Sample records for quantum boltzmann equation

  1. Equivalence of quantum Boltzmann equation and Kubo formula for dc conductivity

    DOE Office of Scientific and Technical Information (OSTI.GOV)

    Su, Z.B.; Chen, L.Y.

    1990-02-01

    This paper presents a derivation of the quantum Boltzmann equation for linear dc transport with a correction term to Mahan-Hansch's equations and derive a formal solution to it. Based on this formal solution, the authors find the electric conductivity can be expressed as the retarded current-current correlation. Therefore, the authors explicitly demonstrate the equivalence of the two most important theoretical methods: quantum Boltzmann equation and Kubo formula.

  2. Properties of the Boltzmann equation in the classical approximation

    DOE PAGES

    Epelbaum, Thomas; Gelis, François; Tanji, Naoto; ...

    2014-12-30

    We examine the Boltzmann equation with elastic point-like scalar interactions in two different versions of the the classical approximation. Although solving numerically the Boltzmann equation with the unapproximated collision term poses no problem, this allows one to study the effect of the ultraviolet cutoff in these approximations. This cutoff dependence in the classical approximations of the Boltzmann equation is closely related to the non-renormalizability of the classical statistical approximation of the underlying quantum field theory. The kinetic theory setup that we consider here allows one to study in a much simpler way the dependence on the ultraviolet cutoff, since onemore » has also access to the non-approximated result for comparison.« less

  3. Physical scales in the Wigner-Boltzmann equation

    DOE Office of Scientific and Technical Information (OSTI.GOV)

    Nedjalkov, M., E-mail: mixi@iue.tuwien.ac.at; Selberherr, S.; Ferry, D.K.

    2013-01-15

    The Wigner-Boltzmann equation provides the Wigner single particle theory with interactions with bosonic degrees of freedom associated with harmonic oscillators, such as phonons in solids. Quantum evolution is an interplay of two transport modes, corresponding to the common coherent particle-potential processes, or to the decoherence causing scattering due to the oscillators. Which evolution mode will dominate depends on the scales of the involved physical quantities. A dimensionless formulation of the Wigner-Boltzmann equation is obtained, where these scales appear as dimensionless strength parameters. A notion called scaling theorem is derived, linking the strength parameters to the coupling with the oscillators. Itmore » is shown that an increase of this coupling is equivalent to a reduction of both the strength of the electric potential, and the coherence length. Secondly, the existence of classes of physically different, but mathematically equivalent setups of the Wigner-Boltzmann evolution is demonstrated. - Highlights: Black-Right-Pointing-Pointer Dimensionless parameters determine the ratio of quantum or classical WB evolution. Black-Right-Pointing-Pointer The scaling theorem evaluates the decoherence effect due to scattering. Black-Right-Pointing-Pointer Evolution processes are grouped into classes of equivalence.« less

  4. Physical scales in the Wigner–Boltzmann equation

    PubMed Central

    Nedjalkov, M.; Selberherr, S.; Ferry, D.K.; Vasileska, D.; Dollfus, P.; Querlioz, D.; Dimov, I.; Schwaha, P.

    2013-01-01

    The Wigner–Boltzmann equation provides the Wigner single particle theory with interactions with bosonic degrees of freedom associated with harmonic oscillators, such as phonons in solids. Quantum evolution is an interplay of two transport modes, corresponding to the common coherent particle-potential processes, or to the decoherence causing scattering due to the oscillators. Which evolution mode will dominate depends on the scales of the involved physical quantities. A dimensionless formulation of the Wigner–Boltzmann equation is obtained, where these scales appear as dimensionless strength parameters. A notion called scaling theorem is derived, linking the strength parameters to the coupling with the oscillators. It is shown that an increase of this coupling is equivalent to a reduction of both the strength of the electric potential, and the coherence length. Secondly, the existence of classes of physically different, but mathematically equivalent setups of the Wigner–Boltzmann evolution is demonstrated. PMID:23504194

  5. Bianchi type-I magnetized cosmological models for the Einstein-Boltzmann equation with the cosmological constant

    NASA Astrophysics Data System (ADS)

    Ayissi, Raoul Domingo; Noutchegueme, Norbert

    2015-01-01

    Global solutions regular for the Einstein-Boltzmann equation on a magnetized Bianchi type-I cosmological model with the cosmological constant are investigated. We suppose that the metric is locally rotationally symmetric. The Einstein-Boltzmann equation has been already considered by some authors. But, in general Bancel and Choquet-Bruhat [Ann. Henri Poincaré XVIII(3), 263 (1973); Commun. Math. Phys. 33, 83 (1973)], they proved only the local existence, and in the case of the nonrelativistic Boltzmann equation. Mucha [Global existence of solutions of the Einstein-Boltzmann equation in the spatially homogeneous case. Evolution equation, existence, regularity and singularities (Banach Center Publications, Institute of Mathematics, Polish Academy of Science, 2000), Vol. 52] obtained a global existence result, for the relativistic Boltzmann equation coupled with the Einstein equations and using the Yosida operator, but confusing unfortunately with the nonrelativistic case. Noutchegueme and Dongho [Classical Quantum Gravity 23, 2979 (2006)] and Noutchegueme, Dongho, and Takou [Gen. Relativ. Gravitation 37, 2047 (2005)], have obtained a global solution in time, but still using the Yosida operator and considering only the uncharged case. Noutchegueme and Ayissi [Adv. Stud. Theor. Phys. 4, 855 (2010)] also proved a global existence of solutions to the Maxwell-Boltzmann system using the characteristic method. In this paper, we obtain using a method totally different from those used in the works of Noutchegueme and Dongho [Classical Quantum Gravity 23, 2979 (2006)], Noutchegueme, Dongho, and Takou [Gen. Relativ. Gravitation 37, 2047 (2005)], Noutchegueme and Ayissi [Adv. Stud. Theor. Phys. 4, 855 (2010)], and Mucha [Global existence of solutions of the Einstein-Boltzmann equation in the spatially homogeneous case. Evolution equation, existence, regularity and singularities (Banach Center Publications, Institute of Mathematics, Polish Academy of Science, 2000), Vol. 52] the

  6. Brownian motion from Boltzmann's equation.

    NASA Technical Reports Server (NTRS)

    Montgomery, D.

    1971-01-01

    Two apparently disparate lines of inquiry in kinetic theory are shown to be equivalent: (1) Brownian motion as treated by the (stochastic) Langevin equation and Fokker-Planck equation; and (2) Boltzmann's equation. The method is to derive the kinetic equation for Brownian motion from the Boltzmann equation for a two-component neutral gas by a simultaneous expansion in the density and mass ratios.

  7. Bianchi type-I magnetized cosmological models for the Einstein-Boltzmann equation with the cosmological constant

    DOE Office of Scientific and Technical Information (OSTI.GOV)

    Ayissi, Raoul Domingo, E-mail: raoulayissi@yahoo.fr; Noutchegueme, Norbert, E-mail: nnoutch@yahoo.fr

    Global solutions regular for the Einstein-Boltzmann equation on a magnetized Bianchi type-I cosmological model with the cosmological constant are investigated. We suppose that the metric is locally rotationally symmetric. The Einstein-Boltzmann equation has been already considered by some authors. But, in general Bancel and Choquet-Bruhat [Ann. Henri Poincaré XVIII(3), 263 (1973); Commun. Math. Phys. 33, 83 (1973)], they proved only the local existence, and in the case of the nonrelativistic Boltzmann equation. Mucha [Global existence of solutions of the Einstein-Boltzmann equation in the spatially homogeneous case. Evolution equation, existence, regularity and singularities (Banach Center Publications, Institute of Mathematics, Polish Academymore » of Science, 2000), Vol. 52] obtained a global existence result, for the relativistic Boltzmann equation coupled with the Einstein equations and using the Yosida operator, but confusing unfortunately with the nonrelativistic case. Noutchegueme and Dongho [Classical Quantum Gravity 23, 2979 (2006)] and Noutchegueme, Dongho, and Takou [Gen. Relativ. Gravitation 37, 2047 (2005)], have obtained a global solution in time, but still using the Yosida operator and considering only the uncharged case. Noutchegueme and Ayissi [Adv. Stud. Theor. Phys. 4, 855 (2010)] also proved a global existence of solutions to the Maxwell-Boltzmann system using the characteristic method. In this paper, we obtain using a method totally different from those used in the works of Noutchegueme and Dongho [Classical Quantum Gravity 23, 2979 (2006)], Noutchegueme, Dongho, and Takou [Gen. Relativ. Gravitation 37, 2047 (2005)], Noutchegueme and Ayissi [Adv. Stud. Theor. Phys. 4, 855 (2010)], and Mucha [Global existence of solutions of the Einstein-Boltzmann equation in the spatially homogeneous case. Evolution equation, existence, regularity and singularities (Banach Center Publications, Institute of Mathematics, Polish Academy of Science, 2000), Vol

  8. The Fourier transforms for the spatially homogeneous Boltzmann equation and Landau equation

    NASA Astrophysics Data System (ADS)

    Meng, Fei; Liu, Fang

    2018-03-01

    In this paper, we study the Fourier transforms for two equations arising in the kinetic theory. The first equation is the spatially homogeneous Boltzmann equation. The Fourier transform of the spatially homogeneous Boltzmann equation has been first addressed by Bobylev (Sov Sci Rev C Math Phys 7:111-233, 1988) in the Maxwellian case. Alexandre et al. (Arch Ration Mech Anal 152(4):327-355, 2000) investigated the Fourier transform of the gain operator for the Boltzmann operator in the cut-off case. Recently, the Fourier transform of the Boltzmann equation is extended to hard or soft potential with cut-off by Kirsch and Rjasanow (J Stat Phys 129:483-492, 2007). We shall first establish the relation between the results in Alexandre et al. (2000) and Kirsch and Rjasanow (2007) for the Fourier transform of the Boltzmann operator in the cut-off case. Then we give the Fourier transform of the spatially homogeneous Boltzmann equation in the non cut-off case. It is shown that our results cover previous works (Bobylev 1988; Kirsch and Rjasanow 2007). The second equation is the spatially homogeneous Landau equation, which can be obtained as a limit of the Boltzmann equation when grazing collisions prevail. Following the method in Kirsch and Rjasanow (2007), we can also derive the Fourier transform for Landau equation.

  9. The halo Boltzmann equation

    DOE Office of Scientific and Technical Information (OSTI.GOV)

    Biagetti, Matteo; Desjacques, Vincent; Kehagias, Alex

    2016-04-01

    Dark matter halos are the building blocks of the universe as they host galaxies and clusters. The knowledge of the clustering properties of halos is therefore essential for the understanding of the galaxy statistical properties. We derive an effective halo Boltzmann equation which can be used to describe the halo clustering statistics. In particular, we show how the halo Boltzmann equation encodes a statistically biased gravitational force which generates a bias in the peculiar velocities of virialized halos with respect to the underlying dark matter, as recently observed in N-body simulations.

  10. Hypersonic Shock Wave Computations Using the Generalized Boltzmann Equation

    NASA Astrophysics Data System (ADS)

    Agarwal, Ramesh; Chen, Rui; Cheremisin, Felix G.

    2006-11-01

    Hypersonic shock structure in diatomic gases is computed by solving the Generalized Boltzmann Equation (GBE), where the internal and translational degrees of freedom are considered in the framework of quantum and classical mechanics respectively [1]. The computational framework available for the standard Boltzmann equation [2] is extended by including both the rotational and vibrational degrees of freedom in the GBE. There are two main difficulties encountered in computation of high Mach number flows of diatomic gases with internal degrees of freedom: (1) a large velocity domain is needed for accurate numerical description of the distribution function resulting in enormous computational effort in calculation of the collision integral, and (2) about 50 energy levels are needed for accurate representation of the rotational spectrum of the gas. Our methodology addresses these problems, and as a result the efficiency of calculations has increased by several orders of magnitude. The code has been validated by computing the shock structure in Nitrogen for Mach numbers up to 25 including the translational and rotational degrees of freedom. [1] Beylich, A., ``An Interlaced System for Nitrogen Gas,'' Proc. of CECAM Workshop, ENS de Lyon, France, 2000. [2] Cheremisin, F., ``Solution of the Boltzmann Kinetic Equation for High Speed Flows of a Rarefied Gas,'' Proc. of the 24th Int. Symp. on Rarefied Gas Dynamics, Bari, Italy, 2004.

  11. Tomography and generative training with quantum Boltzmann machines

    NASA Astrophysics Data System (ADS)

    Kieferová, Mária; Wiebe, Nathan

    2017-12-01

    The promise of quantum neural nets, which utilize quantum effects to model complex data sets, has made their development an aspirational goal for quantum machine learning and quantum computing in general. Here we provide methods of training quantum Boltzmann machines. Our work generalizes existing methods and provides additional approaches for training quantum neural networks that compare favorably to existing methods. We further demonstrate that quantum Boltzmann machines enable a form of partial quantum state tomography that further provides a generative model for the input quantum state. Classical Boltzmann machines are incapable of this. This verifies the long-conjectured connection between tomography and quantum machine learning. Finally, we prove that classical computers cannot simulate our training process in general unless BQP=BPP , provide lower bounds on the complexity of the training procedures and numerically investigate training for small nonstoquastic Hamiltonians.

  12. Perturbative Out of Equilibrium Quantum Field Theory beyond the Gradient Approximation and Generalized Boltzmann Equation

    NASA Astrophysics Data System (ADS)

    Ozaki, H.

    2004-01-01

    Using the closed-time-path formalism, we construct perturbative frameworks, in terms of quasiparticle picture, for studying quasiuniform relativistic quantum field systems near equilibrium and non-equilibrium quasistationary systems. We employ the derivative expansion and take in up to the second-order term, i.e., one-order higher than the gradient approximation. After constructing self-energy resummed propagator, we formulated two kinds of mutually equivalent perturbative frameworks: The first one is formulated on the basis of the ``bare'' number density function, and the second one is formulated on the basis of ``physical'' number density function. In the course of construction of the second framework, the generalized Boltzmann equations directly come out, which describe the evolution of the system.

  13. From the Boltzmann to the Lattice-Boltzmann Equation:. Beyond BGK Collision Models

    NASA Astrophysics Data System (ADS)

    Philippi, Paulo Cesar; Hegele, Luiz Adolfo; Surmas, Rodrigo; Siebert, Diogo Nardelli; Dos Santos, Luís Orlando Emerich

    In this work, we present a derivation for the lattice-Boltzmann equation directly from the linearized Boltzmann equation, combining the following main features: multiple relaxation times and thermodynamic consistency in the description of non isothermal compressible flows. The method presented here is based on the discretization of increasingly order kinetic models of the Boltzmann equation. Following a Gross-Jackson procedure, the linearized collision term is developed in Hermite polynomial tensors and the resulting infinite series is diagonalized after a chosen integer N, establishing the order of approximation of the collision term. The velocity space is discretized, in accordance with a quadrature method based on prescribed abscissas (Philippi et al., Phys. Rev E 73, 056702, 2006). The problem of describing the energy transfer is discussed, in relation with the order of approximation of a two relaxation-times lattice Boltzmann model. The velocity-step, temperature-step and the shock tube problems are investigated, adopting lattices with 37, 53 and 81 velocities.

  14. Wigner distribution functions for complex dynamical systems: the emergence of the Wigner-Boltzmann equation.

    PubMed

    Sels, Dries; Brosens, Fons

    2013-10-01

    The equation of motion for the reduced Wigner function of a system coupled to an external quantum system is presented for the specific case when the external quantum system can be modeled as a set of harmonic oscillators. The result is derived from the Wigner function formulation of the Feynman-Vernon influence functional theory. It is shown how the true self-energy for the equation of motion is connected with the influence functional for the path integral. Explicit expressions are derived in terms of the bare Wigner propagator. Finally, we show under which approximations the resulting equation of motion reduces to the Wigner-Boltzmann equation.

  15. CMB spectral distortions as solutions to the Boltzmann equations

    DOE Office of Scientific and Technical Information (OSTI.GOV)

    Ota, Atsuhisa, E-mail: a.ota@th.phys.titech.ac.jp

    2017-01-01

    We propose to re-interpret the cosmic microwave background spectral distortions as solutions to the Boltzmann equation. This approach makes it possible to solve the second order Boltzmann equation explicitly, with the spectral y distortion and the momentum independent second order temperature perturbation, while generation of μ distortion cannot be explained even at second order in this framework. We also extend our method to higher order Boltzmann equations systematically and find new type spectral distortions, assuming that the collision term is linear in the photon distribution functions, namely, in the Thomson scattering limit. As an example, we concretely construct solutions tomore » the cubic order Boltzmann equation and show that the equations are closed with additional three parameters composed of a cubic order temperature perturbation and two cubic order spectral distortions. The linear Sunyaev-Zel'dovich effect whose momentum dependence is different from the usual y distortion is also discussed in the presence of the next leading order Kompaneets terms, and we show that higher order spectral distortions are also generated as a result of the diffusion process in a framework of higher order Boltzmann equations. The method may be applicable to a wider class of problems and has potential to give a general prescription to non-equilibrium physics.« less

  16. Boltzmann equations for a binary one-dimensional ideal gas.

    PubMed

    Boozer, A D

    2011-09-01

    We consider a time-reversal invariant dynamical model of a binary ideal gas of N molecules in one spatial dimension. By making time-asymmetric assumptions about the behavior of the gas, we derive Boltzmann and anti-Boltzmann equations that describe the evolution of the single-molecule velocity distribution functions for an ensemble of such systems. We show that for a special class of initial states of the ensemble one can obtain an exact expression for the N-molecule velocity distribution function, and we use this expression to rigorously prove that the time-asymmetric assumptions needed to derive the Boltzmann and anti-Boltzmann equations hold in the limit of large N. Our results clarify some subtle issues regarding the origin of the time asymmetry of Boltzmann's H theorem.

  17. Second-order Boltzmann equation: gauge dependence and gauge invariance

    NASA Astrophysics Data System (ADS)

    Naruko, Atsushi; Pitrou, Cyril; Koyama, Kazuya; Sasaki, Misao

    2013-08-01

    In the context of cosmological perturbation theory, we derive the second-order Boltzmann equation describing the evolution of the distribution function of radiation without a specific gauge choice. The essential steps in deriving the Boltzmann equation are revisited and extended given this more general framework: (i) the polarization of light is incorporated in this formalism by using a tensor-valued distribution function; (ii) the importance of a choice of the tetrad field to define the local inertial frame in the description of the distribution function is emphasized; (iii) we perform a separation between temperature and spectral distortion, both for the intensity and polarization for the first time; (iv) the gauge dependence of all perturbed quantities that enter the Boltzmann equation is derived, and this enables us to check the correctness of the perturbed Boltzmann equation by explicitly showing its gauge-invariance for both intensity and polarization. We finally discuss several implications of the gauge dependence for the observed temperature.

  18. Asymptotic analysis of the Boltzmann equation for dark matter relics in the presence of a running dilaton and space-time defects

    NASA Astrophysics Data System (ADS)

    Bender, Carl M.; Mavromatos, Nick E.; Sarkar, Sarben

    2013-03-01

    The interplay of dilatonic effects in dilaton cosmology and stochastic quantum space-time defects within the framework of string/brane cosmologies is examined. The Boltzmann equation describes the physics of thermal dark-matter-relic abundances in the presence of rolling dilatons. These dilatons affect the coupling of stringy matter to D-particle defects, which are generic in string theory. This coupling leads to an additional source term in the Boltzmann equation. The techniques of asymptotic matching and boundary-layer theory, which were recently applied by two of the authors (Bender and Sarkar) to a Boltzmann equation, are used here to find the detailed asymptotic relic abundances for all ranges of the expectation value of the dilaton field. The phenomenological implications for the search for supersymmetric dark matter in current colliders, such as the LHC, are discussed.

  19. Boltzmann sampling from the Ising model using quantum heating of coupled nonlinear oscillators.

    PubMed

    Goto, Hayato; Lin, Zhirong; Nakamura, Yasunobu

    2018-05-08

    A network of Kerr-nonlinear parametric oscillators without dissipation has recently been proposed for solving combinatorial optimization problems via quantum adiabatic evolution through its bifurcation point. Here we investigate the behavior of the quantum bifurcation machine (QbM) in the presence of dissipation. Our numerical study suggests that the output probability distribution of the dissipative QbM is Boltzmann-like, where the energy in the Boltzmann distribution corresponds to the cost function of the optimization problem. We explain the Boltzmann distribution by generalizing the concept of quantum heating in a single nonlinear oscillator to the case of multiple coupled nonlinear oscillators. The present result also suggests that such driven dissipative nonlinear oscillator networks can be applied to Boltzmann sampling, which is used, e.g., for Boltzmann machine learning in the field of artificial intelligence.

  20. Solitons of the Kadomtsev-Petviashvili equation based on lattice Boltzmann model

    NASA Astrophysics Data System (ADS)

    Wang, Huimin

    2017-01-01

    In this paper, a lattice Boltzmann model for the Kadomtsev-Petviashvili equation is proposed. By using the Chapman-Enskog expansion and the multi-scale time expansion, a series of partial differential equations in different time scales are obtained. Due to the asymmetry in x direction and y direction of the equation, the moments of the equilibrium distribution function are selected are asymmetric. The numerical results demonstrate the lattice Boltzmann method is an effective method to simulate the solitons of the Kadomtsev-Petviashvili equation.

  1. A fast iterative scheme for the linearized Boltzmann equation

    NASA Astrophysics Data System (ADS)

    Wu, Lei; Zhang, Jun; Liu, Haihu; Zhang, Yonghao; Reese, Jason M.

    2017-06-01

    Iterative schemes to find steady-state solutions to the Boltzmann equation are efficient for highly rarefied gas flows, but can be very slow to converge in the near-continuum flow regime. In this paper, a synthetic iterative scheme is developed to speed up the solution of the linearized Boltzmann equation by penalizing the collision operator L into the form L = (L + Nδh) - Nδh, where δ is the gas rarefaction parameter, h is the velocity distribution function, and N is a tuning parameter controlling the convergence rate. The velocity distribution function is first solved by the conventional iterative scheme, then it is corrected such that the macroscopic flow velocity is governed by a diffusion-type equation that is asymptotic-preserving into the Navier-Stokes limit. The efficiency of this new scheme is assessed by calculating the eigenvalue of the iteration, as well as solving for Poiseuille and thermal transpiration flows. We find that the fastest convergence of our synthetic scheme for the linearized Boltzmann equation is achieved when Nδ is close to the average collision frequency. The synthetic iterative scheme is significantly faster than the conventional iterative scheme in both the transition and the near-continuum gas flow regimes. Moreover, due to its asymptotic-preserving properties, the synthetic iterative scheme does not need high spatial resolution in the near-continuum flow regime, which makes it even faster than the conventional iterative scheme. Using this synthetic scheme, with the fast spectral approximation of the linearized Boltzmann collision operator, Poiseuille and thermal transpiration flows between two parallel plates, through channels of circular/rectangular cross sections and various porous media are calculated over the whole range of gas rarefaction. Finally, the flow of a Ne-Ar gas mixture is solved based on the linearized Boltzmann equation with the Lennard-Jones intermolecular potential for the first time, and the difference

  2. The charge conserving Poisson-Boltzmann equations: Existence, uniqueness, and maximum principle

    DOE Office of Scientific and Technical Information (OSTI.GOV)

    Lee, Chiun-Chang, E-mail: chlee@mail.nhcue.edu.tw

    2014-05-15

    The present article is concerned with the charge conserving Poisson-Boltzmann (CCPB) equation in high-dimensional bounded smooth domains. The CCPB equation is a Poisson-Boltzmann type of equation with nonlocal coefficients. First, under the Robin boundary condition, we get the existence of weak solutions to this equation. The main approach is variational, based on minimization of a logarithm-type energy functional. To deal with the regularity of weak solutions, we establish a maximum modulus estimate for the standard Poisson-Boltzmann (PB) equation to show that weak solutions of the CCPB equation are essentially bounded. Then the classical solutions follow from the elliptic regularity theorem.more » Second, a maximum principle for the CCPB equation is established. In particular, we show that in the case of global electroneutrality, the solution achieves both its maximum and minimum values at the boundary. However, in the case of global non-electroneutrality, the solution may attain its maximum value at an interior point. In addition, under certain conditions on the boundary, we show that the global non-electroneutrality implies pointwise non-electroneutrality.« less

  3. The Boltzmann equation in the difference formulation

    DOE Office of Scientific and Technical Information (OSTI.GOV)

    Szoke, Abraham; Brooks III, Eugene D.

