovian nature of environment can be revealed by a spectroscopy method based on weak continuous quantum measurement. On account of that correlated environments can lead to a non-local open system which exhibits strong non-Markovian effects although the local dynamics are Markovian, the spectroscopy method can be used to demonstrate that there is correlation between two environments.

  8. Quantum transport equation for systems with rough surfaces and its application to ultracold neutrons in a quantizing gravity field

    SciTech Connect

    Escobar, M.; Meyerovich, A. E.

    2014-12-15

    We discuss transport of particles along random rough surfaces in quantum size effect conditions. As an intriguing application, we analyze gravitationally quantized ultracold neutrons in rough waveguides in conjunction with GRANIT experiments (ILL, Grenoble). We present a theoretical description of these experiments in the biased diffusion approximation for neutron mirrors with both one- and two-dimensional (1D and 2D) roughness. All system parameters collapse into a single constant which determines the depletion times for the gravitational quantum states and the exit neutron count. This constant is determined by a complicated integral of the correlation function (CF) of surface roughness. The reliable identification of this CF is always hindered by the presence of long fluctuation-driven correlation tails in finite-size samples. We report numerical experiments relevant for the identification of roughness of a new GRANIT waveguide and make predictions for ongoing experiments. We also propose a radically new design for the rough waveguide.

  9. Quantum state transfer in optomechanical arrays

    NASA Astrophysics Data System (ADS)

    de Moraes Neto, G. D.; Andrade, F. M.; Montenegro, V.; Bose, S.

    2016-06-01

    Quantum state transfer between distant nodes is at the heart of quantum processing and quantum networking. Stimulated by this, we propose a scheme where one can achieve quantum state transfer with a high fidelity between sites in a cavity quantum optomechanical network. In our lattice, each individual site is composed of a localized mechanical mode which interacts with a laser-driven cavity mode via radiation pressure, while photons hop between neighboring sites. After diagonalization of the Hamiltonian of each cell, we show that the system can be reduced to an effective Hamiltonian of two decoupled bosonic chains, and therefore we can apply the well-known results in quantum state transfer together with an additional condition on the transfer times. In fact, we show that our transfer protocol works for any arbitrary joint quantum state of a mechanical and an optical mode. Finally, in order to analyze a more realistic scenario we take into account the effects of independent thermal reservoirs for each site. By solving the standard master equation within the Born-Markov approximation, we reassure both the effective model and the feasibility of our protocol.

  10. MASTER: dwarf nova outburst

    NASA Astrophysics Data System (ADS)

    Popova, E.; Gress, O.; Lipunov, V.; Gabovich, A.; Yurkov, V.; Sergienko, Yu.; Budnev, N.; Ivanov, K.; Gorbovskoy, E.; Tiurina, N.; Balanutsa, P.; Kuznetsov, A.; Kornilov, V.

    2016-07-01

    MASTER-Amur auto-detection system ( Lipunov et al., "MASTER Global Robotic Net", Advances in Astronomy, 2010, 349171 ) discovered OT source at (RA, Dec) = 05h 00m 02.2s +74d 04m 07.4s on 2016-07-06 16:47:02.264UT with unfiltered(0.2B2+0.8R2 calibrated to USNO B1) m_OT=16.9. The OT is seen on 6 images. There is no minor planet at this place.

  11. Thick Photoresist Original Master:

    NASA Astrophysics Data System (ADS)

    Mizuno, Hirotaka; Sugihara, Okihiro; Kaino, Toshikuni; Ohe, Yuka; Okamoto, Naomichi; Hoshino, Masahito

    A simple and low-cost fabrication method of polymeric optical waveguides with large core sizes for plastic optical fibers is presented. The waveguides are fabricated by hot embossing with a rectangular ridge ultraviolet (UV)-cured epoxy resin stamper. The stamper is fabricated by replication of a rectangular groove mold that is made from silicone rubber replicated from a rectangular ridge original master made from thick photoresist (SU-8). A rectangular ridge shape of the original photoresist master of 1 mm size was realized by using a flattening process, which involves hot embossing before the exposure process and using a UV-cut filter during the exposure process.

  12. ELECTRONIC MASTER SLAVE MANIPULATOR

    DOEpatents

    Goertz, R.C.; Thompson, Wm.M.; Olsen, R.A.

    1958-08-01

    A remote control manipulator is described in which the master and slave arms are electrically connected to produce the desired motions. A response signal is provided in the master unit in order that the operator may sense a feel of the object and may not thereby exert such pressures that would ordinarily damage delicate objects. This apparatus will permit the manipulation of objects at a great distance, that may be viewed over a closed TV circuit, thereby permitting a remote operator to carry out operations in an extremely dangerous area with complete safety.

  13. Generalized Quantum Theory and Mathematical Foundations of Quantum Field Theory

    NASA Astrophysics Data System (ADS)

    Maroun, Michael Anthony

    This dissertation is divided into two main topics. The first is the generalization of quantum dynamics when the Schrodinger partial differential equation is not defined even in the weak mathematical sense because the potential function itself is a distribution in the spatial variable, the same variable that is used to define the kinetic energy operator, i.e. the Laplace operator. The procedure is an extension and broadening of the distributional calculus and offers spectral results as an alternative to the only other two known methods to date, namely a) the functional calculi; and b) non-standard analysis. Furthermore, the generalizations of quantum dynamics presented within give a resolution to the time asymmetry paradox created by multi-particle quantum mechanics due to the time evolution still being unitary. A consequence is the randomization of phases needed for the fundamental justification Pauli master equation. The second topic is foundations of the quantum theory of fields. The title is phrased as ``foundations'' to emphasize that there is no claim of uniqueness but rather a proposal is put forth, which is markedly different than that of constructive or axiomatic field theory. In particular, the space of fields is defined as a space of generalized functions with involutive symmetry maps (the CPT invariance) that affect the topology of the field space. The space of quantum fields is then endowed the Frechet property and interactions change the topology in such a way as to cause some field spaces to be incompatible with others. This is seen in the consequences of the Haag theorem. Various examples and discussions are given that elucidate a new view of the quantum theory of fields and its (lack of) mathematical structure.

  14. Efficient quantum mechanical calculation of solvation free energies based on density functional theory, numerical atomic orbitals and Poisson Boltzmann equation

    NASA Astrophysics Data System (ADS)

    Wang, Mingliang; Wong, Chung F.; Liu, Jianhong; Zhang, Peixin

    2007-07-01

    We have successfully coupled the Kohn-Sham with Poisson-Boltzmann equations to predict the solvation free energy, where the Kohn-Sham equations were solved by implementing the flexible pseudo atomic orbitals as in S IESTA package. It was found that the calculated solvation free energy is in good agreement with experimental results for small neutral molecules, and its standard error is 1.33 kcal/mol, the correlation coefficient is 0.97. Due to its high efficiency and accuracy, the proposed model can be a promising tool for computing solvation free energies in computer aided drug design in future.

  15. Non-stochastic matrix Schrödinger equation for open systems

    NASA Astrophysics Data System (ADS)

    Joubert-Doriol, Loïc; Ryabinkin, Ilya G.; Izmaylov, Artur F.

    2014-12-01

    We propose an extension of the Schrödinger equation for a quantum system interacting with environment. This extension describes dynamics of a collection of auxiliary wavefunctions organized as a matrix m, from which the system density matrix can be reconstructed as hat{ρ }= {m} {m}^dagger. We formulate a compatibility condition, which ensures that the reconstructed density satisfies a given quantum master equation for the system density. The resulting non-stochastic evolution equation preserves positive-definiteness of the system density and is applicable to both Markovian and non-Markovian system-bath treatments. Our formalism also resolves a long-standing problem of energy loss in the time-dependent variational principle applied to mixed states of closed systems.

  16. Non-stochastic matrix Schrödinger equation for open systems

    SciTech Connect

    Joubert-Doriol, Loïc; Ryabinkin, Ilya G.; Izmaylov, Artur F.