    2015-05-06

    First we recall the assumptions that are needed for the validity of the Boltzmann equation and for the validity of the compressible Euler equations. We then present the difference formulation of these equations and make a connection with the time-honored Chapman - Enskog expansion. We discuss the hydrodynamic limit and calculate the thermal conductivity of a monatomic gas, using a simplified approximation for the collision term. Our formulation is more consistent and simpler than the traditional derivation.

  4. Numerical investigations of low-density nozzle flow by solving the Boltzmann equation

    NASA Technical Reports Server (NTRS)

    Deng, Zheng-Tao; Liaw, Goang-Shin; Chou, Lynn Chen

    1995-01-01

    A two-dimensional finite-difference code to solve the BGK-Boltzmann equation has been developed. The solution procedure consists of three steps: (1) transforming the BGK-Boltzmann equation into two simultaneous partial differential equations by taking moments of the distribution function with respect to the molecular velocity u(sub z), with weighting factors 1 and u(sub z)(sup 2); (2) solving the transformed equations in the physical space based on the time-marching technique and the four-stage Runge-Kutta time integration, for a given discrete-ordinate. The Roe's second-order upwind difference scheme is used to discretize the convective terms and the collision terms are treated as source terms; and (3) using the newly calculated distribution functions at each point in the physical space to calculate the macroscopic flow parameters by the modified Gaussian quadrature formula. Repeating steps 2 and 3, the time-marching procedure stops when the convergent criteria is reached. A low-density nozzle flow field has been calculated by this newly developed code. The BGK Boltzmann solution and experimental data show excellent agreement. It demonstrated that numerical solutions of the BGK-Boltzmann equation are ready to be experimentally validated.

  5. Numerical method based on the lattice Boltzmann model for the Fisher equation.

    PubMed

    Yan, Guangwu; Zhang, Jianying; Dong, Yinfeng

    2008-06-01

    In this paper, a lattice Boltzmann model for the Fisher equation is proposed. First, the Chapman-Enskog expansion and the multiscale time expansion are used to describe higher-order moment of equilibrium distribution functions and a series of partial differential equations in different time scales. Second, the modified partial differential equation of the Fisher equation with the higher-order truncation error is obtained. Third, comparison between numerical results of the lattice Boltzmann models and exact solution is given. The numerical results agree well with the classical ones.

  6. Closing the equations of motion of anisotropic fluid dynamics by a judicious choice of a moment of the Boltzmann equation

    NASA Astrophysics Data System (ADS)

    Molnár, E.; Niemi, H.; Rischke, D. H.

    2016-12-01

    In Molnár et al. Phys. Rev. D 93, 114025 (2016) the equations of anisotropic dissipative fluid dynamics were obtained from the moments of the Boltzmann equation based on an expansion around an arbitrary anisotropic single-particle distribution function. In this paper we make a particular choice for this distribution function and consider the boost-invariant expansion of a fluid in one dimension. In order to close the conservation equations, we need to choose an additional moment of the Boltzmann equation. We discuss the influence of the choice of this moment on the time evolution of fluid-dynamical variables and identify the moment that provides the best match of anisotropic fluid dynamics to the solution of the Boltzmann equation in the relaxation-time approximation.

  7. Boltzmann equation and hydrodynamics beyond Navier-Stokes.

    PubMed

    Bobylev, A V

    2018-04-28

    We consider in this paper the problem of derivation and regularization of higher (in Knudsen number) equations of hydrodynamics. The author's approach based on successive changes of hydrodynamic variables is presented in more detail for the Burnett level. The complete theory is briefly discussed for the linearized Boltzmann equation. It is shown that the best results in this case can be obtained by using the 'diagonal' equations of hydrodynamics. Rigorous estimates of accuracy of the Navier-Stokes and Burnett approximations are also presented.This article is part of the theme issue 'Hilbert's sixth problem'. © 2018 The Author(s).

  8. Structural interactions in ionic liquids linked to higher-order Poisson-Boltzmann equations

    NASA Astrophysics Data System (ADS)

    Blossey, R.; Maggs, A. C.; Podgornik, R.

    2017-06-01

    We present a derivation of generalized Poisson-Boltzmann equations starting from classical theories of binary fluid mixtures, employing an approach based on the Legendre transform as recently applied to the case of local descriptions of the fluid free energy. Under specific symmetry assumptions, and in the linearized regime, the Poisson-Boltzmann equation reduces to a phenomenological equation introduced by Bazant et al. [Phys. Rev. Lett. 106, 046102 (2011)], 10.1103/PhysRevLett.106.046102, whereby the structuring near the surface is determined by bulk coefficients.

  9. A quantum mechanical-Poisson-Boltzmann equation approach for studying charge flow between ions and a dielectric continuum

    NASA Astrophysics Data System (ADS)

    Gogonea, Valentin; Merz, Kenneth M.

    2000-02-01

    This paper presents a theoretical model for the investigation of charge transfer between ions and a solvent treated as a dielectric continuum media. The method is a combination of a semiempirical effective Hamiltonian with a modified Poisson-Boltzmann equation which includes charge transfer in the form of a surface charge density positioned at the dielectric interface. The new Poisson-Boltzmann equation together with new boundary conditions results in a new set of equations for the electrostatic potential (or polarization charge densities). Charge transfer adds a new free energy component to the solvation free energy term, which accounts for all interactions between the transferred charge at the dielectric interface, the solute wave function and the solvent polarization charges. Practical calculations on a set of 19 anions and 17 cations demonstrate that charge exchange with a dielectric is present and it is in the range of 0.06-0.4 eu. Furthermore, the pattern of the magnitudes of charge transfer can be related to the acid-base properties of the ions in many cases, but exceptions are also found. Finally, we show that the method leads to an energy decomposition scheme of the total electrostatic energy, which can be used in mechanistic studies on protein and DNA interaction with water.

  10. Direct simulation Monte Carlo method for the Uehling-Uhlenbeck-Boltzmann equation.

    PubMed

    Garcia, Alejandro L; Wagner, Wolfgang

    2003-11-01

    In this paper we describe a direct simulation Monte Carlo algorithm for the Uehling-Uhlenbeck-Boltzmann equation in terms of Markov processes. This provides a unifying framework for both the classical Boltzmann case as well as the Fermi-Dirac and Bose-Einstein cases. We establish the foundation of the algorithm by demonstrating its link to the kinetic equation. By numerical experiments we study its sensitivity to the number of simulation particles and to the discretization of the velocity space, when approximating the steady-state distribution.

  11. Generalized Boltzmann-Type Equations for Aggregation in Gases

    NASA Astrophysics Data System (ADS)

    Adzhiev, S. Z.; Vedenyapin, V. V.; Volkov, Yu. A.; Melikhov, I. V.

    2017-12-01

    The coalescence and fragmentation of particles in a dispersion system are investigated by applying kinetic theory methods, namely, by generalizing the Boltzmann kinetic equation to coalescence and fragmentation processes. Dynamic equations for the particle concentrations in the system are derived using the kinetic equations of motion. For particle coalescence and fragmentation, equations for the particle momentum, coordinate, and mass distribution functions are obtained and the coalescence and fragmentation coefficients are calculated. The equilibrium mass and velocity distribution functions of the particles in the dispersion system are found in the approximation of an active terminal group (Becker-Döring-type equation). The transition to a continuum description is performed.

  12. Numerical Treatment of the Boltzmann Equation for Self-Propelled Particle Systems

    NASA Astrophysics Data System (ADS)

    Thüroff, Florian; Weber, Christoph A.; Frey, Erwin

    2014-10-01

    Kinetic theories constitute one of the most promising tools to decipher the characteristic spatiotemporal dynamics in systems of actively propelled particles. In this context, the Boltzmann equation plays a pivotal role, since it provides a natural translation between a particle-level description of the system's dynamics and the corresponding hydrodynamic fields. Yet, the intricate mathematical structure of the Boltzmann equation substantially limits the progress toward a full understanding of this equation by solely analytical means. Here, we propose a general framework to numerically solve the Boltzmann equation for self-propelled particle systems in two spatial dimensions and with arbitrary boundary conditions. We discuss potential applications of this numerical framework to active matter systems and use the algorithm to give a detailed analysis to a model system of self-propelled particles with polar interactions. In accordance with previous studies, we find that spatially homogeneous isotropic and broken-symmetry states populate two distinct regions in parameter space, which are separated by a narrow region of spatially inhomogeneous, density-segregated moving patterns. We find clear evidence that these three regions in parameter space are connected by first-order phase transitions and that the transition between the spatially homogeneous isotropic and polar ordered phases bears striking similarities to liquid-gas phase transitions in equilibrium systems. Within the density-segregated parameter regime, we find a novel stable limit-cycle solution of the Boltzmann equation, which consists of parallel lanes of polar clusters moving in opposite directions, so as to render the overall symmetry of the system's ordered state nematic, despite purely polar interactions on the level of single particles.

  13. A conservative spectral method for the Boltzmann equation with anisotropic scattering and the grazing collisions limit

    DOE Office of Scientific and Technical Information (OSTI.GOV)

    Gamba, Irene M.; ICES, The University of Texas at Austin, 201 E. 24th St., Stop C0200, Austin, TX 78712; Haack, Jeffrey R.

    2014-08-01

    We present the formulation of a conservative spectral method for the Boltzmann collision operator with anisotropic scattering cross-sections. The method is an extension of the conservative spectral method of Gamba and Tharkabhushanam [17,18], which uses the weak form of the collision operator to represent the collisional term as a weighted convolution in Fourier space. The method is tested by computing the collision operator with a suitably cut-off angular cross section and comparing the results with the solution of the Landau equation. We analytically study the convergence rate of the Fourier transformed Boltzmann collision operator in the grazing collisions limit tomore » the Fourier transformed Landau collision operator under the assumption of some regularity and decay conditions of the solution to the Boltzmann equation. Our results show that the angular singularity which corresponds to the Rutherford scattering cross section is the critical singularity for which a grazing collision limit exists for the Boltzmann operator. Additionally, we numerically study the differences between homogeneous solutions of the Boltzmann equation with the Rutherford scattering cross section and an artificial cross section, which give convergence to solutions of the Landau equation at different asymptotic rates. We numerically show the rate of the approximation as well as the consequences for the rate of entropy decay for homogeneous solutions of the Boltzmann equation and Landau equation.« less

  14. Coupled double-distribution-function lattice Boltzmann method for the compressible Navier-Stokes equations.

    PubMed

    Li, Q; He, Y L; Wang, Y; Tao, W Q

    2007-11-01

    A coupled double-distribution-function lattice Boltzmann method is developed for the compressible Navier-Stokes equations. Different from existing thermal lattice Boltzmann methods, this method can recover the compressible Navier-Stokes equations with a flexible specific-heat ratio and Prandtl number. In the method, a density distribution function based on a multispeed lattice is used to recover the compressible continuity and momentum equations, while the compressible energy equation is recovered by an energy distribution function. The energy distribution function is then coupled to the density distribution function via the thermal equation of state. In order to obtain an adjustable specific-heat ratio, a constant related to the specific-heat ratio is introduced into the equilibrium energy distribution function. Two different coupled double-distribution-function lattice Boltzmann models are also proposed in the paper. Numerical simulations are performed for the Riemann problem, the double-Mach-reflection problem, and the Couette flow with a range of specific-heat ratios and Prandtl numbers. The numerical results are found to be in excellent agreement with analytical and/or other solutions.

  15. Numerical solutions of the semiclassical Boltzmann ellipsoidal-statistical kinetic model equation

    PubMed Central

    Yang, Jaw-Yen; Yan, Chin-Yuan; Huang, Juan-Chen; Li, Zhihui

    2014-01-01

    Computations of rarefied gas dynamical flows governed by the semiclassical Boltzmann ellipsoidal-statistical (ES) kinetic model equation using an accurate numerical method are presented. The semiclassical ES model was derived through the maximum entropy principle and conserves not only the mass, momentum and energy, but also contains additional higher order moments that differ from the standard quantum distributions. A different decoding procedure to obtain the necessary parameters for determining the ES distribution is also devised. The numerical method in phase space combines the discrete-ordinate method in momentum space and the high-resolution shock capturing method in physical space. Numerical solutions of two-dimensional Riemann problems for two configurations covering various degrees of rarefaction are presented and various contours of the quantities unique to this new model are illustrated. When the relaxation time becomes very small, the main flow features a display similar to that of ideal quantum gas dynamics, and the present solutions are found to be consistent with existing calculations for classical gas. The effect of a parameter that permits an adjustable Prandtl number in the flow is also studied. PMID:25104904

  16. A lattice Boltzmann model with an amending function for simulating nonlinear partial differential equations

    NASA Astrophysics Data System (ADS)

    Chen, Lin-Jie; Ma, Chang-Feng

    2010-01-01

    This paper proposes a lattice Boltzmann model with an amending function for one-dimensional nonlinear partial differential equations (NPDEs) in the form ut + αuux + βunux + γuxx + δuxxx + ζuxxxx = 0. This model is different from existing models because it lets the time step be equivalent to the square of the space step and derives higher accuracy and nonlinear terms in NPDEs. With the Chapman-Enskog expansion, the governing evolution equation is recovered correctly from the continuous Boltzmann equation. The numerical results agree well with the analytical solutions.

  17. Normal and Anomalous Diffusion: An Analytical Study Based on Quantum Collision Dynamics and Boltzmann Transport Theory.

    PubMed

    Mahakrishnan, Sathiya; Chakraborty, Subrata; Vijay, Amrendra

    2016-09-15

    Diffusion, an emergent nonequilibrium transport phenomenon, is a nontrivial manifestation of the correlation between the microscopic dynamics of individual molecules and their statistical behavior observed in experiments. We present a thorough investigation of this viewpoint using the mathematical tools of quantum scattering, within the framework of Boltzmann transport theory. In particular, we ask: (a) How and when does a normal diffusive transport become anomalous? (b) What physical attribute of the system is conceptually useful to faithfully rationalize large variations in the coefficient of normal diffusion, observed particularly within the dynamical environment of biological cells? To characterize the diffusive transport, we introduce, analogous to continuous phase transitions, the curvature of the mean square displacement as an order parameter and use the notion of quantum scattering length, which measures the effective interactions between the diffusing molecules and the surrounding, to define a tuning variable, η. We show that the curvature signature conveniently differentiates the normal diffusion regime from the superdiffusion and subdiffusion regimes and the critical point, η = ηc, unambiguously determines the coefficient of normal diffusion. To solve the Boltzmann equation analytically, we use a quantum mechanical expression for the scattering amplitude in the Boltzmann collision term and obtain a general expression for the effective linear collision operator, useful for a variety of transport studies. We also demonstrate that the scattering length is a useful dynamical characteristic to rationalize experimental observations on diffusive transport in complex systems. We assess the numerical accuracy of the present work with representative experimental results on diffusion processes in biological systems. Furthermore, we advance the idea of temperature-dependent effective voltage (of the order of 1 μV or less in a biological environment, for example

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

    PubMed

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

    2015-04-07

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

  19. On the Boltzmann Equation with Stochastic Kinetic Transport: Global Existence of Renormalized Martingale Solutions

    NASA Astrophysics Data System (ADS)

    Punshon-Smith, Samuel; Smith, Scott

    2018-02-01

    This article studies the Cauchy problem for the Boltzmann equation with stochastic kinetic transport. Under a cut-off assumption on the collision kernel and a coloring hypothesis for the noise coefficients, we prove the global existence of renormalized (in the sense of DiPerna/Lions) martingale solutions to the Boltzmann equation for large initial data with finite mass, energy, and entropy. Our analysis includes a detailed study of weak martingale solutions to a class of linear stochastic kinetic equations. This study includes a criterion for renormalization, the weak closedness of the solution set, and tightness of velocity averages in {{L}1}.

  20. The study of the Boltzmann equation of solid-gas two-phase flow with three-dimensional BGK model

    NASA Astrophysics Data System (ADS)

    Liu, Chang-jiang; Pang, Song; Xu, Qiang; He, Ling; Yang, Shao-peng; Qing, Yun-jie

    2018-06-01

    The motion of many solid-gas two-phase flows can be described by the Boltzmann equation. In order to simplify the Boltzmann equation, the convective-diffusion term is reserved and the collision term is replaced by the three-dimensional Bharnagar-Gross-Krook (BGK) model. Then the simplified Boltzmann equation is solved by homotopy perturbation method (HPM), and its approximate analytical solution is obtained. Through the analyzing, it is proved that the analytical solution satisfies all the constraint conditions, and its formation is in accord with the formation of the solution that is obtained by traditional Chapman-Enskog method, and the solving process of HPM is much more simple and convenient. This preliminarily shows the effectiveness and rapidness of HPM to solve the Boltzmann equation. The results obtained herein provide some theoretical basis for the further study of dynamic model of solid-gas two-phase flows, such as the sturzstrom of high-speed distant landslide caused by microseism and the sand storm caused by strong breeze.

  1. Solution of the nonlinear Poisson-Boltzmann equation: Application to ionic diffusion in cementitious materials

    DOE Office of Scientific and Technical Information (OSTI.GOV)

    Arnold, J.; Kosson, D.S., E-mail: david.s.kosson@vanderbilt.edu; Garrabrants, A.

    2013-02-15

    A robust numerical solution of the nonlinear Poisson-Boltzmann equation for asymmetric polyelectrolyte solutions in discrete pore geometries is presented. Comparisons to the linearized approximation of the Poisson-Boltzmann equation reveal that the assumptions leading to linearization may not be appropriate for the electrochemical regime in many cementitious materials. Implications of the electric double layer on both partitioning of species and on diffusive release are discussed. The influence of the electric double layer on anion diffusion relative to cation diffusion is examined.

  2. A modified Poisson-Boltzmann equation applied to protein adsorption.

    PubMed

    Gama, Marlon de Souza; Santos, Mirella Simões; Lima, Eduardo Rocha de Almeida; Tavares, Frederico Wanderley; Barreto, Amaro Gomes Barreto

    2018-01-05

    Ion-exchange chromatography has been widely used as a standard process in purification and analysis of protein, based on the electrostatic interaction between the protein and the stationary phase. Through the years, several approaches are used to improve the thermodynamic description of colloidal particle-surface interaction systems, however there are still a lot of gaps specifically when describing the behavior of protein adsorption. Here, we present an improved methodology for predicting the adsorption equilibrium constant by solving the modified Poisson-Boltzmann (PB) equation in bispherical coordinates. By including dispersion interactions between ions and protein, and between ions and surface, the modified PB equation used can describe the Hofmeister effects. We solve the modified Poisson-Boltzmann equation to calculate the protein-surface potential of mean force, treated as spherical colloid-plate system, as a function of process variables. From the potential of mean force, the Henry constants of adsorption, for different proteins and surfaces, are calculated as a function of pH, salt concentration, salt type, and temperature. The obtained Henry constants are compared with experimental data for several isotherms showing excellent agreement. We have also performed a sensitivity analysis to verify the behavior of different kind of salts and the Hofmeister effects. Copyright © 2017 Elsevier B.V. All rights reserved.

  3. Dissipative quantum transport in silicon nanowires based on Wigner transport equation

    NASA Astrophysics Data System (ADS)

    Barraud, Sylvain

    2011-11-01

    In this work, we present a one-dimensional model of quantum electron transport for silicon nanowire transistor that makes use of the Wigner function formalism and that takes into account the carrier scattering. Effect of scattering on the current-voltage (I-V) characteristics is assessed using both the relaxation time approximation and the Boltzmann collision operator. Similarly to the classical transport theory, the scattering mechanisms are included in the Wigner formulation through the addition of a collision term in the Liouville equation. As compared to the relaxation time, the Boltzmann collision operator approach is considered to be more realistic because it provides a better description of the scattering events. Within the Fermi golden rule approximation, the standard collision term is described for both acoustic phonon and surface-roughness interactions. It is introduced in the discretized version of the Liouville equation to obtain the Wigner distribution function and the current density. The model is then applied to study the impact of each scattering mechanism on short-channel electrical performance of silicon nanowire transistors for different gate lengths and nanowire widths.

  4. An efficient numerical method for solving the Boltzmann equation in multidimensions

    NASA Astrophysics Data System (ADS)

    Dimarco, Giacomo; Loubère, Raphaël; Narski, Jacek; Rey, Thomas

    2018-01-01

    In this paper we deal with the extension of the Fast Kinetic Scheme (FKS) (Dimarco and Loubère, 2013 [26]) originally constructed for solving the BGK equation, to the more challenging case of the Boltzmann equation. The scheme combines a robust and fast method for treating the transport part based on an innovative Lagrangian technique supplemented with conservative fast spectral schemes to treat the collisional operator by means of an operator splitting approach. This approach along with several implementation features related to the parallelization of the algorithm permits to construct an efficient simulation tool which is numerically tested against exact and reference solutions on classical problems arising in rarefied gas dynamic. We present results up to the 3 D × 3 D case for unsteady flows for the Variable Hard Sphere model which may serve as benchmark for future comparisons between different numerical methods for solving the multidimensional Boltzmann equation. For this reason, we also provide for each problem studied details on the computational cost and memory consumption as well as comparisons with the BGK model or the limit model of compressible Euler equations.

  5. Leptogenesis with heavy neutrino flavours: from density matrix to Boltzmann equations

    NASA Astrophysics Data System (ADS)

    Blanchet, Steve; Di Bari, Pasquale; Jones, David A.; Marzola, Luca

    2013-01-01

    Leptogenesis with heavy neutrino flavours is discussed within a density matrix formalism. We write the density matrix equation, describing the generation of the matter-antimatter asymmetry, for an arbitrary choice of the right-handed (RH) neutrino masses. For hierarchical RH neutrino masses lying in the fully flavoured regimes, this reduces to multiple-stage Boltzmann equations. In this case we recover and extend results previously derived within a quantum state collapse description. We confirm the generic existence of phantom terms. However, taking into account the effect of gauge interactions, we show that they are washed out at the production with a wash-out rate that is halved compared to that one acting on the total asymmetry. In the N1-dominated scenario they cancel without contributing to the final baryon asymmetry. In other scenarios they do not in general and they have to be taken into account. We also confirm that there is a (orthogonal) component in the asymmetry produced by the heavier RH neutrinos which completely escapes the washout from the lighter RH neutrinos and show that phantom terms additionally contribute to it. The other (parallel) component is washed out with the usual exponential factor, even for weak washout. Finally, as an illustration, we study the two RH neutrino model in the light of the above findings, showing that phantom terms can contribute to the final asymmetry also in this case.

  6. Global Well-Posedness of the Boltzmann Equation with Large Amplitude Initial Data

    NASA Astrophysics Data System (ADS)

    Duan, Renjun; Huang, Feimin; Wang, Yong; Yang, Tong

    2017-07-01

    The global well-posedness of the Boltzmann equation with initial data of large amplitude has remained a long-standing open problem. In this paper, by developing a new {L^∞_xL^1v\\cap L^∞_{x,v}} approach, we prove the global existence and uniqueness of mild solutions to the Boltzmann equation in the whole space or torus for a class of initial data with bounded velocity-weighted {L^∞} norm under some smallness condition on the {L^1_xL^∞_v} norm as well as defect mass, energy and entropy so that the initial data allow large amplitude oscillations. Both the hard and soft potentials with angular cut-off are considered, and the large time behavior of solutions in the {L^∞_{x,v}} norm with explicit rates of convergence are also studied.

  7. A lattice Boltzmann model for the Burgers-Fisher equation.

    PubMed

    Zhang, Jianying; Yan, Guangwu

    2010-06-01

    A lattice Boltzmann model is developed for the one- and two-dimensional Burgers-Fisher equation based on the method of the higher-order moment of equilibrium distribution functions and a series of partial differential equations in different time scales. In order to obtain the two-dimensional Burgers-Fisher equation, vector sigma(j) has been used. And in order to overcome the drawbacks of "error rebound," a new assumption of additional distribution is presented, where two additional terms, in first order and second order separately, are used. Comparisons with the results obtained by other methods reveal that the numerical solutions obtained by the proposed method converge to exact solutions. The model under new assumption gives better results than that with second order assumption. (c) 2010 American Institute of Physics.

  8. A generalized Poisson and Poisson-Boltzmann solver for electrostatic environments

    DOE Office of Scientific and Technical Information (OSTI.GOV)

    Fisicaro, G., E-mail: giuseppe.fisicaro@unibas.ch; Goedecker, S.; Genovese, L.

    2016-01-07

    The computational study of chemical reactions in complex, wet environments is critical for applications in many fields. It is often essential to study chemical reactions in the presence of applied electrochemical potentials, taking into account the non-trivial electrostatic screening coming from the solvent and the electrolytes. As a consequence, the electrostatic potential has to be found by solving the generalized Poisson and the Poisson-Boltzmann equations for neutral and ionic solutions, respectively. In the present work, solvers for both problems have been developed. A preconditioned conjugate gradient method has been implemented for the solution of the generalized Poisson equation and themore » linear regime of the Poisson-Boltzmann, allowing to solve iteratively the minimization problem with some ten iterations of the ordinary Poisson equation solver. In addition, a self-consistent procedure enables us to solve the non-linear Poisson-Boltzmann problem. Both solvers exhibit very high accuracy and parallel efficiency and allow for the treatment of periodic, free, and slab boundary conditions. The solver has been integrated into the BigDFT and Quantum-ESPRESSO electronic-structure packages and will be released as an independent program, suitable for integration in other codes.« less

  9. A generalized Poisson and Poisson-Boltzmann solver for electrostatic environments.

    PubMed

    Fisicaro, G; Genovese, L; Andreussi, O; Marzari, N; Goedecker, S

    2016-01-07

    The computational study of chemical reactions in complex, wet environments is critical for applications in many fields. It is often essential to study chemical reactions in the presence of applied electrochemical potentials, taking into account the non-trivial electrostatic screening coming from the solvent and the electrolytes. As a consequence, the electrostatic potential has to be found by solving the generalized Poisson and the Poisson-Boltzmann equations for neutral and ionic solutions, respectively. In the present work, solvers for both problems have been developed. A preconditioned conjugate gradient method has been implemented for the solution of the generalized Poisson equation and the linear regime of the Poisson-Boltzmann, allowing to solve iteratively the minimization problem with some ten iterations of the ordinary Poisson equation solver. In addition, a self-consistent procedure enables us to solve the non-linear Poisson-Boltzmann problem. Both solvers exhibit very high accuracy and parallel efficiency and allow for the treatment of periodic, free, and slab boundary conditions. The solver has been integrated into the BigDFT and Quantum-ESPRESSO electronic-structure packages and will be released as an independent program, suitable for integration in other codes.

  10. Immersed boundary method for Boltzmann model kinetic equations

    NASA Astrophysics Data System (ADS)

    Pekardan, Cem; Chigullapalli, Sruti; Sun, Lin; Alexeenko, Alina

    2012-11-01

    Three different immersed boundary method formulations are presented for Boltzmann model kinetic equations such as Bhatnagar-Gross-Krook (BGK) and Ellipsoidal statistical Bhatnagar-Gross-Krook (ESBGK) model equations. 1D unsteady IBM solution for a moving piston is compared with the DSMC results and 2D quasi-steady microscale gas damping solutions are verified by a conformal finite volume method solver. Transient analysis for a sinusoidally moving beam is also carried out for the different pressure conditions (1 atm, 0.1 atm and 0.01 atm) corresponding to Kn=0.05,0.5 and 5. Interrelaxation method (Method 2) is shown to provide a faster convergence as compared to the traditional interpolation scheme used in continuum IBM formulations. Unsteady damping in rarefied regime is characterized by a significant phase-lag which is not captured by quasi-steady approximations.

  11. Nonlinear Boltzmann equation for the homogeneous isotropic case: Some improvements to deterministic methods and applications to relaxation towards local equilibrium

    NASA Astrophysics Data System (ADS)

    Asinari, P.

    2011-03-01

    Boltzmann equation is one the most powerful paradigms for explaining transport phenomena in fluids. Since early fifties, it received a lot of attention due to aerodynamic requirements for high altitude vehicles, vacuum technology requirements and nowadays, micro-electro-mechanical systems (MEMs). Because of the intrinsic mathematical complexity of the problem, Boltzmann himself started his work by considering first the case when the distribution function does not depend on space (homogeneous case), but only on time and the magnitude of the molecular velocity (isotropic collisional integral). The interest with regards to the homogeneous isotropic Boltzmann equation goes beyond simple dilute gases. In the so-called econophysics, a Boltzmann type model is sometimes introduced for studying the distribution of wealth in a simple market. Another recent application of the homogeneous isotropic Boltzmann equation is given by opinion formation modeling in quantitative sociology, also called socio-dynamics or sociophysics. The present work [1] aims to improve the deterministic method for solving homogenous isotropic Boltzmann equation proposed by Aristov [2] by two ideas: (a) the homogeneous isotropic problem is reformulated first in terms of particle kinetic energy (this allows one to ensure exact particle number and energy conservation during microscopic collisions) and (b) a DVM-like correction (where DVM stands for Discrete Velocity Model) is adopted for improving the relaxation rates (this allows one to satisfy exactly the conservation laws at macroscopic level, which is particularly important for describing the late dynamics in the relaxation towards the equilibrium).

  12. Twisted Quantum Lax Equations

    NASA Astrophysics Data System (ADS)

    Jurčo, Branislav; Schupp, Peter

    We show the construction of twisted quantum Lax equations associated with quantum groups, and solve these equations using factorization properties of the corresponding quantum groups. Our construction generalizes in many respects the AKS construction for Lie groups and the construction of M. A. Semenov-Tian-Shansky for the Lie-Poisson case.

  13. Solution to the Boltzmann equation for layered systems for current perpendicular to the planes

    DOE Office of Scientific and Technical Information (OSTI.GOV)

    Butler, W. H.; Zhang, X.-G.; MacLaren, J. M.

    2000-05-01

    Present theories of giant magnetoresistance (GMR) for current perpendicular to the planes (CPP) are based on an extremely restricted solution to the Boltzmann equation that assumes a single free electron band structure for all layers and all spin channels. Within this model only the scattering rate changes from one layer to the next. This model leads to the remarkable result that the resistance of a layered material is simply the sum of the resistances of each layer. We present a solution to the Boltzmann equation for CPP for the case in which the electronic structure can be different for differentmore » layers. The problem of matching boundary conditions between layers is much more complicated than in the current in the planes (CIP) geometry because it is necessary to include the scattering-in term of the Boltzmann equation even for the case of isotropic scattering. This term couples different values of the momentum parallel to the planes. When the electronic structure is different in different layers there is an interface resistance even in the absence of intermixing of the layers. The size of this interface resistance is affected by the electronic structure, scattering rates, and thicknesses of nearby layers. For Co-Cu, the calculated interface resistance and its spin asymmetry is comparable to that measured at low temperature in sputtered samples. (c) 2000 American Institute of Physics.« less

  14. Hybrid simulation combining two space-time discretization of the discrete-velocity Boltzmann equation

    NASA Astrophysics Data System (ADS)

    Horstmann, Jan Tobias; Le Garrec, Thomas; Mincu, Daniel-Ciprian; Lévêque, Emmanuel

    2017-11-01

    Despite the efficiency and low dissipation of the stream-collide scheme of the discrete-velocity Boltzmann equation, which is nowadays implemented in many lattice Boltzmann solvers, a major drawback exists over alternative discretization schemes, i.e. finite-volume or finite-difference, that is the limitation to Cartesian uniform grids. In this paper, an algorithm is presented that combines the positive features of each scheme in a hybrid lattice Boltzmann method. In particular, the node-based streaming of the distribution functions is coupled with a second-order finite-volume discretization of the advection term of the Boltzmann equation under the Bhatnagar-Gross-Krook approximation. The algorithm is established on a multi-domain configuration, with the individual schemes being solved on separate sub-domains and connected by an overlapping interface of at least 2 grid cells. A critical parameter in the coupling is the CFL number equal to unity, which is imposed by the stream-collide algorithm. Nevertheless, a semi-implicit treatment of the collision term in the finite-volume formulation allows us to obtain a stable solution for this condition. The algorithm is validated in the scope of three different test cases on a 2D periodic mesh. It is shown that the accuracy of the combined discretization schemes agrees with the order of each separate scheme involved. The overall numerical error of the hybrid algorithm in the macroscopic quantities is contained between the error of the two individual algorithms. Finally, we demonstrate how such a coupling can be used to adapt to anisotropic flows with some gradual mesh refinement in the FV domain.

  15. A unified gas-kinetic scheme for continuum and rarefied flows IV: Full Boltzmann and model equations

    DOE Office of Scientific and Technical Information (OSTI.GOV)

    Liu, Chang, E-mail: cliuaa@ust.hk; Xu, Kun, E-mail: makxu@ust.hk; Sun, Quanhua, E-mail: qsun@imech.ac.cn

    Fluid dynamic equations are valid in their respective modeling scales, such as the particle mean free path scale of the Boltzmann equation and the hydrodynamic scale of the Navier–Stokes (NS) equations. With a variation of the modeling scales, theoretically there should have a continuous spectrum of fluid dynamic equations. Even though the Boltzmann equation is claimed to be valid in all scales, many Boltzmann solvers, including direct simulation Monte Carlo method, require the cell resolution to the order of particle mean free path scale. Therefore, they are still single scale methods. In order to study multiscale flow evolution efficiently, themore » dynamics in the computational fluid has to be changed with the scales. A direct modeling of flow physics with a changeable scale may become an appropriate approach. The unified gas-kinetic scheme (UGKS) is a direct modeling method in the mesh size scale, and its underlying flow physics depends on the resolution of the cell size relative to the particle mean free path. The cell size of UGKS is not limited by the particle mean free path. With the variation of the ratio between the numerical cell size and local particle mean free path, the UGKS recovers the flow dynamics from the particle transport and collision in the kinetic scale to the wave propagation in the hydrodynamic scale. The previous UGKS is mostly constructed from the evolution solution of kinetic model equations. Even though the UGKS is very accurate and effective in the low transition and continuum flow regimes with the time step being much larger than the particle mean free time, it still has space to develop more accurate flow solver in the region, where the time step is comparable with the local particle mean free time. In such a scale, there is dynamic difference from the full Boltzmann collision term and the model equations. This work is about the further development of the UGKS with the implementation of the full Boltzmann collision term in the

  16. Lattice Boltzmann model for the compressible Navier-Stokes equations with flexible specific-heat ratio.

    PubMed

    Kataoka, Takeshi; Tsutahara, Michihisa

    2004-03-01

    We have developed a lattice Boltzmann model for the compressible Navier-Stokes equations with a flexible specific-heat ratio. Several numerical results are presented, and they agree well with the corresponding solutions of the Navier-Stokes equations. In addition, an explicit finite-difference scheme is proposed for the numerical calculation that can make a stable calculation with a large Courant number.

  17. Well-posedness and Scattering for the Boltzmann Equations: Soft Potential with Cut-off

    NASA Astrophysics Data System (ADS)

    He, Lingbing; Jiang, Jin-Cheng

    2017-07-01

    We prove the global existence of the unique mild solution for the Cauchy problem of the cut-off Boltzmann equation for soft potential model γ =2-N with initial data small in L^N_{x,v} where N=2,3 is the dimension. The proof relies on the existing inhomogeneous Strichartz estimates for the kinetic equation by Ovcharov (SIAM J Math Anal 43(3):1282-1310, 2011) and convolution-like estimates for the gain term of the Boltzmann collision operator by Alonso et al. (Commun Math Phys 298:293-322, 2010). The global dynamics of the solution is also characterized by showing that the small global solution scatters with respect to the kinetic transport operator in L^N_{x,v}. Also the connection between function spaces and cut-off soft potential model -N<γ <2-N is characterized in the local well-posedness result for the Cauchy problem with large initial data.

  18. From Newton's Law to the Linear Boltzmann Equation Without Cut-Off

    NASA Astrophysics Data System (ADS)

    Ayi, Nathalie

    2017-03-01

    We provide a rigorous derivation of the linear Boltzmann equation without cut-off starting from a system of particles interacting via a potential with infinite range as the number of particles N goes to infinity under the Boltzmann-Grad scaling. More particularly, we will describe the motion of a tagged particle in a gas close to global equilibrium. The main difficulty in our context is that, due to the infinite range of the potential, a non-integrable singularity appears in the angular collision kernel, making no longer valid the single-use of Lanford's strategy. Our proof relies then on a combination of Lanford's strategy, of tools developed recently by Bodineau, Gallagher and Saint-Raymond to study the collision process, and of new duality arguments to study the additional terms associated with the long-range interaction, leading to some explicit weak estimates.

  19. Numerical study of radiometric forces via the direct solution of the Boltzmann kinetic equation

    NASA Astrophysics Data System (ADS)

    Anikin, Yu. A.

    2011-07-01

    The two-dimensional rarefied gas motion in a Crookes radiometer and the resulting radiometric forces are studied by numerically solving the Boltzmann kinetic equation. The collision integral is directly evaluated using a projection method, and second-order accurate TVD schemes are used to solve the advection equation. The radiometric forces are found as functions of the Knudsen number and the temperatures, and their spatial distribution is analyzed.

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

    DOE Office of Scientific and Technical Information (OSTI.GOV)

    Hernandez, Hector H.; Chacon-Acosta, Guillermo; Departamento de Matematicas Aplicadas y Sistemas, Universidad Autonoma Metropolitana-Cuajimalpa, Artificios 40, Mexico D. F. 01120

    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. Rarefied gas flow simulations using high-order gas-kinetic unified algorithms for Boltzmann model equations

    NASA Astrophysics Data System (ADS)

    Li, Zhi-Hui; Peng, Ao-Ping; Zhang, Han-Xin; Yang, Jaw-Yen

    2015-04-01

    This article reviews rarefied gas flow computations based on nonlinear model Boltzmann equations using deterministic high-order gas-kinetic unified algorithms (GKUA) in phase space. The nonlinear Boltzmann model equations considered include the BGK model, the Shakhov model, the Ellipsoidal Statistical model and the Morse model. Several high-order gas-kinetic unified algorithms, which combine the discrete velocity ordinate method in velocity space and the compact high-order finite-difference schemes in physical space, are developed. The parallel strategies implemented with the accompanying algorithms are of equal importance. Accurate computations of rarefied gas flow problems using various kinetic models over wide ranges of Mach numbers 1.2-20 and Knudsen numbers 0.0001-5 are reported. The effects of different high resolution schemes on the flow resolution under the same discrete velocity ordinate method are studied. A conservative discrete velocity ordinate method to ensure the kinetic compatibility condition is also implemented. The present algorithms are tested for the one-dimensional unsteady shock-tube problems with various Knudsen numbers, the steady normal shock wave structures for different Mach numbers, the two-dimensional flows past a circular cylinder and a NACA 0012 airfoil to verify the present methodology and to simulate gas transport phenomena covering various flow regimes. Illustrations of large scale parallel computations of three-dimensional hypersonic rarefied flows over the reusable sphere-cone satellite and the re-entry spacecraft using almost the largest computer systems available in China are also reported. The present computed results are compared with the theoretical prediction from gas dynamics, related DSMC results, slip N-S solutions and experimental data, and good agreement can be found. The numerical experience indicates that although the direct model Boltzmann equation solver in phase space can be computationally expensive

  2. AQUASOL: An efficient solver for the dipolar Poisson-Boltzmann-Langevin equation.

    PubMed

    Koehl, Patrice; Delarue, Marc

    2010-02-14

    The Poisson-Boltzmann (PB) formalism is among the most popular approaches to modeling the solvation of molecules. It assumes a continuum model for water, leading to a dielectric permittivity that only depends on position in space. In contrast, the dipolar Poisson-Boltzmann-Langevin (DPBL) formalism represents the solvent as a collection of orientable dipoles with nonuniform concentration; this leads to a nonlinear permittivity function that depends both on the position and on the local electric field at that position. The differences in the assumptions underlying these two models lead to significant differences in the equations they generate. The PB equation is a second order, elliptic, nonlinear partial differential equation (PDE). Its response coefficients correspond to the dielectric permittivity and are therefore constant within each subdomain of the system considered (i.e., inside and outside of the molecules considered). While the DPBL equation is also a second order, elliptic, nonlinear PDE, its response coefficients are nonlinear functions of the electrostatic potential. Many solvers have been developed for the PB equation; to our knowledge, none of these can be directly applied to the DPBL equation. The methods they use may adapt to the difference; their implementations however are PBE specific. We adapted the PBE solver originally developed by Holst and Saied [J. Comput. Chem. 16, 337 (1995)] to the problem of solving the DPBL equation. This solver uses a truncated Newton method with a multigrid preconditioner. Numerical evidences suggest that it converges for the DPBL equation and that the convergence is superlinear. It is found however to be slow and greedy in memory requirement for problems commonly encountered in computational biology and computational chemistry. To circumvent these problems, we propose two variants, a quasi-Newton solver based on a simplified, inexact Jacobian and an iterative self-consistent solver that is based directly on the PBE

  3. Acoustic equations of state for simple lattice Boltzmann velocity sets.

    PubMed

    Viggen, Erlend Magnus

    2014-07-01

    The lattice Boltzmann (LB) method typically uses an isothermal equation of state. This is not sufficient to simulate a number of acoustic phenomena where the equation of state cannot be approximated as linear and constant. However, it is possible to implement variable equations of state by altering the LB equilibrium distribution. For simple velocity sets with velocity components ξ(iα)∈(-1,0,1) for all i, these equilibria necessarily cause error terms in the momentum equation. These error terms are shown to be either correctable or negligible at the cost of further weakening the compressibility. For the D1Q3 velocity set, such an equilibrium distribution is found and shown to be unique. Its sound propagation properties are found for both forced and free waves, with some generality beyond D1Q3. Finally, this equilibrium distribution is applied to a nonlinear acoustics simulation where both mechanisms of nonlinearity are simulated with good results. This represents an improvement on previous such simulations and proves that the compressibility of the method is still sufficiently strong even for nonlinear acoustics.

  4. Lattice Boltzmann method for bosons and fermions and the fourth-order Hermite polynomial expansion.

    PubMed

    Coelho, Rodrigo C V; Ilha, Anderson; Doria, Mauro M; Pereira, R M; Aibe, Valter Yoshihiko

    2014-04-01

    The Boltzmann equation with the Bhatnagar-Gross-Krook collision operator is considered for the Bose-Einstein and Fermi-Dirac equilibrium distribution functions. We show that the expansion of the microscopic velocity in terms of Hermite polynomials must be carried to the fourth order to correctly describe the energy equation. The viscosity and thermal coefficients, previously obtained by Yang et al. [Shi and Yang, J. Comput. Phys. 227, 9389 (2008); Yang and Hung, Phys. Rev. E 79, 056708 (2009)] through the Uehling-Uhlenbeck approach, are also derived here. Thus the construction of a lattice Boltzmann method for the quantum fluid is possible provided that the Bose-Einstein and Fermi-Dirac equilibrium distribution functions are expanded to fourth order in the Hermite polynomials.

  5. Nonlinear stability of the 1D Boltzmann equation in a periodic box

    NASA Astrophysics Data System (ADS)

    Wu, Kung-Chien

    2018-05-01

    We study the nonlinear stability of the Boltzmann equation in the 1D periodic box with size , where is the Knudsen number. The convergence rate is for small time region and exponential for large time region. Moreover, the exponential rate depends on the size of the domain (Knudsen number). This problem is highly nonlinear and hence we need more careful analysis to control the nonlinear term.

  6. Simulation of 2D rarefied gas flows based on the numerical solution of the Boltzmann equation

    NASA Astrophysics Data System (ADS)

    Poleshkin, Sergey O.; Malkov, Ewgenij A.; Kudryavtsev, Alexey N.; Shershnev, Anton A.; Bondar, Yevgeniy A.; Kohanchik, A. A.

    2017-10-01

    There are various methods for calculating rarefied gas flows, in particular, statistical methods and deterministic methods based on the finite-difference solutions of the Boltzmann nonlinear kinetic equation and on the solutions of model kinetic equations. There is no universal method; each has its disadvantages in terms of efficiency or accuracy. The choice of the method depends on the problem to be solved and on parameters of calculated flows. Qualitative theoretical arguments help to determine the range of parameters of effectively solved problems for each method; however, it is advisable to perform comparative tests of calculations of the classical problems performed by different methods and with different parameters to have quantitative confirmation of this reasoning. The paper provides the results of the calculations performed by the authors with the help of the Direct Simulation Monte Carlo method and finite-difference methods of solving the Boltzmann equation and model kinetic equations. Based on this comparison, conclusions are made on selecting a particular method for flow simulations in various ranges of flow parameters.

  7. Lattice Boltzmann model for high-order nonlinear partial differential equations

    NASA Astrophysics Data System (ADS)

    Chai, Zhenhua; He, Nanzhong; Guo, Zhaoli; Shi, Baochang

    2018-01-01

    In this paper, a general lattice Boltzmann (LB) model is proposed for the high-order nonlinear partial differential equation with the form ∂tϕ +∑k=1mαk∂xkΠk(ϕ ) =0 (1 ≤k ≤m ≤6 ), αk are constant coefficients, Πk(ϕ ) are some known differential functions of ϕ . As some special cases of the high-order nonlinear partial differential equation, the classical (m)KdV equation, KdV-Burgers equation, K (n ,n ) -Burgers equation, Kuramoto-Sivashinsky equation, and Kawahara equation can be solved by the present LB model. Compared to the available LB models, the most distinct characteristic of the present model is to introduce some suitable auxiliary moments such that the correct moments of equilibrium distribution function can be achieved. In addition, we also conducted a detailed Chapman-Enskog analysis, and found that the high-order nonlinear partial differential equation can be correctly recovered from the proposed LB model. Finally, a large number of simulations are performed, and it is found that the numerical results agree with the analytical solutions, and usually the present model is also more accurate than the existing LB models [H. Lai and C. Ma, Sci. China Ser. G 52, 1053 (2009), 10.1007/s11433-009-0149-3; H. Lai and C. Ma, Phys. A (Amsterdam) 388, 1405 (2009), 10.1016/j.physa.2009.01.005] for high-order nonlinear partial differential equations.