    2014-12-21

    We propose an extension of the Schrödinger equation for a quantum system interacting with environment. This extension describes dynamics of a collection of auxiliary wavefunctions organized as a matrix m, from which the system density matrix can be reconstructed as ρ{sup ^}=mm{sup †}. We formulate a compatibility condition, which ensures that the reconstructed density satisfies a given quantum master equation for the system density. The resulting non-stochastic evolution equation preserves positive-definiteness of the system density and is applicable to both Markovian and non-Markovian system-bath treatments. Our formalism also resolves a long-standing problem of energy loss in the time-dependent variational principle applied to mixed states of closed systems.

  17. Problems with the Newton-Schrödinger equations

    NASA Astrophysics Data System (ADS)

    Anastopoulos, C.; Hu, B. L.

    2014-08-01

    We examine the origin of the Newton-Schrödinger equations (NSEs) that play an important role in alternative quantum theories (AQT), macroscopic quantum mechanics and gravity-induced decoherence. We show that NSEs for individual particles do not follow from general relativity (GR) plus quantum field theory (QFT). Contrary to what is commonly assumed, the NSEs are not the weak-field (WF), non-relativistic (NR) limit of the semi-classical Einstein equation (SCE) (this nomenclature is preferred over the ‘Moller-Rosenfeld equation’) based on GR+QFT. The wave-function in the NSEs makes sense only as that for a mean field describing a system of N particles as N\\to \\infty , not that of a single or finite many particles. From GR+QFT the gravitational self-interaction leads to mass renormalization, not to a non-linear term in the evolution equations of some AQTs. The WF-NR limit of the gravitational interaction in GR+QFT involves no dynamics. To see the contrast, we give a derivation of the equation (i) governing the many-body wave function from GR+QFT and (ii) for the non-relativistic limit of quantum electrodynamics. They have the same structure, being linear, and very different from NSEs. Adding to this our earlier consideration that for gravitational decoherence the master equations based on GR+QFT lead to decoherence in the energy basis and not in the position basis, despite some AQTs desiring it for the ‘collapse of the wave function’, we conclude that the origins and consequences of NSEs are very different, and should be clearly demarcated from those of the SCE equation, the only legitimate representative of semiclassical gravity, based on GR+QFT.

  18. Master Watershed Stewards.

    ERIC Educational Resources Information Center

    Comer, Gary L.

    The Master Watershed Stewards (MWS) Program is a pilot project (developed through the cooperation of the Ohio State University Extension Logan and Hardin County Offices and the Indian Lake Watershed Project) offering the opportunity for communities to get involved at the local level to protect their water quality. The program grew out of the…

  19. William Brickman, Master Teacher

    ERIC Educational Resources Information Center

    Swing, Elizabeth Sherman

    2010-01-01

    In this article, the author shares her encounter and relationship with William Brickman as her master teacher. William Brickman was her professor, her dissertation advisor, her mentor, and her friend. Her pursuit of a Ph.D. in late middle age may have seemed strange to friends, family, and some of her professors, but not to Brickman. She enrolled…

  20. The "Clinical" Masters Degree.

    ERIC Educational Resources Information Center

    Perlman, Baron; Lane, Robert

    1981-01-01

    Discusses issues surrounding the clinical master's degree: the belief that the only true psychologist is a PhD, public confusion between doctoral and subdoctoral psychologists, training guidelines, role responsibility, employment, licensing and competency, accreditation, and supervision. Suggests an APA sponsored conference to discuss and resolve…

  1. The Change Masters.

    ERIC Educational Resources Information Center

    Kanter, Rosabeth Moss

    1984-01-01

    The change masters are identified as corporate managers who have the resources and the vision to effect an economic renaissance in the United States. Strategies for change should emphasize horizontal as well as vertical communication, and should reward enterprise and innovation at all levels. (JB)

  2. The Master Science Teacher

    ERIC Educational Resources Information Center

    Toh, Kok-Aun; Tsoi, Mun-Fie

    2008-01-01

    The dire need of some schools to boost the academic performance of their students inevitably rests with their ability to attract highly qualified teachers. As such, the UK has put in place the Advanced Skills Teacher (AST) scheme, while the US has set the ball rolling in laying down standards for the certification of the master science teacher, to…

  3. The Master Plan Revisited.

    ERIC Educational Resources Information Center

    Mulrooney, Virginia F.