  8. Lattice Boltzmann model for high-order nonlinear partial differential equations.

    PubMed

    Chai, Zhenhua; He, Nanzhong; Guo, Zhaoli; Shi, Baochang

    2018-01-01

    In this paper, a general lattice Boltzmann (LB) model is proposed for the high-order nonlinear partial differential equation with the form ∂_{t}ϕ+∑_{k=1}^{m}α_{k}∂_{x}^{k}Π_{k}(ϕ)=0 (1≤k≤m≤6), α_{k} are constant coefficients, Π_{k}(ϕ) are some known differential functions of ϕ. As some special cases of the high-order nonlinear partial differential equation, the classical (m)KdV equation, KdV-Burgers equation, K(n,n)-Burgers equation, Kuramoto-Sivashinsky equation, and Kawahara equation can be solved by the present LB model. Compared to the available LB models, the most distinct characteristic of the present model is to introduce some suitable auxiliary moments such that the correct moments of equilibrium distribution function can be achieved. In addition, we also conducted a detailed Chapman-Enskog analysis, and found that the high-order nonlinear partial differential equation can be correctly recovered from the proposed LB model. Finally, a large number of simulations are performed, and it is found that the numerical results agree with the analytical solutions, and usually the present model is also more accurate than the existing LB models [H. Lai and C. Ma, Sci. China Ser. G 52, 1053 (2009)1672-179910.1007/s11433-009-0149-3; H. Lai and C. Ma, Phys. A (Amsterdam) 388, 1405 (2009)PHYADX0378-437110.1016/j.physa.2009.01.005] for high-order nonlinear partial differential equations.

  9. Matrix-valued Boltzmann equation for the nonintegrable Hubbard chain.

    PubMed

    Fürst, Martin L R; Mendl, Christian B; Spohn, Herbert

    2013-07-01

    The standard Fermi-Hubbard chain becomes nonintegrable by adding to the nearest neighbor hopping additional longer range hopping amplitudes. We assume that the quartic interaction is weak and investigate numerically the dynamics of the chain on the level of the Boltzmann type kinetic equation. Only the spatially homogeneous case is considered. We observe that the huge degeneracy of stationary states in the case of nearest neighbor hopping is lost and the convergence to the thermal Fermi-Dirac distribution is restored. The convergence to equilibrium is exponentially fast. However for small next-nearest neighbor hopping amplitudes one has a rapid relaxation towards the manifold of quasistationary states and slow relaxation to the final equilibrium state.

  10. Theory of the Lattice Boltzmann Equation: Symmetry properties of Discrete Velocity Sets

    NASA Technical Reports Server (NTRS)

    Rubinstein, Robert; Luo, Li-Shi

    2007-01-01

    In the lattice Boltzmann equation, continuous particle velocity space is replaced by a finite dimensional discrete set. The number of linearly independent velocity moments in a lattice Boltzmann model cannot exceed the number of discrete velocities. Thus, finite dimensionality introduces linear dependencies among the moments that do not exist in the exact continuous theory. Given a discrete velocity set, it is important to know to exactly what order moments are free of these dependencies. Elementary group theory is applied to the solution of this problem. It is found that by decomposing the velocity set into subsets that transform among themselves under an appropriate symmetry group, it becomes relatively straightforward to assess the behavior of moments in the theory. The construction of some standard two- and three-dimensional models is reviewed from this viewpoint, and procedures for constructing some new higher dimensional models are suggested.

  11. The GUP and quantum Raychaudhuri equation

    NASA Astrophysics Data System (ADS)

    Vagenas, Elias C.; Alasfar, Lina; Alsaleh, Salwa M.; Ali, Ahmed Farag

    2018-06-01

    In this paper, we compare the quantum corrections to the Schwarzschild black hole temperature due to quadratic and linear-quadratic generalised uncertainty principle, with the corrections from the quantum Raychaudhuri equation. The reason for this comparison is to connect the deformation parameters β0 and α0 with η which is the parameter that characterises the quantum Raychaudhuri equation. The derived relation between the parameters appears to depend on the relative scale of the system (black hole), which could be read as a beta function equation for the quadratic deformation parameter β0. This study shows a correspondence between the two phenomenological approaches and indicates that quantum Raychaudhuri equation implies the existence of a crystal-like structure of spacetime.

  12. Comment on ``Alternative approach to the solution of the dispersion relation for a generalized lattice Boltzmann equation''

    NASA Astrophysics Data System (ADS)

    Lallemand, Pierre; Luo, Li-Shi

    2008-12-01

    Recently Reis and Phillips [Phys. Rev. E 77, 026702 (2008)] proposed a perturbative method to solve the dispersion equation derived from the linearized lattice Boltzmann equation. We will demonstrate that the method proposed by Reis and Phillips is a reinvention of an existing method. We would also like to refute a number of claims made by Reis and Phillips.

  13. SMPBS: Web server for computing biomolecular electrostatics using finite element solvers of size modified Poisson-Boltzmann equation.

    PubMed

    Xie, Yang; Ying, Jinyong; Xie, Dexuan

    2017-03-30

    SMPBS (Size Modified Poisson-Boltzmann Solvers) is a web server for computing biomolecular electrostatics using finite element solvers of the size modified Poisson-Boltzmann equation (SMPBE). SMPBE not only reflects ionic size effects but also includes the classic Poisson-Boltzmann equation (PBE) as a special case. Thus, its web server is expected to have a broader range of applications than a PBE web server. SMPBS is designed with a dynamic, mobile-friendly user interface, and features easily accessible help text, asynchronous data submission, and an interactive, hardware-accelerated molecular visualization viewer based on the 3Dmol.js library. In particular, the viewer allows computed electrostatics to be directly mapped onto an irregular triangular mesh of a molecular surface. Due to this functionality and the fast SMPBE finite element solvers, the web server is very efficient in the calculation and visualization of electrostatics. In addition, SMPBE is reconstructed using a new objective electrostatic free energy, clearly showing that the electrostatics and ionic concentrations predicted by SMPBE are optimal in the sense of minimizing the objective electrostatic free energy. SMPBS is available at the URL: smpbs.math.uwm.edu © 2017 Wiley Periodicals, Inc. © 2017 Wiley Periodicals, Inc.

  14. Navier-Stokes Dynamics by a Discrete Boltzmann Model

    NASA Technical Reports Server (NTRS)

    Rubinstein, Robet

    2010-01-01

    This work investigates the possibility of particle-based algorithms for the Navier-Stokes equations and higher order continuum approximations of the Boltzmann equation; such algorithms would generalize the well-known Pullin scheme for the Euler equations. One such method is proposed in the context of a discrete velocity model of the Boltzmann equation. Preliminary results on shock structure are consistent with the expectation that the shock should be much broader than the near discontinuity predicted by the Pullin scheme, yet narrower than the prediction of the Boltzmann equation. We discuss the extension of this essentially deterministic method to a stochastic particle method that, like DSMC, samples the distribution function rather than resolving it completely.

  15. Kinetic analysis of thermally relativistic flow with dissipation. II. Relativistic Boltzmann equation versus its kinetic models

    NASA Astrophysics Data System (ADS)

    Yano, Ryosuke; Matsumoto, Jun; Suzuki, Kojiro

    2011-06-01

    Thermally relativistic flow with dissipation was analyzed by solving the rarefied supersonic flow of thermally relativistic matter around a triangle prism by Yano and Suzuki [Phys. Rev. DPRVDAQ1550-7998 83, 023517 (2011)10.1103/PhysRevD.83.023517], where the Anderson-Witting (AW) model was used as a solver. In this paper, we solve the same problem, which was analyzed by Yano and Suzuki, using the relativistic Boltzmann equation (RBE). To solve the RBE, the conventional direct simulation Monte Carlo method for the nonrelativistic Boltzmann equation is extended to a new direct simulation Monte Carlo method for the RBE. Additionally, we solve the modified Marle (MM) model proposed by Yano-Suzuki-Kuroda for comparisons. The solution of the thermally relativistic shock layer around the triangle prism obtained using the relativistic Boltzmann equation is considered by focusing on profiles of macroscopic quantities, such as the density, velocity, temperature, heat flux and dynamic pressure along the stagnation streamline (SSL). Differences among profiles of the number density, velocity and temperature along the SSL obtained using the RBE, the AW and MM. models are described in the framework of the relativistic Navier-Stokes-Fourier law. Finally, distribution functions on the SSL obtained using the RBE are compared with those obtained using the AW and MM models. The distribution function inside the shock wave obtained using the RBE does not indicate a bimodal form, which is obtained using the AW and MM models, but a smooth deceleration of thermally relativistic matter inside a shock wave.

  16. Duality Quantum Simulation of the Yang-Baxter Equation

    NASA Astrophysics Data System (ADS)

    Zheng, Chao; Wei, Shijie

    2018-04-01

    The Yang-Baxter equation has become a significant theoretical tool in a variety of areas of physics. It is desirable to investigate the quantum simulation of the Yang-Baxter equation itself, exploring the connections between quantum integrability and quantum information processing, in which the unity of both the Yang-Baxter equation system and its quantum entanglement should be kept as a whole. In this work, we propose a duality quantum simulation algorithm of the Yang-Baxter equation, which contains the Yang-Baxter system and an ancillary qubit. Contrasting to conventional methods in which the two hand sides of the equation are simulated separately, they are simulated simultaneously in this proposal. Consequently, it opens up a way to further investigate entanglements in a Yang-Baxter equation.

  17. Duality Quantum Simulation of the Yang-Baxter Equation

    NASA Astrophysics Data System (ADS)

    Zheng, Chao; Wei, Shijie

    2018-07-01

    The Yang-Baxter equation has become a significant theoretical tool in a variety of areas of physics. It is desirable to investigate the quantum simulation of the Yang-Baxter equation itself, exploring the connections between quantum integrability and quantum information processing, in which the unity of both the Yang-Baxter equation system and its quantum entanglement should be kept as a whole. In this work, we propose a duality quantum simulation algorithm of the Yang-Baxter equation, which contains the Yang-Baxter system and an ancillary qubit. Contrasting to conventional methods in which the two hand sides of the equation are simulated separately, they are simulated simultaneously in this proposal. Consequently, it opens up a way to further investigate entanglements in a Yang-Baxter equation.

  18. Involving the Navier-Stokes equations in the derivation of boundary conditions for the lattice Boltzmann method.

    PubMed

    Verschaeve, Joris C G

    2011-06-13

    By means of the continuity equation of the incompressible Navier-Stokes equations, additional physical arguments for the derivation of a formulation of the no-slip boundary condition for the lattice Boltzmann method for straight walls at rest are obtained. This leads to a boundary condition that is second-order accurate with respect to the grid spacing and conserves mass. In addition, the boundary condition is stable for relaxation frequencies close to two.

  19. Isotropic matrix elements of the collision integral for the Boltzmann equation

    NASA Astrophysics Data System (ADS)

    Ender, I. A.; Bakaleinikov, L. A.; Flegontova, E. Yu.; Gerasimenko, A. B.

    2017-09-01

    We have proposed an algorithm for constructing matrix elements of the collision integral for the nonlinear Boltzmann equation isotropic in velocities. These matrix elements have been used to start the recurrent procedure for calculating matrix elements of the velocity-nonisotropic collision integral described in our previous publication. In addition, isotropic matrix elements are of independent interest for calculating isotropic relaxation in a number of physical kinetics problems. It has been shown that the coefficients of expansion of isotropic matrix elements in Ω integrals are connected by the recurrent relations that make it possible to construct the procedure of their sequential determination.

  20. Quantum trajectories for time-dependent adiabatic master equations

    NASA Astrophysics Data System (ADS)

    Yip, Ka Wa; Albash, Tameem; Lidar, Daniel A.

    2018-02-01

    We describe a quantum trajectories technique for the unraveling of the quantum adiabatic master equation in Lindblad form. By evolving a complex state vector of dimension N instead of a complex density matrix of dimension N2, simulations of larger system sizes become feasible. The cost of running many trajectories, which is required to recover the master equation evolution, can be minimized by running the trajectories in parallel, making this method suitable for high performance computing clusters. In general, the trajectories method can provide up to a factor N advantage over directly solving the master equation. In special cases where only the expectation values of certain observables are desired, an advantage of up to a factor N2 is possible. We test the method by demonstrating agreement with direct solution of the quantum adiabatic master equation for 8-qubit quantum annealing examples. We also apply the quantum trajectories method to a 16-qubit example originally introduced to demonstrate the role of tunneling in quantum annealing, which is significantly more time consuming to solve directly using the master equation. The quantum trajectories method provides insight into individual quantum jump trajectories and their statistics, thus shedding light on open system quantum adiabatic evolution beyond the master equation.

  1. Nonlinear Boltzmann equation for the homogeneous isotropic case: Minimal deterministic Matlab program

    NASA Astrophysics Data System (ADS)

    Asinari, Pietro

    2010-10-01

    The homogeneous isotropic Boltzmann equation (HIBE) is a fundamental dynamic model for many applications in thermodynamics, econophysics and sociodynamics. Despite recent hardware improvements, the solution of the Boltzmann equation remains extremely challenging from the computational point of view, in particular by deterministic methods (free of stochastic noise). This work aims to improve a deterministic direct method recently proposed [V.V. Aristov, Kluwer Academic Publishers, 2001] for solving the HIBE with a generic collisional kernel and, in particular, for taking care of the late dynamics of the relaxation towards the equilibrium. Essentially (a) the original problem is reformulated in terms of particle kinetic energy (exact particle number and energy conservation during microscopic collisions) and (b) the computation of the relaxation rates is improved by the DVM-like correction, where DVM stands for Discrete Velocity Model (ensuring that the macroscopic conservation laws are exactly satisfied). Both these corrections make possible to derive very accurate reference solutions for this test case. Moreover this work aims to distribute an open-source program (called HOMISBOLTZ), which can be redistributed and/or modified for dealing with different applications, under the terms of the GNU General Public License. The program has been purposely designed in order to be minimal, not only with regards to the reduced number of lines (less than 1000), but also with regards to the coding style (as simple as possible). Program summaryProgram title: HOMISBOLTZ Catalogue identifier: AEGN_v1_0 Program summary URL:http://cpc.cs.qub.ac.uk/summaries/AEGN_v1_0.html Program obtainable from: CPC Program Library, Queen's University, Belfast, N. Ireland Licensing provisions: GNU General Public License No. of lines in distributed program, including test data, etc.: 23 340 No. of bytes in distributed program, including test data, etc.: 7 635 236 Distribution format: tar

  2. A new splitting scheme to the discrete Boltzmann equation for non-ideal gases on non-uniform meshes

    NASA Astrophysics Data System (ADS)

    Patel, Saumil; Lee, Taehun

    2016-12-01

    We present a novel numerical procedure for solving the discrete Boltzmann equations (DBE) on non-uniform meshes. Our scheme is based on the Strang splitting method where we seek to investigate two-phase flow applications. In this note, we investigate the onset of parasitic currents which arise in many computational two-phase algorithms. To the best of our knowledge, the results presented in this work show, for the first time, a spectral element discontinuous Galerkin (SEDG) discretization of a discrete Boltzmann equation which successfully eliminates parasitic currents on non-uniform meshes. With the hope that this technique can be used for applications in complex geometries, calculations are performed on non-uniform mesh distributions by using high-order (spectral), body-fitting quadrilateral elements. Validation and verification of our work is carried out by comparing results against the classical 2D Young-Laplace law problem for a static drop.

  3. Thermal transport at the nanoscale: A Fourier's law vs. phonon Boltzmann equation study

    NASA Astrophysics Data System (ADS)

    Kaiser, J.; Feng, T.; Maassen, J.; Wang, X.; Ruan, X.; Lundstrom, M.

    2017-01-01

    Steady-state thermal transport in nanostructures with dimensions comparable to the phonon mean-free-path is examined. Both the case of contacts at different temperatures with no internal heat generation and contacts at the same temperature with internal heat generation are considered. Fourier's law results are compared to finite volume method solutions of the phonon Boltzmann equation in the gray approximation. When the boundary conditions are properly specified, results obtained using Fourier's law without modifying the bulk thermal conductivity are in essentially exact quantitative agreement with the phonon Boltzmann equation in the ballistic and diffusive limits. The errors between these two limits are examined in this paper. For the four cases examined, the error in the apparent thermal conductivity as deduced from a correct application of Fourier's law is less than 6%. We also find that the Fourier's law results presented here are nearly identical to those obtained from a widely used ballistic-diffusive approach but analytically much simpler. Although limited to steady-state conditions with spatial variations in one dimension and to a gray model of phonon transport, the results show that Fourier's law can be used for linear transport from the diffusive to the ballistic limit. The results also contribute to an understanding of how heat transport at the nanoscale can be understood in terms of the conceptual framework that has been established for electron transport at the nanoscale.

  4. A discontinuous Poisson-Boltzmann equation with interfacial jump: homogenisation and residual error estimate.

    PubMed

    Fellner, Klemens; Kovtunenko, Victor A

    2016-01-01

    A nonlinear Poisson-Boltzmann equation with inhomogeneous Robin type boundary conditions at the interface between two materials is investigated. The model describes the electrostatic potential generated by a vector of ion concentrations in a periodic multiphase medium with dilute solid particles. The key issue stems from interfacial jumps, which necessitate discontinuous solutions to the problem. Based on variational techniques, we derive the homogenisation of the discontinuous problem and establish a rigorous residual error estimate up to the first-order correction.

  5. Decoupled scheme based on the Hermite expansion to construct lattice Boltzmann models for the compressible Navier-Stokes equations with arbitrary specific heat ratio.

    PubMed

    Hu, Kainan; Zhang, Hongwu; Geng, Shaojuan

    2016-10-01

    A decoupled scheme based on the Hermite expansion to construct lattice Boltzmann models for the compressible Navier-Stokes equations with arbitrary specific heat ratio is proposed. The local equilibrium distribution function including the rotational velocity of particle is decoupled into two parts, i.e., the local equilibrium distribution function of the translational velocity of particle and that of the rotational velocity of particle. From these two local equilibrium functions, two lattice Boltzmann models are derived via the Hermite expansion, namely one is in relation to the translational velocity and the other is connected with the rotational velocity. Accordingly, the distribution function is also decoupled. After this, the evolution equation is decoupled into the evolution equation of the translational velocity and that of the rotational velocity. The two evolution equations evolve separately. The lattice Boltzmann models used in the scheme proposed by this work are constructed via the Hermite expansion, so it is easy to construct new schemes of higher-order accuracy. To validate the proposed scheme, a one-dimensional shock tube simulation is performed. The numerical results agree with the analytical solutions very well.

  6. Decrease of Fisher information and the information geometry of evolution equations for quantum mechanical probability amplitudes.

    PubMed

    Cafaro, Carlo; Alsing, Paul M

    2018-04-01

    The relevance of the concept of Fisher information is increasing in both statistical physics and quantum computing. From a statistical mechanical standpoint, the application of Fisher information in the kinetic theory of gases is characterized by its decrease along the solutions of the Boltzmann equation for Maxwellian molecules in the two-dimensional case. From a quantum mechanical standpoint, the output state in Grover's quantum search algorithm follows a geodesic path obtained from the Fubini-Study metric on the manifold of Hilbert-space rays. Additionally, Grover's algorithm is specified by constant Fisher information. In this paper, we present an information geometric characterization of the oscillatory or monotonic behavior of statistically parametrized squared probability amplitudes originating from special functional forms of the Fisher information function: constant, exponential decay, and power-law decay. Furthermore, for each case, we compute both the computational speed and the availability loss of the corresponding physical processes by exploiting a convenient Riemannian geometrization of useful thermodynamical concepts. Finally, we briefly comment on the possibility of using the proposed methods of information geometry to help identify a suitable trade-off between speed and thermodynamic efficiency in quantum search algorithms.

  7. Decrease of Fisher information and the information geometry of evolution equations for quantum mechanical probability amplitudes

    NASA Astrophysics Data System (ADS)

    Cafaro, Carlo; Alsing, Paul M.

    2018-04-01

    The relevance of the concept of Fisher information is increasing in both statistical physics and quantum computing. From a statistical mechanical standpoint, the application of Fisher information in the kinetic theory of gases is characterized by its decrease along the solutions of the Boltzmann equation for Maxwellian molecules in the two-dimensional case. From a quantum mechanical standpoint, the output state in Grover's quantum search algorithm follows a geodesic path obtained from the Fubini-Study metric on the manifold of Hilbert-space rays. Additionally, Grover's algorithm is specified by constant Fisher information. In this paper, we present an information geometric characterization of the oscillatory or monotonic behavior of statistically parametrized squared probability amplitudes originating from special functional forms of the Fisher information function: constant, exponential decay, and power-law decay. Furthermore, for each case, we compute both the computational speed and the availability loss of the corresponding physical processes by exploiting a convenient Riemannian geometrization of useful thermodynamical concepts. Finally, we briefly comment on the possibility of using the proposed methods of information geometry to help identify a suitable trade-off between speed and thermodynamic efficiency in quantum search algorithms.

  8. A Unified Theory of Non-Ideal Gas Lattice Boltzmann Models

    NASA Technical Reports Server (NTRS)

    Luo, Li-Shi

    1998-01-01

    A non-ideal gas lattice Boltzmann model is directly derived, in an a priori fashion, from the Enskog equation for dense gases. The model is rigorously obtained by a systematic procedure to discretize the Enskog equation (in the presence of an external force) in both phase space and time. The lattice Boltzmann model derived here is thermodynamically consistent and is free of the defects which exist in previous lattice Boltzmann models for non-ideal gases. The existing lattice Boltzmann models for non-ideal gases are analyzed and compared with the model derived here.

  9. Heisenberg-Langevin versus quantum master equation

    NASA Astrophysics Data System (ADS)

    Boyanovsky, Daniel; Jasnow, David

    2017-12-01

    The quantum master equation is an important tool in the study of quantum open systems. It is often derived under a set of approximations, chief among them the Born (factorization) and Markov (neglect of memory effects) approximations. In this article we study the paradigmatic model of quantum Brownian motion of a harmonic oscillator coupled to a bath of oscillators with a Drude-Ohmic spectral density. We obtain analytically the exact solution of the Heisenberg-Langevin equations, with which we study correlation functions in the asymptotic stationary state. We compare the exact correlation functions to those obtained in the asymptotic long time limit with the quantum master equation in the Born approximation with and without the Markov approximation. In the latter case we implement a systematic derivative expansion that yields the exact asymptotic limit under the factorization approximation only. We find discrepancies that could be significant when the bandwidth of the bath Λ is much larger than the typical scales of the system. We study the exact interaction energy as a proxy for the correlations missed by the Born approximation and find that its dependence on Λ is similar to the discrepancy between the exact solution and that of the quantum master equation in the Born approximation. We quantify the regime of validity of the quantum master equation in the Born approximation with or without the Markov approximation in terms of the system's relaxation rate γ , its unrenormalized natural frequency Ω and Λ : γ /Ω ≪1 and also γ Λ /Ω2≪1 . The reliability of the Born approximation is discussed within the context of recent experimental settings and more general environments.