    The State of California, as it seeks to revise the Master Plan for Higher Education, is grappling with circumstances similar to those underpinning the revision of the United States' original Articles of Confederation. The delegates to the 1787 Constitutional Convention had to identify the task before them; determine how the country would be…

  4. Sketchbook & Mastering Technical Skills

    ERIC Educational Resources Information Center

    Lappe, Steve

    2004-01-01

    A student sketchbook is not a new idea. However, the appropriate application and assessment capabilities of the sketchbook are often overlooked. Historically, artists were trained via copying the works of master painters and draftsmen. In the same tradition, the author has infused the art curriculum with sketchbook copying exercises to improve…

  5. Soils. Transparency Masters.

    ERIC Educational Resources Information Center

    Clemson Univ., SC. Vocational Education Media Center.

    This document is a collection of 43 overhead transparency masters to be used as teaching aids in a course of study involving soils such as geology, agronomy, hydrology, earth science, or land use study. Some transparencies are in color. Selected titles of transparencies may give the reader a better understanding of the graphic content. Titles are:…

  6. Comment on "Surface electromagnetic wave equations in a warm magnetized quantum plasma" [Phys. Plasmas 21, 072114 (2014)

    NASA Astrophysics Data System (ADS)

    Moradi, Afshin

    2016-07-01

    In a recent article [C. Li et al., Phys. Plasmas 21, 072114 (2014)], Li et al. studied the propagation of surface waves on a magnetized quantum plasma half-space in the Voigt configuration (in this case, the magnetic field is parallel to the surface but is perpendicular to the direction of propagation). Here, we present a fresh look at the problem and obtain a new form of dispersion relation of surface waves of the system. We find that our new dispersion relation does not agree with the result obtained by Li et al.

  7. Conditional and unconditional Gaussian quantum dynamics

    NASA Astrophysics Data System (ADS)

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

    2016-07-01

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

  8. Quantum Brownian motion with inhomogeneous damping and diffusion

    NASA Astrophysics Data System (ADS)

    Massignan, Pietro; Lampo, Aniello; Wehr, Jan; Lewenstein, Maciej

    2015-03-01

    We analyze the microscopic model of quantum Brownian motion, describing a Brownian particle interacting with a bosonic bath through a coupling which is linear in the creation and annihilation operators of the bath, but may be a nonlinear function of the position of the particle. Physically, this corresponds to a configuration in which damping and diffusion are spatially inhomogeneous. We derive systematically the quantum master equation for the Brownian particle in the Born-Markov approximation and we discuss the appearance of additional terms, for various polynomials forms of the coupling. We discuss the cases of linear and quadratic coupling in great detail and we derive, using Wigner function techniques, the stationary solutions of the master equation for a Brownian particle in a harmonic trapping potential. We predict quite generally Gaussian stationary states, and we compute the aspect ratio and the spread of the distributions. In particular, we find that these solutions may be squeezed (superlocalized) with respect to the position of the Brownian particle. We analyze various restrictions to the validity of our theory posed by non-Markovian effects and by the Heisenberg principle. We further study the dynamical stability of the system, by applying a Gaussian approximation to the time-dependent Wigner function, and we compute the decoherence rates of coherent quantum superpositions in position space. Finally, we propose a possible experimental realization of the physics discussed here, by considering an impurity particle embedded in a degenerate quantum gas.

  9. Efficient self-consistent Schrödinger-Poisson-rate equation iteration method for the modeling of strained quantum cascade lasers

    NASA Astrophysics Data System (ADS)

    Li, Jian; Ma, Xunpeng; Wei, Xin; Jiang, Yu; Fu, Dong; Wu, Haoyue; Song, Guofeng; Chen, Lianghui

    2016-05-01

    We present an efficient method for the calculation of the transmission characteristic of quantum cascade lasers (QCLs). A fully Schrödinger-Poisson-rate equation iteration with strained term is presented in our calculation. The two-band strained term of the Schrödinger equation is derived from the eight-band Hamiltonian. The equivalent strain energy that affects the effective mass and raises the energy level is introduced to include the biaxial strain into the conduction band profile. We simplified the model of the electron-electron scattering process and improved the calculation efficiency by about two orders of magnitude. The thermobackfilling effect is optimized by replacing the lattice temperature with the electron temperature. The quasi-subband-Fermi level is used to calculate the electron density of laser subbands. Compared with the experiment results, our method gives reasonable threshold current (depends on the assumption of waveguide loss and scattering processes) and more accurate wavelength, making the method efficient and practical for QCL simulations.