  10. Training Scalable Restricted Boltzmann Machines Using a Quantum Annealer

    NASA Astrophysics Data System (ADS)

    Kumar, V.; Bass, G.; Dulny, J., III

    2016-12-01

    Machine learning and the optimization involved therein is of critical importance for commercial and military applications. Due to the computational complexity of many-variable optimization, the conventional approach is to employ meta-heuristic techniques to find suboptimal solutions. Quantum Annealing (QA) hardware offers a completely novel approach with the potential to obtain significantly better solutions with large speed-ups compared to traditional computing. In this presentation, we describe our development of new machine learning algorithms tailored for QA hardware. We are training restricted Boltzmann machines (RBMs) using QA hardware on large, high-dimensional commercial datasets. Traditional optimization heuristics such as contrastive divergence and other closely related techniques are slow to converge, especially on large datasets. Recent studies have indicated that QA hardware when used as a sampler provides better training performance compared to conventional approaches. Most of these studies have been limited to moderately-sized datasets due to the hardware restrictions imposed by exisitng QA devices, which make it difficult to solve real-world problems at scale. In this work we develop novel strategies to circumvent this issue. We discuss scale-up techniques such as enhanced embedding and partitioned RBMs which allow large commercial datasets to be learned using QA hardware. We present our initial results obtained by training an RBM as an autoencoder on an image dataset. The results obtained so far indicate that the convergence rates can be improved significantly by increasing RBM network connectivity. These ideas can be readily applied to generalized Boltzmann machines and we are currently investigating this in an ongoing project.

  11. Lattice Boltzmann Equation On a 2D Rectangular Grid

    NASA Technical Reports Server (NTRS)

    Bouzidi, MHamed; DHumieres, Dominique; Lallemand, Pierre; Luo, Li-Shi; Bushnell, Dennis M. (Technical Monitor)

    2002-01-01

    We construct a multi-relaxation lattice Boltzmann model on a two-dimensional rectangular grid. The model is partly inspired by a previous work of Koelman to construct a lattice BGK model on a two-dimensional rectangular grid. The linearized dispersion equation is analyzed to obtain the constraints on the isotropy of the transport coefficients and Galilean invariance for various wave propagations in the model. The linear stability of the model is also studied. The model is numerically tested for three cases: (a) a vortex moving with a constant velocity on a mesh periodic boundary conditions; (b) Poiseuille flow with an arbitrasy inclined angle with respect to the lattice orientation: and (c) a cylinder &symmetrically placed in a channel. The numerical results of these tests are compared with either analytic solutions or the results obtained by other methods. Satisfactory results are obtained for the numerical simulations.

  12. Gas-kinetic unified algorithm for hypersonic flows covering various flow regimes solving Boltzmann model equation in nonequilibrium effect

    DOE Office of Scientific and Technical Information (OSTI.GOV)

    Li, Zhihui; Ma, Qiang; Wu, Junlin

    2014-12-09

    Based on the Gas-Kinetic Unified Algorithm (GKUA) directly solving the Boltzmann model equation, the effect of rotational non-equilibrium is investigated recurring to the kinetic Rykov model with relaxation property of rotational degrees of freedom. The spin movement of diatomic molecule is described by moment of inertia, and the conservation of total angle momentum is taken as a new Boltzmann collision invariant. The molecular velocity distribution function is integrated by the weight factor on the internal energy, and the closed system of two kinetic controlling equations is obtained with inelastic and elastic collisions. The optimization selection technique of discrete velocity ordinatemore » points and numerical quadrature rules for macroscopic flow variables with dynamic updating evolvement are developed to simulate hypersonic flows, and the gas-kinetic numerical scheme is constructed to capture the time evolution of the discretized velocity distribution functions. The gas-kinetic boundary conditions in thermodynamic non-equilibrium and numerical procedures are studied and implemented by directly acting on the velocity distribution function, and then the unified algorithm of Boltzmann model equation involving non-equilibrium effect is presented for the whole range of flow regimes. The hypersonic flows involving non-equilibrium effect are numerically simulated including the inner flows of shock wave structures in nitrogen with different Mach numbers of 1.5-Ma-25, the planar ramp flow with the whole range of Knudsen numbers of 0.0009-Kn-10 and the three-dimensional re-entering flows around tine double-cone body.« less

  13. ADAPTIVE FINITE ELEMENT MODELING TECHNIQUES FOR THE POISSON-BOLTZMANN EQUATION

    PubMed Central

    HOLST, MICHAEL; MCCAMMON, JAMES ANDREW; YU, ZEYUN; ZHOU, YOUNGCHENG; ZHU, YUNRONG

    2011-01-01

    We consider the design of an effective and reliable adaptive finite element method (AFEM) for the nonlinear Poisson-Boltzmann equation (PBE). We first examine the two-term regularization technique for the continuous problem recently proposed by Chen, Holst, and Xu based on the removal of the singular electrostatic potential inside biomolecules; this technique made possible the development of the first complete solution and approximation theory for the Poisson-Boltzmann equation, the first provably convergent discretization, and also allowed for the development of a provably convergent AFEM. However, in practical implementation, this two-term regularization exhibits numerical instability. Therefore, we examine a variation of this regularization technique which can be shown to be less susceptible to such instability. We establish a priori estimates and other basic results for the continuous regularized problem, as well as for Galerkin finite element approximations. We show that the new approach produces regularized continuous and discrete problems with the same mathematical advantages of the original regularization. We then design an AFEM scheme for the new regularized problem, and show that the resulting AFEM scheme is accurate and reliable, by proving a contraction result for the error. This result, which is one of the first results of this type for nonlinear elliptic problems, is based on using continuous and discrete a priori L∞ estimates to establish quasi-orthogonality. To provide a high-quality geometric model as input to the AFEM algorithm, we also describe a class of feature-preserving adaptive mesh generation algorithms designed specifically for constructing meshes of biomolecular structures, based on the intrinsic local structure tensor of the molecular surface. All of the algorithms described in the article are implemented in the Finite Element Toolkit (FETK), developed and maintained at UCSD. The stability advantages of the new regularization scheme

  14. Maximum-entropy reconstruction method for moment-based solution of the Boltzmann equation

    NASA Astrophysics Data System (ADS)

    Summy, Dustin; Pullin, Dale

    2013-11-01

    We describe a method for a moment-based solution of the Boltzmann equation. This starts with moment equations for a 10 + 9 N , N = 0 , 1 , 2 . . . -moment representation. The partial-differential equations (PDEs) for these moments are unclosed, containing both higher-order moments and molecular-collision terms. These are evaluated using a maximum-entropy construction of the velocity distribution function f (c , x , t) , using the known moments, within a finite-box domain of single-particle-velocity (c) space. Use of a finite-domain alleviates known problems (Junk and Unterreiter, Continuum Mech. Thermodyn., 2002) concerning existence and uniqueness of the reconstruction. Unclosed moments are evaluated with quadrature while collision terms are calculated using a Monte-Carlo method. This allows integration of the moment PDEs in time. Illustrative examples will include zero-space- dimensional relaxation of f (c , t) from a Mott-Smith-like initial condition toward equilibrium and one-space dimensional, finite Knudsen number, planar Couette flow. Comparison with results using the direct-simulation Monte-Carlo method will be presented.

  15. Continuous surface force based lattice Boltzmann equation method for simulating thermocapillary flow

    NASA Astrophysics Data System (ADS)

    Zheng, Lin; Zheng, Song; Zhai, Qinglan

    2016-02-01

    In this paper, we extend a lattice Boltzmann equation (LBE) with continuous surface force (CSF) to simulate thermocapillary flows. The model is designed on our previous CSF LBE for athermal two phase flow, in which the interfacial tension forces and the Marangoni stresses as the results of the interface interactions between different phases are described by a conception of CSF. In this model, the sharp interfaces between different phases are separated by a narrow transition layers, and the kinetics and morphology evolution of phase separation would be characterized by an order parameter via Cahn-Hilliard equation which is solved in the frame work of LBE. The scalar convection-diffusion equation for temperature field is resolved by thermal LBE. The models are validated by thermal two layered Poiseuille flow, and two superimposed planar fluids at negligibly small Reynolds and Marangoni numbers for the thermocapillary driven convection, which have analytical solutions for the velocity and temperature. Then thermocapillary migration of two/three dimensional deformable droplet are simulated. Numerical results show that the predictions of present LBE agreed with the analytical solution/other numerical results.

  16. Boundary transfer matrices and boundary quantum KZ equations

    NASA Astrophysics Data System (ADS)

    Vlaar, Bart

    2015-07-01

    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.

  17. Coupling lattice Boltzmann and continuum equations for flow and reactive transport in porous media.

    DOE Office of Scientific and Technical Information (OSTI.GOV)

    Coon, Ethan; Porter, Mark L.; Kang, Qinjun

    2012-06-18

    In spatially and temporally localized instances, capturing sub-reservoir scale information is necessary. Capturing sub-reservoir scale information everywhere is neither necessary, nor computationally possible. The lattice Boltzmann Method for solving pore-scale systems. At the pore-scale, LBM provides an extremely scalable, efficient way of solving Navier-Stokes equations on complex geometries. Coupling pore-scale and continuum scale systems via domain decomposition. By leveraging the interpolations implied by pore-scale and continuum scale discretizations, overlapping Schwartz domain decomposition is used to ensure continuity of pressure and flux. This approach is demonstrated on a fractured medium, in which Navier-Stokes equations are solved within the fracture while Darcy'smore » equation is solved away from the fracture Coupling reactive transport to pore-scale flow simulators allows hybrid approaches to be extended to solve multi-scale reactive transport.« less

  18. Multiple-Relaxation-Time Lattice Boltzmann Models in 3D

    NASA Technical Reports Server (NTRS)

    dHumieres, Dominique; Ginzburg, Irina; Krafczyk, Manfred; Lallemand, Pierre; Luo, Li-Shi; Bushnell, Dennis M. (Technical Monitor)

    2002-01-01

    This article provides a concise exposition of the multiple-relaxation-time lattice Boltzmann equation, with examples of fifteen-velocity and nineteen-velocity models in three dimensions. Simulation of a diagonally lid-driven cavity flow in three dimensions at Re=500 and 2000 is performed. The results clearly demonstrate the superior numerical stability of the multiple-relaxation-time lattice Boltzmann equation over the popular lattice Bhatnagar-Gross-Krook equation.

  19. L{sup 2}-stability of the Vlasov-Maxwell-Boltzmann system near global Maxwellians

    DOE Office of Scientific and Technical Information (OSTI.GOV)

    Ha, Seung-Yeal, E-mail: syha@snu.ac.kr; Xiao, Qinghua, E-mail: pdexqh@hotmail.com; Xiong, Linjie, E-mail: xlj@whu.edu.cn

    2013-12-15

    We present a L{sup 2}-stability theory of the Vlasov-Maxwell-Boltzmann system for the two-species collisional plasma. We show that in a perturbative regime of a global Maxwellian, the L{sup 2}-distance between two strong solutions can be controlled by that between initial data in a Lipschitz manner. Our stability result extends earlier results [Ha, S.-Y. and Xiao, Q.-H., “A revisiting to the L{sup 2}-stability theory of the Boltzmann equation near global Maxwellians,” (submitted) and Ha, S.-Y., Yang, X.-F., and Yun, S.-B., “L{sup 2} stability theory of the Boltzmann equation near a global Maxwellian,” Arch. Ration. Mech. Anal. 197, 657–688 (2010)] on themore » L{sup 2}-stability of the Boltzmann equation to the Boltzmann equation coupled with self-consistent external forces. As a direct application of our stability result, we show that classical solutions in Duan et al. [“Optimal large-time behavior of the Vlasov-Maxwell-Boltzmann system in the whole space,” Commun. Pure Appl. Math. 24, 1497–1546 (2011)] and Guo [“The Vlasov-Maxwell-Boltzmann system near Maxwellians,” Invent. Math. 153(3), 593–630 (2003)] satisfy a uniform L{sup 2}-stability estimate. This is the first result on the L{sup 2}-stability of the Boltzmann equation coupled with self-consistent field equations in three dimensions.« less

  20. Recurrent procedure for constructing nonisotropic matrix elements of the collision integral of the nonlinear Boltzmann equation

    NASA Astrophysics Data System (ADS)

    Ender, I. A.; Bakaleinikov, L. A.; Flegontova, E. Yu.; Gerasimenko, A. B.

    2017-08-01

    We have proposed an algorithm for the sequential construction of nonisotropic matrix elements of the collision integral, which are required to solve the nonlinear Boltzmann equation using the moments method. The starting elements of the matrix are isotropic and assumed to be known. The algorithm can be used for an arbitrary law of interactions for any ratio of the masses of colliding particles.

  1. Revisiting Wiedemann-Franz law through Boltzmann transport equations and ab-initio density functional theory

    NASA Astrophysics Data System (ADS)

    Nag, Abhinav; Kumari, Anuja; Kumar, Jagdish

    2018-05-01

    We have investigated structural, electronic and transport properties of the alkali metals using ab-initio density functional theory. The electron energy dispersions are found parabolic free electron like which is expected for alkali metals. The lattice constants for all the studied metals are also in good agreement within 98% with experiments. We have further computed their transport properties using semi-classical Boltzmann transport equations with special focus on electrical and thermal conductivity. Our objective was to obtain Wiedemann-Franz law and hence Lorenz number. The motivation to do these calculations is to see that how the incorporation of different interactions such as electron-lattice, electron-electron interaction affect the Wiedeman-Franz law. By solving Boltzmann transport equations, we have obtained electrical conductivity (σ/τ) and thermal conductivity (κ0 /τ) at different temperatures and then calculated Lorenz number using L = κ0 /(σT). The obtained value of Lorenz number has been found to match with value derived for free electron Fermi gas 2.44× 10-8 WΩK-2. Our results prove that the Wiedemann-Franz law as derived for free electron gas does not change much for alkali metals, even when one incorporates interaction of electrons with atomic nuclei and other electrons. However, at lower temperatures, the Lorenz number, was found to be deviating from its theoretical value.

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

    PubMed

    Li, Ming

    2013-01-01

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

  3. High-order regularization in lattice-Boltzmann equations

    NASA Astrophysics Data System (ADS)

    Mattila, Keijo K.; Philippi, Paulo C.; Hegele, Luiz A.

    2017-04-01

    A lattice-Boltzmann equation (LBE) is the discrete counterpart of a continuous kinetic model. It can be derived using a Hermite polynomial expansion for the velocity distribution function. Since LBEs are characterized by discrete, finite representations of the microscopic velocity space, the expansion must be truncated and the appropriate order of truncation depends on the hydrodynamic problem under investigation. Here we consider a particular truncation where the non-equilibrium distribution is expanded on a par with the equilibrium distribution, except that the diffusive parts of high-order non-equilibrium moments are filtered, i.e., only the corresponding advective parts are retained after a given rank. The decomposition of moments into diffusive and advective parts is based directly on analytical relations between Hermite polynomial tensors. The resulting, refined regularization procedure leads to recurrence relations where high-order non-equilibrium moments are expressed in terms of low-order ones. The procedure is appealing in the sense that stability can be enhanced without local variation of transport parameters, like viscosity, or without tuning the simulation parameters based on embedded optimization steps. The improved stability properties are here demonstrated using the perturbed double periodic shear layer flow and the Sod shock tube problem as benchmark cases.

  4. Electroosmotic flow and mixing in microchannels with the lattice Boltzmann method

    NASA Astrophysics Data System (ADS)

    Tang, G. H.; Li, Zhuo; Wang, J. K.; He, Y. L.; Tao, W. Q.

    2006-11-01

    Understanding the electroosmotic flow in microchannels is of both fundamental and practical significance for the design and optimization of various microfluidic devices to control fluid motion. In this paper, a lattice Boltzmann equation, which recovers the nonlinear Poisson-Boltzmann equation, is used to solve the electric potential distribution in the electrolytes, and another lattice Boltzmann equation, which recovers the Navier-Stokes equation including the external force term, is used to solve the velocity fields. The method is validated by the electric potential distribution in the electrolytes and the pressure driven pulsating flow. Steady-state and pulsating electroosmotic flows in two-dimensional parallel uniform and nonuniform charged microchannels are studied with this lattice Boltzmann method. The simulation results show that the heterogeneous surface potential distribution and the electroosmotic pulsating flow can induce chaotic advection and thus enhance the mixing in microfluidic systems efficiently.

  5. Fast Maximum Entropy Moment Closure Approach to Solving the Boltzmann Equation

    NASA Astrophysics Data System (ADS)

    Summy, Dustin; Pullin, Dale

    2015-11-01

    We describe a method for a moment-based solution of the Boltzmann Equation (BE). This is applicable to an arbitrary set of velocity moments whose transport is governed by partial-differential equations (PDEs) derived from the BE. The equations are unclosed, containing both higher-order moments and molecular-collision terms. These are evaluated using a maximum-entropy reconstruction of the velocity distribution function f (c , x , t) , from the known moments, within a finite-box domain of single-particle velocity (c) space. Use of a finite-domain alleviates known problems (Junk and Unterreiter, Continuum Mech. Thermodyn., 2002) concerning existence and uniqueness of the reconstruction. Unclosed moments are evaluated with quadrature while collision terms are calculated using any desired method. This allows integration of the moment PDEs in time. The high computational cost of the general method is greatly reduced by careful choice of the velocity moments, allowing the necessary integrals to be reduced from three- to one-dimensional in the case of strictly 1D flows. A method to extend this enhancement to fully 3D flows is discussed. Comparison with relaxation and shock-wave problems using the DSMC method will be presented. Partially supported by NSF grant DMS-1418903.

  6. Thermodynamics of Highly Concentrated Aqueous Electrolytes: Based on Boltzmann's eponymous equation

    DOE Office of Scientific and Technical Information (OSTI.GOV)

    Ally, Moonis Raza

    This sharply focused book invites the reader to explore the chemical thermodynamics of highly concentrated aqueous electrolytes from a different vantage point than traditional methods. The book's foundation is deeply rooted in Ludwig Boltzmann's eponymous equation. The pathway from micro to macro thermodynamics is explained heuristically, in a step-by-step approach. Concepts and mathematical formalism are explained in detail to captivate and maintain interest as the algebra twists and turns. Every significant result is derived in a lucid and piecemeal fashion. Application of the theory is exemplified with examples. It is amazing to realize that Boltamann's simple equation contains sufficient informationmore » from which such an elaborate theory can emerge. This book is suitable for undergraduate and graduate level classes in chemical engineering, chemistry, geochemistry, environmental sciences, and those studying aerosol particles in the troposphere. Students interested in understanding how thermodynamic theories may be developed would be inspired by the methodology. The author wishes that readers get as much excitement reading this book as he did writing it.« less

  7. The electron Boltzmann equation in a plasma generated by fission fragments

    NASA Technical Reports Server (NTRS)

    Hassan, H. A.; Deese, J. E.

    1976-01-01

    A Boltzmann equation formulation is presented for the determination of the electron distribution function in a plasma generated by fission fragments. The formulation takes into consideration ambipolar diffusion, elastic and inelastic collisions, recombination and ionization, and allows for the fact that the primary electrons are not monoenergetic. Calculations for He in a tube coated with fissionable material show that, over a wide pressure and neutron flux range, the distribution function is non-Maxwellian, but the electrons are essentially thermal. Moreover, about a third of the energy of the primary electrons is transferred into the inelastic levels of He. This fraction of energy transfer is almost independent of pressure and neutron flux but increases sharply in the presence of a sustainer electric field.

  8. Hierarchical Boltzmann simulations and model error estimation

    NASA Astrophysics Data System (ADS)

    Torrilhon, Manuel; Sarna, Neeraj

    2017-08-01

    A hierarchical simulation approach for Boltzmann's equation should provide a single numerical framework in which a coarse representation can be used to compute gas flows as accurately and efficiently as in computational fluid dynamics, but a subsequent refinement allows to successively improve the result to the complete Boltzmann result. We use Hermite discretization, or moment equations, for the steady linearized Boltzmann equation for a proof-of-concept of such a framework. All representations of the hierarchy are rotationally invariant and the numerical method is formulated on fully unstructured triangular and quadrilateral meshes using a implicit discontinuous Galerkin formulation. We demonstrate the performance of the numerical method on model problems which in particular highlights the relevance of stability of boundary conditions on curved domains. The hierarchical nature of the method allows also to provide model error estimates by comparing subsequent representations. We present various model errors for a flow through a curved channel with obstacles.

  9. Derivation of a generalized Schrödinger equation from the theory of scale relativity

    NASA Astrophysics Data System (ADS)

    Chavanis, Pierre-Henri

    2017-06-01

    Using Nottale's theory of scale relativity relying on a fractal space-time, we derive a generalized Schrödinger equation taking into account the interaction of the system with the external environment. This equation describes the irreversible evolution of the system towards a static quantum state. We first interpret the scale-covariant equation of dynamics stemming from Nottale's theory as a hydrodynamic viscous Burgers equation for a potential flow involving a complex velocity field and an imaginary viscosity. We show that the Schrödinger equation can be directly obtained from this equation by performing a Cole-Hopf transformation equivalent to the WKB transformation. We then introduce a friction force proportional and opposite to the complex velocity in the scale-covariant equation of dynamics in a way that preserves the local conservation of the normalization condition. We find that the resulting generalized Schrödinger equation, or the corresponding fluid equations obtained from the Madelung transformation, involve not only a damping term but also an effective thermal term. The friction coefficient and the temperature are related to the real and imaginary parts of the complex friction coefficient in the scale-covariant equation of dynamics. This may be viewed as a form of fluctuation-dissipation theorem. We show that our generalized Schrödinger equation satisfies an H-theorem for the quantum Boltzmann free energy. As a result, the probability distribution relaxes towards an equilibrium state which can be viewed as a Boltzmann distribution including a quantum potential. We propose to apply this generalized Schrödinger equation to dark matter halos in the Universe, possibly made of self-gravitating Bose-Einstein condensates.

  10. Poisson-Boltzmann versus Size-Modified Poisson-Boltzmann Electrostatics Applied to Lipid Bilayers.

    PubMed

    Wang, Nuo; Zhou, Shenggao; Kekenes-Huskey, Peter M; Li, Bo; McCammon, J Andrew

    2014-12-26

    Mean-field methods, such as the Poisson-Boltzmann equation (PBE), are often used to calculate the electrostatic properties of molecular systems. In the past two decades, an enhancement of the PBE, the size-modified Poisson-Boltzmann equation (SMPBE), has been reported. Here, the PBE and the SMPBE are reevaluated for realistic molecular systems, namely, lipid bilayers, under eight different sets of input parameters. The SMPBE appears to reproduce the molecular dynamics simulation results better than the PBE only under specific parameter sets, but in general, it performs no better than the Stern layer correction of the PBE. These results emphasize the need for careful discussions of the accuracy of mean-field calculations on realistic systems with respect to the choice of parameters and call for reconsideration of the cost-efficiency and the significance of the current SMPBE formulation.

  11. Quantum Hamilton equations of motion for bound states of one-dimensional quantum systems

    NASA Astrophysics Data System (ADS)

    Köppe, J.; Patzold, M.; Grecksch, W.; Paul, W.

    2018-06-01

    On the basis of Nelson's stochastic mechanics derivation of the Schrödinger equation, a formal mathematical structure of non-relativistic quantum mechanics equivalent to the one in classical analytical mechanics has been established in the literature. We recently were able to augment this structure by deriving quantum Hamilton equations of motion by finding the Nash equilibrium of a stochastic optimal control problem, which is the generalization of Hamilton's principle of classical mechanics to quantum systems. We showed that these equations allow a description and numerical determination of the ground state of quantum problems without using the Schrödinger equation. We extend this approach here to deliver the complete discrete energy spectrum and related eigenfunctions for bound states of one-dimensional stationary quantum systems. We exemplify this analytically for the one-dimensional harmonic oscillator and numerically by analyzing a quartic double-well potential, a model of broad importance in many areas of physics. We furthermore point out a relation between the tunnel splitting of such models and mean first passage time concepts applied to Nelson's diffusion paths in the ground state.

  12. almaBTE : A solver of the space-time dependent Boltzmann transport equation for phonons in structured materials

    NASA Astrophysics Data System (ADS)

    Carrete, Jesús; Vermeersch, Bjorn; Katre, Ankita; van Roekeghem, Ambroise; Wang, Tao; Madsen, Georg K. H.; Mingo, Natalio

    2017-11-01

    almaBTE is a software package that solves the space- and time-dependent Boltzmann transport equation for phonons, using only ab-initio calculated quantities as inputs. The program can predictively tackle phonon transport in bulk crystals and alloys, thin films, superlattices, and multiscale structures with size features in the nm- μm range. Among many other quantities, the program can output thermal conductances and effective thermal conductivities, space-resolved average temperature profiles, and heat-current distributions resolved in frequency and space. Its first-principles character makes almaBTE especially well suited to investigate novel materials and structures. This article gives an overview of the program structure and presents illustrative examples for some of its uses. PROGRAM SUMMARY Program Title:almaBTE Program Files doi:http://dx.doi.org/10.17632/8tfzwgtp73.1 Licensing provisions: Apache License, version 2.0 Programming language: C++ External routines/libraries: BOOST, MPI, Eigen, HDF5, spglib Nature of problem: Calculation of temperature profiles, thermal flux distributions and effective thermal conductivities in structured systems where heat is carried by phonons Solution method: Solution of linearized phonon Boltzmann transport equation, Variance-reduced Monte Carlo

  13. A Lattice Boltzmann Method for Turbomachinery Simulations

    NASA Technical Reports Server (NTRS)

    Hsu, A. T.; Lopez, I.

    2003-01-01

    Lattice Boltzmann (LB) Method is a relatively new method for flow simulations. The start point of LB method is statistic mechanics and Boltzmann equation. The LB method tries to set up its model at molecular scale and simulate the flow at macroscopic scale. LBM has been applied to mostly incompressible flows and simple geometry.

  14. Studying the validity of relativistic hydrodynamics with a new exact solution of the Boltzmann equation

    NASA Astrophysics Data System (ADS)

    Denicol, Gabriel; Heinz, Ulrich; Martinez, Mauricio; Noronha, Jorge; Strickland, Michael

    2014-12-01

    We present an exact solution to the Boltzmann equation which describes a system undergoing boost-invariant longitudinal and azimuthally symmetric radial expansion for arbitrary shear viscosity to entropy density ratio. This new solution is constructed by considering the conformal map between Minkowski space and the direct product of three-dimensional de Sitter space with a line. The resulting solution respects S O (3 )q⊗S O (1 ,1 )⊗Z2 symmetry. We compare the exact kinetic solution with exact solutions of the corresponding macroscopic equations that were obtained from the kinetic theory in ideal and second-order viscous hydrodynamic approximations. The macroscopic solutions are obtained in de Sitter space and are subject to the same symmetries used to obtain the exact kinetic solution.

  15. Comparison of the Nernst-Planck model and the Poisson-Boltzmann model for electroosmotic flows in microchannels.

    PubMed

    Park, H M; Lee, J S; Kim, T W

    2007-11-15

    In the analysis of electroosmotic flows, the internal electric potential is usually modeled by the Poisson-Boltzmann equation. The Poisson-Boltzmann equation is derived from the assumption of thermodynamic equilibrium where the ionic distributions are not affected by fluid flows. Although this is a reasonable assumption for steady electroosmotic flows through straight microchannels, there are some important cases where convective transport of ions has nontrivial effects. In these cases, it is necessary to adopt the Nernst-Planck equation instead of the Poisson-Boltzmann equation to model the internal electric field. In the present work, the predictions of the Nernst-Planck equation are compared with those of the Poisson-Boltzmann equation for electroosmotic flows in various microchannels where the convective transport of ions is not negligible.

  16. Gas-kinetic theory and Boltzmann equation of share price within an equilibrium market hypothesis and ad hoc strategy

    NASA Astrophysics Data System (ADS)

    Ausloos, M.

    2000-09-01

    Recent observations have indicated that the traditional equilibrium market hypothesis (EMH; also known as Efficient Market Hypothesis) is unrealistic. It is shown here that it is the analog of a Boltzmann equation in physics, thus having some bad properties of mean-field approximations like a Gaussian distribution of price fluctuations. A kinetic theory for prices can be simply derived, considering in a first approach that market actors have all identical relaxation times, and solved within a Chapman-Enskog like formalism. In closing the set of equations, (i) an equation of state with a pressure and (ii) the equilibrium (isothermal) equation for the price (taken as the order parameter) of a stock as a function of the volume of money available are obtained.

  17. Approximation of Quantum Stochastic Differential Equations for Input-Output Model Reduction

    DTIC Science & Technology

    2016-02-25

    Approximation of Quantum Stochastic Differential Equations for Input-Output Model Reduction We have completed a short program of theoretical research...on dimensional reduction and approximation of models based on quantum stochastic differential equations. Our primary results lie in the area of...2211 quantum probability, quantum stochastic differential equations REPORT DOCUMENTATION PAGE 11. SPONSOR/MONITOR’S REPORT NUMBER(S) 10. SPONSOR

  18. A simple Boltzmann transport equation for ballistic to diffusive transient heat transport

    DOE Office of Scientific and Technical Information (OSTI.GOV)

    Maassen, Jesse, E-mail: jmaassen@purdue.edu; Lundstrom, Mark

    2015-04-07

    Developing simplified, but accurate, theoretical approaches to treat heat transport on all length and time scales is needed to further enable scientific insight and technology innovation. Using a simplified form of the Boltzmann transport equation (BTE), originally developed for electron transport, we demonstrate how ballistic phonon effects and finite-velocity propagation are easily and naturally captured. We show how this approach compares well to the phonon BTE, and readily handles a full phonon dispersion and energy-dependent mean-free-path. This study of transient heat transport shows (i) how fundamental temperature jumps at the contacts depend simply on the ballistic thermal resistance, (ii) thatmore » phonon transport at early times approach the ballistic limit in samples of any length, and (iii) perceived reductions in heat conduction, when ballistic effects are present, originate from reductions in temperature gradient. Importantly, this framework can be recast exactly as the Cattaneo and hyperbolic heat equations, and we discuss how the key to capturing ballistic heat effects is to use the correct physical boundary conditions.« less

  19. A note on Boltzmann brains

    DOE PAGES

    Nomura, Yasunori

    2015-08-14

    Understanding the observed arrow of time is equivalent, under general assumptions, to explaining why Boltzmann brains do not overwhelm ordinary observers. It is usually thought that this provides a condition on the decay rate of every cosmologically accessible de Sitter vacuum, and that this condition is determined by the production rate of Boltzmann brains calculated using semiclassical theory built on each such vacuum. Here, we argue, based on a recently developed picture of microscopic quantum gravitational degrees of freedom, that this thinking needs to be modified. In particular, depending on the structure of the fundamental theory, the decay rate ofmore » a de Sitter vacuum may not have to satisfy any condition except for the one imposed by the Poincaré recurrence. Finally, the framework discussed here also addresses the question of whether a Minkowski vacuum may produce Boltzmann brains.« less

  20. Applications of MMPBSA to Membrane Proteins I: Efficient Numerical Solutions of Periodic Poisson-Boltzmann Equation

    PubMed Central

    Botello-Smith, Wesley M.; Luo, Ray

    2016-01-01

    Continuum solvent models have been widely used in biomolecular modeling applications. Recently much attention has been given to inclusion of implicit membrane into existing continuum Poisson-Boltzmann solvent models to extend their applications to membrane systems. Inclusion of an implicit membrane complicates numerical solutions of the underlining Poisson-Boltzmann equation due to the dielectric inhomogeneity on the boundary surfaces of a computation grid. This can be alleviated by the use of the periodic boundary condition, a common practice in electrostatic computations in particle simulations. The conjugate gradient and successive over-relaxation methods are relatively straightforward to be adapted to periodic calculations, but their convergence rates are quite low, limiting their applications to free energy simulations that require a large number of conformations to be processed. To accelerate convergence, the Incomplete Cholesky preconditioning and the geometric multi-grid methods have been extended to incorporate periodicity for biomolecular applications. Impressive convergence behaviors were found as in the previous applications of these numerical methods to tested biomolecules and MMPBSA calculations. PMID:26389966

  1. 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

  2. On Stable Wall Boundary Conditions for the Hermite Discretization of the Linearised Boltzmann Equation

    NASA Astrophysics Data System (ADS)

    Sarna, Neeraj; Torrilhon, Manuel

    2018-01-01

    We define certain criteria, using the characteristic decomposition of the boundary conditions and energy estimates, which a set of stable boundary conditions for a linear initial boundary value problem, involving a symmetric hyperbolic system, must satisfy. We first use these stability criteria to show the instability of the Maxwell boundary conditions proposed by Grad (Commun Pure Appl Math 2(4):331-407, 1949). We then recognise a special block structure of the moment equations which arises due to the recursion relations and the orthogonality of the Hermite polynomials; the block structure will help us in formulating stable boundary conditions for an arbitrary order Hermite discretization of the Boltzmann equation. The formulation of stable boundary conditions relies upon an Onsager matrix which will be constructed such that the newly proposed boundary conditions stay close to the Maxwell boundary conditions at least in the lower order moments.

  3. Unified implicit kinetic scheme for steady multiscale heat transfer based on the phonon Boltzmann transport equation

    NASA Astrophysics Data System (ADS)

    Zhang, Chuang; Guo, Zhaoli; Chen, Songze

    2017-12-01

    An implicit kinetic scheme is proposed to solve the stationary phonon Boltzmann transport equation (BTE) for multiscale heat transfer problem. Compared to the conventional discrete ordinate method, the present method employs a macroscopic equation to accelerate the convergence in the diffusive regime. The macroscopic equation can be taken as a moment equation for phonon BTE. The heat flux in the macroscopic equation is evaluated from the nonequilibrium distribution function in the BTE, while the equilibrium state in BTE is determined by the macroscopic equation. These two processes exchange information from different scales, such that the method is applicable to the problems with a wide range of Knudsen numbers. Implicit discretization is implemented to solve both the macroscopic equation and the BTE. In addition, a memory reduction technique, which is originally developed for the stationary kinetic equation, is also extended to phonon BTE. Numerical comparisons show that the present scheme can predict reasonable results both in ballistic and diffusive regimes with high efficiency, while the memory requirement is on the same order as solving the Fourier law of heat conduction. The excellent agreement with benchmark and the rapid converging history prove that the proposed macro-micro coupling is a feasible solution to multiscale heat transfer problems.

  4. The linear Boltzmann equation in slab geometry - Development and verification of a reliable and efficient solution

    NASA Technical Reports Server (NTRS)

    Stamnes, K.; Lie-Svendsen, O.; Rees, M. H.

    1991-01-01

    The linear Boltzmann equation can be cast in a form mathematically identical to the radiation-transport equation. A multigroup procedure is used to reduce the energy (or velocity) dependence of the transport equation to a series of one-speed problems. Each of these one-speed problems is equivalent to the monochromatic radiative-transfer problem, and existing software is used to solve this problem in slab geometry. The numerical code conserves particles in elastic collisions. Generic examples are provided to illustrate the applicability of this approach. Although this formalism can, in principle, be applied to a variety of test particle or linearized gas dynamics problems, it is particularly well-suited to study the thermalization of suprathermal particles interacting with a background medium when the thermal motion of the background cannot be ignored. Extensions of the formalism to include external forces and spherical geometry are also feasible.

  5. Electrostatic forces in the Poisson-Boltzmann systems

    NASA Astrophysics Data System (ADS)

    Xiao, Li; Cai, Qin; Ye, Xiang; Wang, Jun; Luo, Ray

    2013-09-01

    Continuum modeling of electrostatic interactions based upon numerical solutions of the Poisson-Boltzmann equation has been widely used in structural and functional analyses of biomolecules. A limitation of the numerical strategies is that it is conceptually difficult to incorporate these types of models into molecular mechanics simulations, mainly because of the issue in assigning atomic forces. In this theoretical study, we first derived the Maxwell stress tensor for molecular systems obeying the full nonlinear Poisson-Boltzmann equation. We further derived formulations of analytical electrostatic forces given the Maxwell stress tensor and discussed the relations of the formulations with those published in the literature. We showed that the formulations derived from the Maxwell stress tensor require a weaker condition for its validity, applicable to nonlinear Poisson-Boltzmann systems with a finite number of singularities such as atomic point charges and the existence of discontinuous dielectric as in the widely used classical piece-wise constant dielectric models.

  6. Lattice Boltzmann simulation of antiplane shear loading of a stationary crack

    NASA Astrophysics Data System (ADS)

    Schlüter, Alexander; Kuhn, Charlotte; Müller, Ralf

    2018-01-01

    In this work, the lattice Boltzmann method is applied to study the dynamic behaviour of linear elastic solids under antiplane shear deformation. In this case, the governing set of partial differential equations reduces to a scalar wave equation for the out of plane displacement in a two dimensional domain. The lattice Boltzmann approach developed by Guangwu (J Comput Phys 161(1):61-69, 2000) in 2006 is used to solve the problem numerically. Some aspects of the scheme are highlighted, including the treatment of the boundary conditions. Subsequently, the performance of the lattice Boltzmann scheme is tested for a stationary crack problem for which an analytic solution exists. The treatment of cracks is new compared to the examples that are discussed in Guangwu's work. Furthermore, the lattice Boltzmann simulations are compared to finite element computations. Finally, the influence of the lattice Boltzmann relaxation parameter on the stability of the scheme is illustrated.

  7. On the Boltzmann-Grad Limit for Smooth Hard-Sphere Systems

    NASA Astrophysics Data System (ADS)

    Tessarotto, Massimo; Cremaschini, Claudio; Mond, Michael; Asci, Claudio; Soranzo, Alessandro; Tironi, Gino

    2018-03-01

    The problem is posed of the prescription of the so-called Boltzmann-Grad limit operator (L_{BG}) for the N-body system of smooth hard-spheres which undergo unary, binary as well as multiple elastic instantaneous collisions. It is proved, that, despite the non-commutative property of the operator L_{BG}, the Boltzmann equation can nevertheless be uniquely determined. In particular, consistent with the claim of Uffink and Valente (Found Phys 45:404, 2015) that there is "no time-asymmetric ingredient" in its derivation, the Boltzmann equation is shown to be time-reversal symmetric. The proof is couched on the "ab initio" axiomatic approach to the classical statistical mechanics recently developed (Tessarotto et al. in Eur Phys J Plus 128:32, 2013). Implications relevant for the physical interpretation of the Boltzmann H-theorem and the phenomenon of decay to kinetic equilibrium are pointed out.

  8. Perfect fluidity of a dissipative system: Analytical solution for the Boltzmann equation in AdS 2 Ⓧ S 2

    DOE PAGES

    Noronha, Jorge; Denicol, Gabriel S.

    2015-12-30

    In this paper we obtain an analytical solution of the relativistic Boltzmann equation under the relaxation time approximation that describes the out-of-equilibrium dynamics of a radially expanding massless gas. This solution is found by mapping this expanding system in flat spacetime to a static flow in the curved spacetime AdS 2 Ⓧ S 2. We further derive explicit analytic expressions for the momentum dependence of the single-particle distribution function as well as for the spatial dependence of its moments. We find that this dissipative system has the ability to flow as a perfect fluid even though its entropy density doesmore » not match the equilibrium form. The nonequilibrium contribution to the entropy density is shown to be due to higher-order scalar moments (which possess no hydrodynamical interpretation) of the Boltzmann equation that can remain out of equilibrium but do not couple to the energy-momentum tensor of the system. Furthermore, in this system the slowly moving hydrodynamic degrees of freedom can exhibit true perfect fluidity while being totally decoupled from the fast moving, nonhydrodynamical microscopic degrees of freedom that lead to entropy production.« less

  9. Computational and analytical comparison of flux discretizations for the semiconductor device equations beyond Boltzmann statistics

    NASA Astrophysics Data System (ADS)

    Farrell, Patricio; Koprucki, Thomas; Fuhrmann, Jürgen

    2017-10-01

    We compare three thermodynamically consistent numerical fluxes known in the literature, appearing in a Voronoï finite volume discretization of the van Roosbroeck system with general charge carrier statistics. Our discussion includes an extension of the Scharfetter-Gummel scheme to non-Boltzmann (e.g. Fermi-Dirac) statistics. It is based on the analytical solution of a two-point boundary value problem obtained by projecting the continuous differential equation onto the interval between neighboring collocation points. Hence, it serves as a reference flux. The exact solution of the boundary value problem can be approximated by computationally cheaper fluxes which modify certain physical quantities. One alternative scheme averages the nonlinear diffusion (caused by the non-Boltzmann nature of the problem), another one modifies the effective density of states. To study the differences between these three schemes, we analyze the Taylor expansions, derive an error estimate, visualize the flux error and show how the schemes perform for a carefully designed p-i-n benchmark simulation. We present strong evidence that the flux discretization based on averaging the nonlinear diffusion has an edge over the scheme based on modifying the effective density of states.

  10. Effect of electron-electron scattering on the conductance of a quantum wire studied with the Boltzman transport equation

    NASA Astrophysics Data System (ADS)

    Lyo, S. K.; Huang, Danhong

    2006-05-01

    Electron-electron scattering conserves total momentum and does not dissipate momentum directly in a low-density system where the umklapp process is forbidden. However, it can still affect the conductance through the energy relaxation of the electrons. We show here that this effect can be studied with arbitrary accuracy in a multisublevel one-dimensional (1D) single quantum wire system in the presence of roughness and phonon scattering using a formally exact solution of the Boltzmann transport equation. The intrasubband electron-electron scattering is found to yield no net effect on the transport of electrons in 1D with only one sublevel occupied. For a system with a multilevel occupation, however, we find a significant effect of intersublevel electron-electron scattering on the temperature and density dependence of the resistance at low temperatures.

  11. Chapman-Enskog Analyses on the Gray Lattice Boltzmann Equation Method for Fluid Flow in Porous Media

    NASA Astrophysics Data System (ADS)

    Chen, Chen; Li, Like; Mei, Renwei; Klausner, James F.

    2018-03-01

    The gray lattice Boltzmann equation (GLBE) method has recently been used to simulate fluid flow in porous media. It employs a partial bounce-back of populations (through a fractional coefficient θ, which represents the fraction of populations being reflected by the solid phase) in the evolution equation to account for the linear drag of the medium. Several particular GLBE schemes have been proposed in the literature and these schemes are very easy to implement; but there exists uncertainty about the need for redefining the macroscopic velocity as there has been no systematic analysis to recover the Brinkman equation from the various GLBE schemes. Rigorous Chapman-Enskog analyses are carried out to show that the momentum equation recovered from these schemes can satisfy Brinkman equation to second order in ɛ only if θ = O( ɛ ) in which ɛ is the ratio of the lattice spacing to the characteristic length of physical dimension. The need for redefining macroscopic velocity is shown to be scheme-dependent. When a body force is encountered such as the gravitational force or that caused by a pressure gradient, different forms of forcing redefinitions are required for each GLBE scheme.

  12. 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.

  13. 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.

  14. Boltzmann's "H"-Theorem and the Assumption of Molecular Chaos

    ERIC Educational Resources Information Center

    Boozer, A. D.

    2011-01-01

    We describe a simple dynamical model of a one-dimensional ideal gas and use computer simulations of the model to illustrate two fundamental results of kinetic theory: the Boltzmann transport equation and the Boltzmann "H"-theorem. Although the model is time-reversal invariant, both results predict that the behaviour of the gas is time-asymmetric.…

  15. Lattice Boltzmann approach for complex nonequilibrium flows.

    PubMed

    Montessori, A; Prestininzi, P; La Rocca, M; Succi, S

    2015-10-01

    We present a lattice Boltzmann realization of Grad's extended hydrodynamic approach to nonequilibrium flows. This is achieved by using higher-order isotropic lattices coupled with a higher-order regularization procedure. The method is assessed for flow across parallel plates and three-dimensional flows in porous media, showing excellent agreement of the mass flow with analytical and numerical solutions of the Boltzmann equation across the full range of Knudsen numbers, from the hydrodynamic regime to ballistic motion.

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

    PubMed

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

    2013-06-07

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

  17. 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…

  18. Unified solution of the Boltzmann equation for electron and ion velocity distribution functions and transport coefficients in weakly ionized plasmas

    NASA Astrophysics Data System (ADS)

    Konovalov, Dmitry A.; Cocks, Daniel G.; White, Ronald D.

    2017-10-01

    The velocity distribution function and transport coefficients for charged particles in weakly ionized plasmas are calculated via a multi-term solution of Boltzmann's equation and benchmarked using a Monte-Carlo simulation. A unified framework for the solution of the original full Boltzmann's equation is presented which is valid for ions and electrons, avoiding any recourse to approximate forms of the collision operator in various limiting mass ratio cases. This direct method using Lebedev quadratures over the velocity and scattering angles avoids the need to represent the ion mass dependence in the collision operator through an expansion in terms of the charged particle to neutral mass ratio. For the two-temperature Burnett function method considered in this study, this amounts to avoiding the need for the complex Talmi-transformation methods and associated mass-ratio expansions. More generally, we highlight the deficiencies in the two-temperature Burnett function method for heavy ions at high electric fields to calculate the ion velocity distribution function, even though the transport coefficients have converged. Contribution to the Topical Issue "Physics of Ionized Gases (SPIG 2016)", edited by Goran Poparic, Bratislav Obradovic, Dragana Maric and Aleksandar Milosavljevic.

  19. Optimal preconditioning of lattice Boltzmann methods

    NASA Astrophysics Data System (ADS)

    Izquierdo, Salvador; Fueyo, Norberto

    2009-09-01

    A preconditioning technique to accelerate the simulation of steady-state problems using the single-relaxation-time (SRT) lattice Boltzmann (LB) method was first proposed by Guo et al. [Z. Guo, T. Zhao, Y. Shi, Preconditioned lattice-Boltzmann method for steady flows, Phys. Rev. E 70 (2004) 066706-1]. The key idea in this preconditioner is to modify the equilibrium distribution function in such a way that, by means of a Chapman-Enskog expansion, a time-derivative preconditioner of the Navier-Stokes (NS) equations is obtained. In the present contribution, the optimal values for the free parameter γ of this preconditioner are searched both numerically and theoretically; the later with the aid of linear-stability analysis and with the condition number of the system of NS equations. The influence of the collision operator, single- versus multiple-relaxation-times (MRT), is also studied. Three steady-state laminar test cases are used for validation, namely: the two-dimensional lid-driven cavity, a two-dimensional microchannel and the three-dimensional backward-facing step. Finally, guidelines are suggested for an a priori definition of optimal preconditioning parameters as a function of the Reynolds and Mach numbers. The new optimally preconditioned MRT method derived is shown to improve, simultaneously, the rate of convergence, the stability and the accuracy of the lattice Boltzmann simulations, when compared to the non-preconditioned methods and to the optimally preconditioned SRT one. Additionally, direct time-derivative preconditioning of the LB equation is also studied.