  10. Nonlinear thermoelectric response due to energy-dependent transport properties of a quantum dot

    NASA Astrophysics Data System (ADS)

    Svilans, Artis; Burke, Adam M.; Svensson, Sofia Fahlvik; Leijnse, Martin; Linke, Heiner

    2016-08-01

    Quantum dots are useful model systems for studying quantum thermoelectric behavior because of their highly energy-dependent electron transport properties, which are tunable by electrostatic gating. As a result of this strong energy dependence, the thermoelectric response of quantum dots is expected to be nonlinear with respect to an applied thermal bias. However, until now this effect has been challenging to observe because, first, it is experimentally difficult to apply a sufficiently large thermal bias at the nanoscale and, second, it is difficult to distinguish thermal bias effects from purely temperature-dependent effects due to overall heating of a device. Here we take advantage of a novel thermal biasing technique and demonstrate a nonlinear thermoelectric response in a quantum dot which is defined in a heterostructured semiconductor nanowire. We also show that a theoretical model based on the Master equations fully explains the observed nonlinear thermoelectric response given the energy-dependent transport properties of the quantum dot.

  11. Master Study: Ceramics

    ERIC Educational Resources Information Center

    Clark, Kelly

    2004-01-01

    In painting and drawing classes, it is typical to ask students to work directly from a master. It is one way to study composition techniques, and to become familiar with classical style firsthand. In museums, easels are set up as artists work, not in an attempt to copy or plagiarize, but in an attempt to be part of history by participating in it.…

  12. Cavity QED Deutsch quantum computer

    NASA Astrophysics Data System (ADS)

    Hollenberg, Lloyd C. L.; Salgueiro, A. N.; Nemes, M. C.

    2001-10-01

    The two-atom correlation scheme originally proposed by Davidovich, Brune, Raimond, and Haroche for measuring the decoherence of a mesoscopic superposition of coherent states of a QED cavity field is shown to be equivalent to a quantum computer solving Deutsch's problem. Using the existing analysis of decoherence in the Master equation formalism, and other important losses in this system, the final probability for obtaining the correct result for the computation is found in terms of the time period between atom traversals, the number of photons in the cavity, and the precision of the atomic velocity. The error due to decoherence in this system amounts to a phase error, and in the Master equation approach is a linear effect at small time scales. By explicitly considering the dynamics of the decoherence process when the system is coupled to a bath of oscillators with finite mode cutoff the error due to decoherence is found to decrease significantly and becomes a quadratic effect at short-time scales.

  13. Integral Equation Theory of Molecular Solvation Coupled with Quantum Mechanical/Molecular Mechanics Method in NWChem Package

    SciTech Connect

    Chuev, Gennady N.; Valiev, Marat; Fedotova, Marina V.

    2012-04-10

    We have developed a hybrid approach based on a combination of integral equation theory of molecular liquids and QM/MM methodology in NorthWest computational Chemistry (NWChem) software package. We have split the evaluations into conse- quent QM/MM and statistical mechanics calculations based on the one-dimensional reference interaction site model, which allows us to reduce signicantly the time of computation. The method complements QM/MM capabilities existing in the NWChem package. The accuracy of the presented method was tested through com- putation of water structure around several organic solutes and their hydration free energies. We have also evaluated the solvent effect on the conformational equilibria. The applicability and limitations of the developed approach are discussed.

  14. Geometric phases and quantum correlations dynamics in spin-boson model

    SciTech Connect

    Wu, Wei; Xu, Jing-Bo

    2014-01-28

    We explore the dynamics of spin-boson model for the Ohmic bath by employing the master equation approach and obtain an explicit expression of reduced density matrix. We also calculate the geometric phases of the spin-boson model by making use of the analytical results and discuss how the dissipative bosonic environment affects geometric phases. Furthermore, we investigate the dynamics of quantum discord and entanglement of two qubits each locally interacting with its own independent bosonic environments. It is found that the decay properties of quantum discord and entanglement are sensitive to the choice of initial state's parameter and coupling strength between system and bath.

  15. Heat transport through lattices of quantum harmonic oscillators in arbitrary dimensions.

    PubMed

    Asadian, A; Manzano, D; Tiersch, M; Briegel, H J

    2013-01-01

    In d-dimensional lattices of coupled quantum harmonic oscillators, we analyze the heat current caused by two thermal baths of different temperatures, which are coupled to opposite ends of the lattice, with a focus on the validity of Fourier's law of heat conduction. We provide analytical solutions of the heat current through the quantum system in the nonequilibrium steady state using the rotating-wave approximation and bath interactions described by a master equation of Lindblad form. The influence of local dephasing in the transition of ballistic to diffusive transport is investigated.

  16. Fluctuation theorem for a double quantum dot coupled to a point-contact electrometer

    SciTech Connect

    Golubev, D.; Utsumi, Y.; Marthaler, M.; Schön, G.

    2013-12-04

    Motivated by recent experiments on the real-time single-electron counting through a semiconductor GaAs double quantum dot (DQD) by a nearby quantum point contact (QPC), we develop the full-counting statistics of coupled DQD and QPC system. By utilizing the time-scale separation between the dynamics of DQD and QPC, we derive the modified master equation with tunneling rates depending on the counting fields, which fulfill the detailed fluctuation theorem. Furthermore, we derive universal relations between the non-linear corrections to the current and noise, which can be verified in experiments.

  17. Quantum dots as active material for quantum cascade lasers: comparison to quantum wells

    NASA Astrophysics Data System (ADS)

    Michael, Stephan; Chow, Weng W.; Schneider, Hans Christian

    2016-03-01

    We review a microscopic laser theory for quantum dots as active material for quantum cascade lasers, in which carrier collisions are treated at the level of quantum kinetic equations. The computed characteristics of such a quantum-dot active material are compared to a state-of-the-art quantum-well quantum cascade laser. We find that the current requirement to achieve a comparable gain-length product is reduced compared to that of the quantum-well quantum cascade laser.

  18. Small quantum absorption refrigerator with reversed couplings

    NASA Astrophysics Data System (ADS)

    Silva, Ralph; Skrzypczyk, Paul; Brunner, Nicolas

    2015-07-01

    Small quantum absorption refrigerators have recently attracted renewed attention. Here we present a missing design of a two-qubit fridge, the main feature of which is that one of the two machine qubits is itself maintained at a temperature colder than the cold bath. This is achieved by "reversing" the couplings to the baths compared to previous designs, where only a transition is maintained cold. We characterize the working regime and the efficiency of the fridge. We demonstrate the soundness of the model by deriving and solving a master equation. Finally, we discuss the performance of the fridge, in particular the heat current extracted from the cold bath. We show that our model performs comparably to the standard three-level quantum fridge and thus appears appealing for possible implementations of nanoscale thermal machines.

  19. Isotropy and control of dissipative quantum dynamics

    NASA Astrophysics Data System (ADS)

    Dive, Benjamin; Burgarth, Daniel; Mintert, Florian

    2016-07-01

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

  20. Quantum theory of a two-photon micromaser

    SciTech Connect

    Davidovich, L.; Raimond, J.M.; Brune, M.; Haroche, S.

    1987-10-15

    We present the quantum theory of a microscopic maser operating on a degenerate two-photon transition between levels of the same parity. We derive both a master equation and a Fokker-Planck equation for this system, and show that quantum effects may have a substantial influence on the behavior of the maser. They modify the oscillation threshold and make external triggering of this maser unnecessary, whereas, according to semiclassical theory, such a triggering is required to start up the maser oscillation. We derive the phase-diffusion properties of the field and show that the diffusion coefficient is complex in this case, its imaginary part being associated with a frequency shift of the field inside the cavity. We show that, in steady state, the photon-number statistics is sub-Poissonian for a wide range of pumping rates.