  20. Quantum supergroups and solutions of the Yang-Baxter equation

    DOE Office of Scientific and Technical Information (OSTI.GOV)

    Bracken, A.J.; Gould, M.D.; Zhang, R.B.

    1990-05-10

    A method is developed for systematically constructing trigonometric and rational solutions of the Yang-Baxter equation using the representation theory of quantum supergroups. New quantum R-matrices are obtained by applying the method to the vector representations of quantum osp(1/2) and gl(m/n).

  1. Reply to ``Comment on `Alternative approach to the solution of the dispersion relation for a generalized lattice Boltzmann equation' ''

    NASA Astrophysics Data System (ADS)

    Reis, T.; Phillips, T. N.

    2008-12-01

    In this reply to the comment by Lallemand and Luo, we defend our assertion that the alternative approach for the solution of the dispersion relation for a generalized lattice Boltzmann dispersion equation [T. Reis and T. N. Phillips, Phys. Rev. E 77, 026702 (2008)] is mathematically transparent, elegant, and easily justified. Furthermore, the rigorous perturbation analysis used by Reis and Phillips does not require the reciprocals of the relaxation parameters to be small.

  2. Modeling the Gross-Pitaevskii Equation Using the Quantum Lattice Gas Method

    NASA Astrophysics Data System (ADS)

    Oganesov, Armen

    We present an improved Quantum Lattice Gas (QLG) algorithm as a mesoscopic unitary perturbative representation of the mean field Gross Pitaevskii (GP) equation for Bose-Einstein Condensates (BECs). The method employs an interleaved sequence of unitary collide and stream operators. QLG is applicable to many different scalar potentials in the weak interaction regime and has been used to model the Korteweg-de Vries (KdV), Burgers and GP equations. It can be implemented on both quantum and classical computers and is extremely scalable. We present results for 1D soliton solutions with positive and negative internal interactions, as well as vector solitons with inelastic scattering. In higher dimensions we look at the behavior of vortex ring reconnection. A further improvement is considered with a proper operator splitting technique via a Fourier transformation. This is great for quantum computers since the quantum FFT is exponentially faster than its classical counterpart which involves non-local data on the entire lattice (Quantum FFT is the backbone of the Shor algorithm for quantum factorization). We also present an imaginary time method in which we transform the Schrodinger equation into a diffusion equation for recovering ground state initial conditions of a quantum system suitable for the QLG algorithm.

  3. Quantitative Pointwise Estimate of the Solution of the Linearized Boltzmann Equation

    NASA Astrophysics Data System (ADS)

    Lin, Yu-Chu; Wang, Haitao; Wu, Kung-Chien

    2018-04-01

    We study the quantitative pointwise behavior of the solutions of the linearized Boltzmann equation for hard potentials, Maxwellian molecules and soft potentials, with Grad's angular cutoff assumption. More precisely, for solutions inside the finite Mach number region (time like region), we obtain the pointwise fluid structure for hard potentials and Maxwellian molecules, and optimal time decay in the fluid part and sub-exponential time decay in the non-fluid part for soft potentials. For solutions outside the finite Mach number region (space like region), we obtain sub-exponential decay in the space variable. The singular wave estimate, regularization estimate and refined weighted energy estimate play important roles in this paper. Our results extend the classical results of Liu and Yu (Commun Pure Appl Math 57:1543-1608, 2004), (Bull Inst Math Acad Sin 1:1-78, 2006), (Bull Inst Math Acad Sin 6:151-243, 2011) and Lee et al. (Commun Math Phys 269:17-37, 2007) to hard and soft potentials by imposing suitable exponential velocity weight on the initial condition.

  4. Quantitative Pointwise Estimate of the Solution of the Linearized Boltzmann Equation

    NASA Astrophysics Data System (ADS)

    Lin, Yu-Chu; Wang, Haitao; Wu, Kung-Chien

    2018-06-01

    We study the quantitative pointwise behavior of the solutions of the linearized Boltzmann equation for hard potentials, Maxwellian molecules and soft potentials, with Grad's angular cutoff assumption. More precisely, for solutions inside the finite Mach number region (time like region), we obtain the pointwise fluid structure for hard potentials and Maxwellian molecules, and optimal time decay in the fluid part and sub-exponential time decay in the non-fluid part for soft potentials. For solutions outside the finite Mach number region (space like region), we obtain sub-exponential decay in the space variable. The singular wave estimate, regularization estimate and refined weighted energy estimate play important roles in this paper. Our results extend the classical results of Liu and Yu (Commun Pure Appl Math 57:1543-1608, 2004), (Bull Inst Math Acad Sin 1:1-78, 2006), (Bull Inst Math Acad Sin 6:151-243, 2011) and Lee et al. (Commun Math Phys 269:17-37, 2007) to hard and soft potentials by imposing suitable exponential velocity weight on the initial condition.

  5. Assessment of Linear Finite-Difference Poisson-Boltzmann Solvers

    PubMed Central

    Wang, Jun; Luo, Ray

    2009-01-01

    CPU time and memory usage are two vital issues that any numerical solvers for the Poisson-Boltzmann equation have to face in biomolecular applications. In this study we systematically analyzed the CPU time and memory usage of five commonly used finite-difference solvers with a large and diversified set of biomolecular structures. Our comparative analysis shows that modified incomplete Cholesky conjugate gradient and geometric multigrid are the most efficient in the diversified test set. For the two efficient solvers, our test shows that their CPU times increase approximately linearly with the numbers of grids. Their CPU times also increase almost linearly with the negative logarithm of the convergence criterion at very similar rate. Our comparison further shows that geometric multigrid performs better in the large set of tested biomolecules. However, modified incomplete Cholesky conjugate gradient is superior to geometric multigrid in molecular dynamics simulations of tested molecules. We also investigated other significant components in numerical solutions of the Poisson-Boltzmann equation. It turns out that the time-limiting step is the free boundary condition setup for the linear systems for the selected proteins if the electrostatic focusing is not used. Thus, development of future numerical solvers for the Poisson-Boltzmann equation should balance all aspects of the numerical procedures in realistic biomolecular applications. PMID:20063271

  6. Evaluation of the Lattice-Boltzmann Equation Solver PowerFLOW for Aerodynamic Applications

    NASA Technical Reports Server (NTRS)

    Lockard, David P.; Luo, Li-Shi; Singer, Bart A.; Bushnell, Dennis M. (Technical Monitor)

    2000-01-01

    A careful comparison of the performance of a commercially available Lattice-Boltzmann Equation solver (Power-FLOW) was made with a conventional, block-structured computational fluid-dynamics code (CFL3D) for the flow over a two-dimensional NACA-0012 airfoil. The results suggest that the version of PowerFLOW used in the investigation produced solutions with large errors in the computed flow field; these errors are attributed to inadequate resolution of the boundary layer for reasons related to grid resolution and primitive turbulence modeling. The requirement of square grid cells in the PowerFLOW calculations limited the number of points that could be used to span the boundary layer on the wing and still keep the computation size small enough to fit on the available computers. Although not discussed in detail, disappointing results were also obtained with PowerFLOW for a cavity flow and for the flow around a generic helicopter configuration.

  7. Differential geometry based solvation model. III. Quantum formulation

    PubMed Central

    Chen, Zhan; Wei, Guo-Wei

    2011-01-01

    Solvation is of fundamental importance to biomolecular systems. Implicit solvent models, particularly those based on the Poisson-Boltzmann equation for electrostatic analysis, are established approaches for solvation analysis. However, ad hoc solvent-solute interfaces are commonly used in the implicit solvent theory. Recently, we have introduced differential geometry based solvation models which allow the solvent-solute interface to be determined by the variation of a total free energy functional. Atomic fixed partial charges (point charges) are used in our earlier models, which depends on existing molecular mechanical force field software packages for partial charge assignments. As most force field models are parameterized for a certain class of molecules or materials, the use of partial charges limits the accuracy and applicability of our earlier models. Moreover, fixed partial charges do not account for the charge rearrangement during the solvation process. The present work proposes a differential geometry based multiscale solvation model which makes use of the electron density computed directly from the quantum mechanical principle. To this end, we construct a new multiscale total energy functional which consists of not only polar and nonpolar solvation contributions, but also the electronic kinetic and potential energies. By using the Euler-Lagrange variation, we derive a system of three coupled governing equations, i.e., the generalized Poisson-Boltzmann equation for the electrostatic potential, the generalized Laplace-Beltrami equation for the solvent-solute boundary, and the Kohn-Sham equations for the electronic structure. We develop an iterative procedure to solve three coupled equations and to minimize the solvation free energy. The present multiscale model is numerically validated for its stability, consistency and accuracy, and is applied to a few sets of molecules, including a case which is difficult for existing solvation models. Comparison is made

  8. Finite difference numerical method for the superlattice Boltzmann transport equation and case comparison of CPU(C) and GPU(CUDA) implementations

    DOE Office of Scientific and Technical Information (OSTI.GOV)

    Priimak, Dmitri

    2014-12-01

    We present a finite difference numerical algorithm for solving two dimensional spatially homogeneous Boltzmann transport equation which describes electron transport in a semiconductor superlattice subject to crossed time dependent electric and constant magnetic fields. The algorithm is implemented both in C language targeted to CPU and in CUDA C language targeted to commodity NVidia GPU. We compare performances and merits of one implementation versus another and discuss various software optimisation techniques.

  9. Schrödinger–Langevin equation with quantum trajectories for photodissociation dynamics

    DOE Office of Scientific and Technical Information (OSTI.GOV)

    Chou, Chia-Chun, E-mail: ccchou@mx.nthu.edu.tw

    The Schrödinger–Langevin equation is integrated to study the wave packet dynamics of quantum systems subject to frictional effects by propagating an ensemble of quantum trajectories. The equations of motion for the complex action and quantum trajectories are derived from the Schrödinger–Langevin equation. The moving least squares approach is used to evaluate the spatial derivatives of the complex action required for the integration of the equations of motion. Computational results are presented and analyzed for the evolution of a free Gaussian wave packet, a two-dimensional barrier model, and the photodissociation dynamics of NOCl. The absorption spectrum of NOCl obtained from themore » Schrödinger–Langevin equation displays a redshift when frictional effects increase. This computational result agrees qualitatively with the experimental results in the solution-phase photochemistry of NOCl.« less

  10. Entropic lattice Boltzmann representations required to recover Navier-Stokes flows.

    PubMed

    Keating, Brian; Vahala, George; Yepez, Jeffrey; Soe, Min; Vahala, Linda

    2007-03-01

    There are two disparate formulations of the entropic lattice Boltzmann scheme: one of these theories revolves around the analog of the discrete Boltzmann H function of standard extensive statistical mechanics, while the other revolves around the nonextensive Tsallis entropy. It is shown here that it is the nonenforcement of the pressure tensor moment constraints that lead to extremizations of entropy resulting in Tsallis-like forms. However, with the imposition of the pressure tensor moment constraint, as is fundamentally necessary for the recovery of the Navier-Stokes equations, it is proved that the entropy function must be of the discrete Boltzmann form. Three-dimensional simulations are performed which illustrate some of the differences between standard lattice Boltzmann and entropic lattice Boltzmann schemes, as well as the role played by the number of phase-space velocities used in the discretization.

  11. Boltzmann-type control of opinion consensus through leaders

    PubMed Central

    Albi, G.; Pareschi, L.; Zanella, M.

    2014-01-01

    The study of formations and dynamics of opinions leading to the so-called opinion consensus is one of the most important areas in mathematical modelling of social sciences. Following the Boltzmann-type control approach recently introduced by the first two authors, we consider a group of opinion leaders who modify their strategy accordingly to an objective functional with the aim of achieving opinion consensus. The main feature of the Boltzmann-type control is that, owing to an instantaneous binary control formulation, it permits the minimization of the cost functional to be embedded into the microscopic leaders’ interactions of the corresponding Boltzmann equation. The related Fokker–Planck asymptotic limits are also derived, which allow one to give explicit expressions of stationary solutions. The results demonstrate the validity of the Boltzmann-type control approach and the capability of the leaders’ control to strategically lead the followers’ opinion. PMID:25288820

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

    NASA Astrophysics Data System (ADS)

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

    2017-08-01

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

  13. Classical Yang-Baxter equations and quantum integrable systems

    NASA Astrophysics Data System (ADS)

    Jurčo, Branislav

    1989-06-01

    Quantum integrable models associated with nondegenerate solutions of classical Yang-Baxter equations related to the simple Lie algebras are investigated. These models are diagonalized for rational and trigonometric solutions in the cases of sl(N)/gl(N)/, o(N) and sp(N) algebras. The analogy with the quantum inverse scattering method is demonstrated.

  14. Non-Boltzmann Modeling for Air Shock-Layer Radiation at Lunar-Return Conditions

    NASA Technical Reports Server (NTRS)

    Johnston, Christopher O.; Hollis, Brian R.; Sutton, Kenneth

    2008-01-01

    This paper investigates the non-Boltzmann modeling of the radiating atomic and molecular electronic states present in lunar-return shock-layers. The Master Equation is derived for a general atom or molecule while accounting for a variety of excitation and de-excitation mechanisms. A new set of electronic-impact excitation rates is compiled for N, O, and N2+, which are the main radiating species for most lunar-return shock-layers. Based on these new rates, a novel approach of curve-fitting the non-Boltzmann populations of the radiating atomic and molecular states is developed. This new approach provides a simple and accurate method for calculating the atomic and molecular non-Boltzmann populations while avoiding the matrix inversion procedure required for the detailed solution of the Master Equation. The radiative flux values predicted by the present detailed non-Boltzmann model and the approximate curve-fitting approach are shown to agree within 5% for the Fire 1634 s case.

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

    NASA Astrophysics Data System (ADS)

    Hollowood, Timothy J.; McDonald, Jamie I.

    2017-05-01

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

  16. Exact RG flow equations and quantum gravity

    NASA Astrophysics Data System (ADS)

    de Alwis, S. P.

    2018-03-01

    We discuss the different forms of the functional RG equation and their relation to each other. In particular we suggest a generalized background field version that is close in spirit to the Polchinski equation as an alternative to the Wetterich equation to study Weinberg's asymptotic safety program for defining quantum gravity, and argue that the former is better suited for this purpose. Using the heat kernel expansion and proper time regularization we find evidence in support of this program in agreement with previous work.

  17. Function-Space-Based Solution Scheme for the Size-Modified Poisson-Boltzmann Equation in Full-Potential DFT.

    PubMed

    Ringe, Stefan; Oberhofer, Harald; Hille, Christoph; Matera, Sebastian; Reuter, Karsten

    2016-08-09

    The size-modified Poisson-Boltzmann (MPB) equation is an efficient implicit solvation model which also captures electrolytic solvent effects. It combines an account of the dielectric solvent response with a mean-field description of solvated finite-sized ions. We present a general solution scheme for the MPB equation based on a fast function-space-oriented Newton method and a Green's function preconditioned iterative linear solver. In contrast to popular multigrid solvers, this approach allows us to fully exploit specialized integration grids and optimized integration schemes. We describe a corresponding numerically efficient implementation for the full-potential density-functional theory (DFT) code FHI-aims. We show that together with an additional Stern layer correction the DFT+MPB approach can describe the mean activity coefficient of a KCl aqueous solution over a wide range of concentrations. The high sensitivity of the calculated activity coefficient on the employed ionic parameters thereby suggests to use extensively tabulated experimental activity coefficients of salt solutions for a systematic parametrization protocol.

  18. Yang-Baxter maps, discrete integrable equations and quantum groups

    NASA Astrophysics Data System (ADS)

    Bazhanov, Vladimir V.; Sergeev, Sergey M.

    2018-01-01

    For every quantized Lie algebra there exists a map from the tensor square of the algebra to itself, which by construction satisfies the set-theoretic Yang-Baxter equation. This map allows one to define an integrable discrete quantum evolution system on quadrilateral lattices, where local degrees of freedom (dynamical variables) take values in a tensor power of the quantized Lie algebra. The corresponding equations of motion admit the zero curvature representation. The commuting Integrals of Motion are defined in the standard way via the Quantum Inverse Problem Method, utilizing Baxter's famous commuting transfer matrix approach. All elements of the above construction have a meaningful quasi-classical limit. As a result one obtains an integrable discrete Hamiltonian evolution system, where the local equation of motion are determined by a classical Yang-Baxter map and the action functional is determined by the quasi-classical asymptotics of the universal R-matrix of the underlying quantum algebra. In this paper we present detailed considerations of the above scheme on the example of the algebra Uq (sl (2)) leading to discrete Liouville equations, however the approach is rather general and can be applied to any quantized Lie algebra.

  19. Maxwell iteration for the lattice Boltzmann method with diffusive scaling

    NASA Astrophysics Data System (ADS)

    Zhao, Weifeng; Yong, Wen-An

    2017-03-01

    In this work, we present an alternative derivation of the Navier-Stokes equations from Bhatnagar-Gross-Krook models of the lattice Boltzmann method with diffusive scaling. This derivation is based on the Maxwell iteration and can expose certain important features of the lattice Boltzmann solutions. Moreover, it will be seen to be much more straightforward and logically clearer than the existing approaches including the Chapman-Enskog expansion.

  20. Nonplanar KdV and KP equations for quantum electron-positron-ion plasma

    NASA Astrophysics Data System (ADS)

    Dutta, Debjit

    2015-12-01

    Nonlinear quantum ion-acoustic waves with the effects of nonplanar cylindrical geometry, quantum corrections, and transverse perturbations are studied. By using the standard reductive perturbation technique, a cylindrical Kadomtsev-Petviashvili equation for ion-acoustic waves is derived by incorporating quantum-mechanical effects. The quantum-mechanical effects via quantum diffraction and quantum statistics and the role of transverse perturbations in cylindrical geometry on the dynamics of this wave are studied analytically. It is found that the dynamics of ion-acoustic solitary waves (IASWs) is governed by a three-dimensional cylindrical Kadomtsev-Petviashvili equation (CKPE). The results could help in a theoretical analysis of astrophysical and laser produced plasmas.

  1. Advanced-Retarded Differential Equations in Quantum Photonic Systems

    NASA Astrophysics Data System (ADS)

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

    2017-02-01

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

  2. Advanced-Retarded Differential Equations in Quantum Photonic Systems

    PubMed Central

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

    2017-01-01

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

  3. Core-Collapse Supernovae Explored by Multi-D Boltzmann Hydrodynamic Simulations

    NASA Astrophysics Data System (ADS)

    Sumiyoshi, Kohsuke; Nagakura, Hiroki; Iwakami, Wakana; Furusawa, Shun; Matsufuru, Hideo; Imakura, Akira; Yamada, Shoichi

    We report the latest results of numerical simulations of core-collapse supernovae by solving multi-D neutrino-radiation hydrodynamics with Boltzmann equations. One of the longstanding issues of the explosion mechanism of supernovae has been uncertainty in the approximations of the neutrino transfer in multi-D such as the diffusion approximation and ray-by-ray method. The neutrino transfer is essential, together with 2D/3D hydrodynamical instabilities, to evaluate the neutrino heating behind the shock wave for successful explosions and to predict the neutrino burst signals. We tackled this difficult problem by utilizing our solver of the 6D Boltzmann equation for neutrinos in 3D space and 3D neutrino momentum space coupled with multi-D hydrodynamics adding special and general relativistic extensions. We have performed a set of 2D core-collapse simulations from 11M ⊙ and 15M ⊙ stars on K-computer in Japan by following long-term evolution over 400 ms after bounce to reveal the outcome from the full Boltzmann hydrodynamic simulations with a sophisticated equation of state with multi-nuclear species and updated rates for electron captures on nuclei.

  4. 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.

  5. Linearized lattice Boltzmann method for micro- and nanoscale flow and heat transfer.

    PubMed

    Shi, Yong; Yap, Ying Wan; Sader, John E

    2015-07-01

    Ability to characterize the heat transfer in flowing gases is important for a wide range of applications involving micro- and nanoscale devices. Gas flows away from the continuum limit can be captured using the Boltzmann equation, whose analytical solution poses a formidable challenge. An efficient and accurate numerical simulation of the Boltzmann equation is thus highly desirable. In this article, the linearized Boltzmann Bhatnagar-Gross-Krook equation is used to develop a hierarchy of thermal lattice Boltzmann (LB) models based on half-space Gaussian-Hermite (GH) quadrature ranging from low to high algebraic precision, using double distribution functions. Simplified versions of the LB models in the continuum limit are also derived, and are shown to be consistent with existing thermal LB models for noncontinuum heat transfer reported in the literature. Accuracy of the proposed LB hierarchy is assessed by simulating thermal Couette flows for a wide range of Knudsen numbers. Effects of the underlying quadrature schemes (half-space GH vs full-space GH) and continuum-limit simplifications on computational accuracy are also elaborated. The numerical findings in this article provide direct evidence of improved computational capability of the proposed LB models for modeling noncontinuum flows and heat transfer at small length scales.

  6. Theoretical and numerical study of axisymmetric lattice Boltzmann models

    NASA Astrophysics Data System (ADS)

    Huang, Haibo; Lu, Xi-Yun

    2009-07-01

    The forcing term in the lattice Boltzmann equation (LBE) is usually used to mimic Navier-Stokes equations with a body force. To derive axisymmetric model, forcing terms are incorporated into the two-dimensional (2D) LBE to mimic the additional axisymmetric contributions in 2D Navier-Stokes equations in cylindrical coordinates. Many axisymmetric lattice Boltzmann D2Q9 models were obtained through the Chapman-Enskog expansion to recover the 2D Navier-Stokes equations in cylindrical coordinates [I. Halliday , Phys. Rev. E 64, 011208 (2001); K. N. Premnath and J. Abraham, Phys. Rev. E 71, 056706 (2005); T. S. Lee, H. Huang, and C. Shu, Int. J. Mod. Phys. C 17, 645 (2006); T. Reis and T. N. Phillips, Phys. Rev. E 75, 056703 (2007); J. G. Zhou, Phys. Rev. E 78, 036701 (2008)]. The theoretical differences between them are discussed in detail. Numerical studies were also carried out by simulating two different flows to make a comparison on these models’ accuracy and τ sensitivity. It is found all these models are able to obtain accurate results and have the second-order spatial accuracy. However, the model C [J. G. Zhou, Phys. Rev. E 78, 036701 (2008)] is the most stable one in terms of τ sensitivity. It is also found that if density of fluid is defined in its usual way and not directly relevant to source terms, the lattice Boltzmann model seems more stable.

  7. Generalized Stefan-Boltzmann Law

    NASA Astrophysics Data System (ADS)

    Montambaux, Gilles

    2018-03-01

    We reconsider the thermodynamic derivation by L. Boltzmann of the Stefan law and we generalize it for various different physical systems whose chemical potential vanishes. Being only based on classical arguments, therefore independent of the quantum statistics, this derivation applies as well to the saturated Bose gas in various geometries as to "compensated" Fermi gas near a neutrality point, such as a gas of Weyl Fermions. It unifies in the same framework the thermodynamics of many different bosonic or fermionic non-interacting gases which were until now described in completely different contexts.

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

    NASA Astrophysics Data System (ADS)

    Purkayastha, Archak; Dubi, Yonatan

    2017-08-01

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

  9. Collisionless Boltzmann equation approach for the study of stellar discs within barred galaxies

    NASA Astrophysics Data System (ADS)

    Bienaymé, Olivier

    2018-04-01

    We have studied the kinematics of stellar disc populations within the solar neighbourhood in order to find the imprints of the Galactic bar. We carried out the analysis by developing a numerical resolution of the 2D2V (two-dimensional in the physical space, 2D, and two-dimensional in the velocity motion, 2V) collisionless Boltzmann equation and modelling the stellar motions within the plane of the Galaxy within the solar neighbourhood. We recover similar results to those obtained by other authors using N-body simulations, but we are also able to numerically identify faint structures thanks to the cancelling of the Poisson noise. We find that the ratio of the bar pattern speed to the local circular frequency is in the range ΩB/Ω = 1.77 to 1.91. If the Galactic bar angle orientation is within the range from 24 to 45 degrees, the bar pattern speed is between 46 and 49 km s-1 kpc-1.

  10. Ion strength limit of computed excess functions based on the linearized Poisson-Boltzmann equation.

    PubMed

    Fraenkel, Dan

    2015-12-05

    The linearized Poisson-Boltzmann (L-PB) equation is examined for its κ-range of validity (κ, Debye reciprocal length). This is done for the Debye-Hückel (DH) theory, i.e., using a single ion size, and for the SiS treatment (D. Fraenkel, Mol. Phys. 2010, 108, 1435), which extends the DH theory to the case of ion-size dissimilarity (therefore dubbed DH-SiS). The linearization of the PB equation has been claimed responsible for the DH theory's failure to fit with experiment at > 0.1 m; but DH-SiS fits with data of the mean ionic activity coefficient, γ± (molal), against m, even at m > 1 (κ > 0.33 Å(-1) ). The SiS expressions combine the overall extra-electrostatic potential energy of the smaller ion, as central ion-Ψa>b (κ), with that of the larger ion, as central ion-Ψb>a (κ); a and b are, respectively, the counterion and co-ion distances of closest approach. Ψa>b and Ψb>a are derived from the L-PB equation, which appears to conflict with their being effective up to moderate electrolyte concentrations (≈1 m). However, the L-PB equation can be valid up to κ ≥ 1.3 Å(-1) if one abandons the 1/κ criterion for its effectiveness and, instead, use, as criterion, the mean-field electrostatic interaction potential of the central ion with its ion cloud, at a radial distance dividing the cloud charge into two equal parts. The DH theory's failure is, thus, not because of using the L-PB equation; the lethal approximation is assigning a single size to the positive and negative ions. © 2015 Wiley Periodicals, Inc.

  11. Generalized quantum Fokker-Planck, diffusion, and Smoluchowski equations with true probability distribution functions.

    PubMed

    Banik, Suman Kumar; Bag, Bidhan Chandra; Ray, Deb Shankar

    2002-05-01

    Traditionally, quantum Brownian motion is described by Fokker-Planck or diffusion equations in terms of quasiprobability distribution functions, e.g., Wigner functions. These often become singular or negative in the full quantum regime. In this paper a simple approach to non-Markovian theory of quantum Brownian motion using true probability distribution functions is presented. Based on an initial coherent state representation of the bath oscillators and an equilibrium canonical distribution of the quantum mechanical mean values of their coordinates and momenta, we derive a generalized quantum Langevin equation in c numbers and show that the latter is amenable to a theoretical analysis in terms of the classical theory of non-Markovian dynamics. The corresponding Fokker-Planck, diffusion, and Smoluchowski equations are the exact quantum analogs of their classical counterparts. The present work is independent of path integral techniques. The theory as developed here is a natural extension of its classical version and is valid for arbitrary temperature and friction (the Smoluchowski equation being considered in the overdamped limit).

  12. Lattice Boltzmann method for weakly ionized isothermal plasmas

    DOE Office of Scientific and Technical Information (OSTI.GOV)

    Li Huayu; Ki, Hyungson

    2007-12-15

    In this paper, a lattice Boltzmann method (LBM) for weakly ionized isothermal plasmas is presented by introducing a rescaling scheme for the Boltzmann transport equation. Without using this rescaling, we found that the nondimensional relaxation time used in the LBM is too large and the LBM does not produce physically realistic results. The developed model was applied to the electrostatic wave problem and the diffusion process of singly ionized helium plasmas with a 1-3% degree of ionization under an electric field. The obtained results agree well with theoretical values.

  13. The Poisson-Helmholtz-Boltzmann model.

    PubMed

    Bohinc, K; Shrestha, A; May, S

    2011-10-01

    We present a mean-field model of a one-component electrolyte solution where the mobile ions interact not only via Coulomb interactions but also through a repulsive non-electrostatic Yukawa potential. Our choice of the Yukawa potential represents a simple model for solvent-mediated interactions between ions. We employ a local formulation of the mean-field free energy through the use of two auxiliary potentials, an electrostatic and a non-electrostatic potential. Functional minimization of the mean-field free energy leads to two coupled local differential equations, the Poisson-Boltzmann equation and the Helmholtz-Boltzmann equation. Their boundary conditions account for the sources of both the electrostatic and non-electrostatic interactions on the surface of all macroions that reside in the solution. We analyze a specific example, two like-charged planar surfaces with their mobile counterions forming the electrolyte solution. For this system we calculate the pressure between the two surfaces, and we analyze its dependence on the strength of the Yukawa potential and on the non-electrostatic interactions of the mobile ions with the planar macroion surfaces. In addition, we demonstrate that our mean-field model is consistent with the contact theorem, and we outline its generalization to arbitrary interaction potentials through the use of a Laplace transformation. © EDP Sciences / Società Italiana di Fisica / Springer-Verlag 2011

  14. Accuracy assessment of the linear Poisson-Boltzmann equation and reparametrization of the OBC generalized Born model for nucleic acids and nucleic acid-protein complexes.

    PubMed

    Fogolari, Federico; Corazza, Alessandra; Esposito, Gennaro

    2015-04-05

    The generalized Born model in the Onufriev, Bashford, and Case (Onufriev et al., Proteins: Struct Funct Genet 2004, 55, 383) implementation has emerged as one of the best compromises between accuracy and speed of computation. For simulations of nucleic acids, however, a number of issues should be addressed: (1) the generalized Born model is based on a linear model and the linearization of the reference Poisson-Boltmann equation may be questioned for highly charged systems as nucleic acids; (2) although much attention has been given to potentials, solvation forces could be much less sensitive to linearization than the potentials; and (3) the accuracy of the Onufriev-Bashford-Case (OBC) model for nucleic acids depends on fine tuning of parameters. Here, we show that the linearization of the Poisson Boltzmann equation has mild effects on computed forces, and that with optimal choice of the OBC model parameters, solvation forces, essential for molecular dynamics simulations, agree well with those computed using the reference Poisson-Boltzmann model. © 2015 Wiley Periodicals, Inc.

  15. A unified stochastic formulation of dissipative quantum dynamics. I. Generalized hierarchical equations

    NASA Astrophysics Data System (ADS)

    Hsieh, Chang-Yu; Cao, Jianshu

    2018-01-01

    We extend a standard stochastic theory to study open quantum systems coupled to a generic quantum environment. We exemplify the general framework by studying a two-level quantum system coupled bilinearly to the three fundamental classes of non-interacting particles: bosons, fermions, and spins. In this unified stochastic approach, the generalized stochastic Liouville equation (SLE) formally captures the exact quantum dissipations when noise variables with appropriate statistics for different bath models are applied. Anharmonic effects of a non-Gaussian bath are precisely encoded in the bath multi-time correlation functions that noise variables have to satisfy. Starting from the SLE, we devise a family of generalized hierarchical equations by averaging out the noise variables and expand bath multi-time correlation functions in a complete basis of orthonormal functions. The general hierarchical equations constitute systems of linear equations that provide numerically exact simulations of quantum dynamics. For bosonic bath models, our general hierarchical equation of motion reduces exactly to an extended version of hierarchical equation of motion which allows efficient simulation for arbitrary spectral densities and temperature regimes. Similar efficiency and flexibility can be achieved for the fermionic bath models within our formalism. The spin bath models can be simulated with two complementary approaches in the present formalism. (I) They can be viewed as an example of non-Gaussian bath models and be directly handled with the general hierarchical equation approach given their multi-time correlation functions. (II) Alternatively, each bath spin can be first mapped onto a pair of fermions and be treated as fermionic environments within the present formalism.

  16. Path length differencing and energy conservation of the S[sub N] Boltzmann/Spencer-Lewis equation

    DOE Office of Scientific and Technical Information (OSTI.GOV)

    Filippone, W.L.; Monahan, S.P.

    It is shown that the S[sub N] Boltzmann/Spencer-Lewis equations conserve energy locally if and only if they satisfy particle balance and diamond differencing is used in path length. In contrast, the spatial differencing schemes have no bearing on the energy balance. Energy is conserved globally if it is conserved locally and the multigroup cross sections are energy conserving. Although the coupled electron-photon cross sections generated by CEPXS conserve particles and charge, they do not precisely conserve energy. It is demonstrated that these cross sections can be adjusted such that particles, charge, and energy are conserved. Finally, since a conventional negativemore » flux fixup destroys energy balance when applied to path legend, a modified fixup scheme that does not is presented.« less

  17. Reduced equations of motion for quantum systems driven by diffusive Markov processes.

    PubMed

    Sarovar, Mohan; Grace, Matthew D

    2012-09-28

    The expansion of a stochastic Liouville equation for the coupled evolution of a quantum system and an Ornstein-Uhlenbeck process into a hierarchy of coupled differential equations is a useful technique that simplifies the simulation of stochastically driven quantum systems. We expand the applicability of this technique by completely characterizing the class of diffusive Markov processes for which a useful hierarchy of equations can be derived. The expansion of this technique enables the examination of quantum systems driven by non-Gaussian stochastic processes with bounded range. We present an application of this extended technique by simulating Stark-tuned Förster resonance transfer in Rydberg atoms with nonperturbative position fluctuations.

  18. Quantum dynamics in continuum for proton transport II: Variational solvent-solute interface.

    PubMed

    Chen, Duan; Chen, Zhan; Wei, Guo-Wei

    2012-01-01

    Proton transport plays an important role in biological energy transduction and sensory systems. Therefore, it has attracted much attention in biological science and biomedical engineering in the past few decades. The present work proposes a multiscale/multiphysics model for the understanding of the molecular mechanism of proton transport in transmembrane proteins involving continuum, atomic, and quantum descriptions, assisted with the evolution, formation, and visualization of membrane channel surfaces. We describe proton dynamics quantum mechanically via a new density functional theory based on the Boltzmann statistics, while implicitly model numerous solvent molecules as a dielectric continuum to reduce the number of degrees of freedom. The density of all other ions in the solvent is assumed to obey the Boltzmann distribution in a dynamic manner. The impact of protein molecular structure and its charge polarization on the proton transport is considered explicitly at the atomic scale. A variational solute-solvent interface is designed to separate the explicit molecule and implicit solvent regions. We formulate a total free-energy functional to put proton kinetic and potential energies, the free energy of all other ions, and the polar and nonpolar energies of the whole system on an equal footing. The variational principle is employed to derive coupled governing equations for the proton transport system. Generalized Laplace-Beltrami equation, generalized Poisson-Boltzmann equation, and generalized Kohn-Sham equation are obtained from the present variational framework. The variational solvent-solute interface is generated and visualized to facilitate the multiscale discrete/continuum/quantum descriptions. Theoretical formulations for the proton density and conductance are constructed based on fundamental laws of physics. A number of mathematical algorithms, including the Dirichlet-to-Neumann mapping, matched interface and boundary method, Gummel iteration, and Krylov

  19. Variational method enabling simplified solutions to the linearized Boltzmann equation for oscillatory gas flows

    NASA Astrophysics Data System (ADS)

    Ladiges, Daniel R.; Sader, John E.

    2018-05-01

    Nanomechanical resonators and sensors, operated in ambient conditions, often generate low-Mach-number oscillating rarefied gas flows. Cercignani [C. Cercignani, J. Stat. Phys. 1, 297 (1969), 10.1007/BF01007482] proposed a variational principle for the linearized Boltzmann equation, which can be used to derive approximate analytical solutions of steady (time-independent) flows. Here we extend and generalize this principle to unsteady oscillatory rarefied flows and thus accommodate resonating nanomechanical devices. This includes a mathematical approach that facilitates its general use and allows for systematic improvements in accuracy. This formulation is demonstrated for two canonical flow problems: oscillatory Couette flow and Stokes' second problem. Approximate analytical formulas giving the bulk velocity and shear stress, valid for arbitrary oscillation frequency, are obtained for Couette flow. For Stokes' second problem, a simple system of ordinary differential equations is derived which may be solved to obtain the desired flow fields. Using this framework, a simple and accurate formula is provided for the shear stress at the oscillating boundary, again for arbitrary frequency, which may prove useful in application. These solutions are easily implemented on any symbolic or numerical package, such as Mathematica or matlab, facilitating the characterization of flows produced by nanomechanical devices and providing insight into the underlying flow physics.

  20. Collision group and renormalization of the Boltzmann collision integral.

    PubMed

    Saveliev, V L; Nanbu, K

    2002-05-01

    On the basis of a recently discovered collision group [V. L. Saveliev, in Rarefied Gas Dynamics: 22nd International Symposium, edited by T. J. Bartel and M. Gallis, AIP Conf. Proc. No. 585 (AIP, Melville, NY, 2001), p. 101], the Boltzmann collision integral is exactly rewritten in two parts. The first part describes the scattering of particles with small angles. In this part the infinity due to the infinite cross sections is extracted from the Boltzmann collision integral. Moreover, the Boltzmann collision integral is represented as a divergence of the flow in velocity space. Owing to this, the role of collisions in the kinetic equation can be interpreted in terms of the nonlocal friction force that depends on the distribution function.

  1. Collision group and renormalization of the Boltzmann collision integral

    NASA Astrophysics Data System (ADS)

    Saveliev, V. L.; Nanbu, K.

    2002-05-01

    On the basis of a recently discovered collision group [V. L. Saveliev, in Rarefied Gas Dynamics: 22nd International Symposium, edited by T. J. Bartel and M. Gallis, AIP Conf. Proc. No. 585 (AIP, Melville, NY, 2001), p. 101], the Boltzmann collision integral is exactly rewritten in two parts. The first part describes the scattering of particles with small angles. In this part the infinity due to the infinite cross sections is extracted from the Boltzmann collision integral. Moreover, the Boltzmann collision integral is represented as a divergence of the flow in velocity space. Owing to this, the role of collisions in the kinetic equation can be interpreted in terms of the nonlocal friction force that depends on the distribution function.

  2. Selected Aspects of Markovian and Non-Markovian Quantum Master Equations

    NASA Astrophysics Data System (ADS)

    Lendi, K.

    A few particular marked properties of quantum dynamical equations accounting for general relaxation and dissipation are selected and summarized in brief. Most results derive from the universal concept of complete positivity. The considerations mainly regard genuinely irreversible processes as characterized by a unique asymptotically stationary final state for arbitrary initial conditions. From ordinary Markovian master equations and associated quantum dynamical semigroup time-evolution, derivations of higher order Onsager coefficients and related entropy production are discussed. For general processes including non-faithful states a regularized version of quantum relative entropy is introduced. Further considerations extend to time-dependent infinitesimal generators of time-evolution and to a possible description of propagation of initial states entangled between open system and environment. In the coherence-vector representation of the full non-Markovian equations including entangled initial states, first results are outlined towards identifying mathematical properties of a restricted class of trial integral-kernel functions suited to phenomenological applications.

  3. Nonlinear quantum Langevin equations for bosonic modes in solid-state systems

    NASA Astrophysics Data System (ADS)

    Manninen, Juuso; Agasti, Souvik; Massel, Francesco

    2017-12-01

    Based on the experimental evidence that impurities contribute to the dissipation properties of solid-state open quantum systems, we provide here a description in terms of nonlinear quantum Langevin equations of the role played by two-level systems in the dynamics of a bosonic degree of freedom. Our starting point is represented by the description of the system-environment coupling in terms of coupling to two separate reservoirs, modeling the interaction with external bosonic modes and two-level systems, respectively. Furthermore, we show how this model represents a specific example of a class of open quantum systems that can be described by nonlinear quantum Langevin equations. Our analysis offers a potential explanation of the parametric effects recently observed in circuit-QED cavity optomechanics experiments.

  4. Lattice Boltzmann model for simulation of magnetohydrodynamics

    NASA Technical Reports Server (NTRS)

    Chen, Shiyi; Chen, Hudong; Martinez, Daniel; Matthaeus, William

    1991-01-01

    A numerical method, based on a discrete Boltzmann equation, is presented for solving the equations of magnetohydrodynamics (MHD). The algorithm provides advantages similar to the cellular automaton method in that it is local and easily adapted to parallel computing environments. Because of much lower noise levels and less stringent requirements on lattice size, the method appears to be more competitive with traditional solution methods. Examples show that the model accurately reproduces both linear and nonlinear MHD phenomena.

  5. Bridging the Gap Between Stationary Homogeneous Isotropic Turbulence and Quantum Mechanics

    NASA Astrophysics Data System (ADS)

    Sohrab, Siavash

    A statistical theory of stationary isotropic turbulence is presented with eddies possessing Gaussian velocity distribution, Maxwell-Boltzmann speed distribution in harmony with perceptions of Heisenberg, and Planck energy distribution in harmony with perceptions of Chandrasekhar and in agreement with experimental observations of Van Atta and Chen. Defining the action S = - mΦ in terms of velocity potential of atomic motion, scale-invariant Schrödinger equation is derivedfrom invariant Bernoulli equation. Thus, the gap between the problems of turbulence and quantum mechanics is closed through connections between Cauchy-Euler-Bernoulli equations of hydrodynamics, Hamilton-Jacobi equation of classical mechanics, and finally Schrödinger equation of quantum mechanics. Transitions of particle (molecular cluster cji) from a small rapidly-oscillating eddy ej (high-energy level-j) to a large slowly-oscillating eddy ei (low energy-level-i) leads to emission of a sub-particle (molecule mji) that carries away the excess energy ɛji = h (νj -νi) in harmony with Bohr theory of atomic spectra. ∖ ∖ NASA Grant No. NAG3-1863.

  6. 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.

  7. Three-dimensional lattice Boltzmann model for compressible flows.

    PubMed

    Sun, Chenghai; Hsu, Andrew T

    2003-07-01

    A three-dimensional compressible lattice Boltzmann model is formulated on a cubic lattice. A very large particle-velocity set is incorporated in order to enable a greater variation in the mean velocity. Meanwhile, the support set of the equilibrium distribution has only six directions. Therefore, this model can efficiently handle flows over a wide range of Mach numbers and capture shock waves. Due to the simple form of the equilibrium distribution, the fourth-order velocity tensors are not involved in the formulation. Unlike the standard lattice Boltzmann model, no special treatment is required for the homogeneity of fourth-order velocity tensors on square lattices. The Navier-Stokes equations were recovered, using the Chapman-Enskog method from the Bhatnagar-Gross-Krook (BGK) lattice Boltzmann equation. The second-order discretization error of the fluctuation velocity in the macroscopic conservation equation was eliminated by means of a modified collision invariant. The model is suitable for both viscous and inviscid compressible flows with or without shocks. Since the present scheme deals only with the equilibrium distribution that depends only on fluid density, velocity, and internal energy, boundary conditions on curved wall are easily implemented by an extrapolation of macroscopic variables. To verify the scheme for inviscid flows, we have successfully simulated a three-dimensional shock-wave propagation in a box and a normal shock of Mach number 10 over a wedge. As an application to viscous flows, we have simulated a flat plate boundary layer flow, flow over a cylinder, and a transonic flow over a NACA0012 airfoil cascade.

  8. Modeling adsorption with lattice Boltzmann equation

    PubMed Central

    Guo, Long; Xiao, Lizhi; Shan, Xiaowen; Zhang, Xiaoling

    2016-01-01

    The research of adsorption theory has recently gained renewed attention due to its critical relevance to a number of trending industrial applications, hydrogen storage and shale gas exploration for instance. The existing theoretical foundation, laid mostly in the early twentieth century, was largely based on simple heuristic molecular interaction models and static interaction potential which, although being insightful in illuminating the fundamental mechanisms, are insufficient for computations with realistic adsorbent structure and adsorbate hydrodynamics, both critical for real-life applications. Here we present and validate a novel lattice Boltzmann model incorporating both adsorbate-adsorbate and adsorbate-adsorbent interactions with hydrodynamics which, for the first time, allows adsorption to be computed with real-life details. Connection with the classic Ono-Kondo lattice theory is established and various adsorption isotherms, both within and beyond the IUPAC classification are observed as a pseudo-potential is varied. This new approach not only enables an important physical to be simulated for real-life applications, but also provides an enabling theoretical framework within which the fundamentals of adsorption can be studied. PMID:27256325

  9. Comment on ``Numerics of the lattice Boltzmann method: Effects of collision models on the lattice Boltzmann simulations''

    NASA Astrophysics Data System (ADS)

    Karlin, I. V.; Succi, S.; Chikatamarla, S. S.

    2011-12-01

    Critical comments on the entropic lattice Boltzmann equation (ELBE), by Li-Shi Luo, Wei Liao, Xingwang Chen, Yan Peng, and Wei Zhang in Ref. , are based on simulations, which make use of a model that, despite being referred to as the ELBE by the authors, is in fact equivalent to the standard lattice Bhatnagar-Gross-Krook equation for low Mach number simulations. In this Comment, a concise review of the ELBE is provided and illustrated by means of a three-dimensional turbulent flow simulation, which highlights the subgrid features of the ELBE.

  10. Comparison of approximate solutions to the phonon Boltzmann transport equation with the relaxation time approximation: Spherical harmonics expansions and the discrete ordinates method

    NASA Astrophysics Data System (ADS)

    Christenson, J. G.; Austin, R. A.; Phillips, R. J.

    2018-05-01

    The phonon Boltzmann transport equation is used to analyze model problems in one and two spatial dimensions, under transient and steady-state conditions. New, explicit solutions are obtained by using the P1 and P3 approximations, based on expansions in spherical harmonics, and are compared with solutions from the discrete ordinates method. For steady-state energy transfer, it is shown that analytic expressions derived using the P1 and P3 approximations agree quantitatively with the discrete ordinates method, in some cases for large Knudsen numbers, and always for Knudsen numbers less than unity. However, for time-dependent energy transfer, the PN solutions differ qualitatively from converged solutions obtained by the discrete ordinates method. Although they correctly capture the wave-like behavior of energy transfer at short times, the P1 and P3 approximations rely on one or two wave velocities, respectively, yielding abrupt, step-changes in temperature profiles that are absent when the angular dependence of the phonon velocities is captured more completely. It is shown that, with the gray approximation, the P1 approximation is formally equivalent to the so-called "hyperbolic heat equation." Overall, these results support the use of the PN approximation to find solutions to the phonon Boltzmann transport equation for steady-state conditions. Such solutions can be useful in the design and analysis of devices that involve heat transfer at nanometer length scales, where continuum-scale approaches become inaccurate.

  11. SU-E-T-22: A Deterministic Solver of the Boltzmann-Fokker-Planck Equation for Dose Calculation

    DOE Office of Scientific and Technical Information (OSTI.GOV)

    Hong, X; Gao, H; Paganetti, H

    2015-06-15

    Purpose: The Boltzmann-Fokker-Planck equation (BFPE) accurately models the migration of photons/charged particles in tissues. While the Monte Carlo (MC) method is popular for solving BFPE in a statistical manner, we aim to develop a deterministic BFPE solver based on various state-of-art numerical acceleration techniques for rapid and accurate dose calculation. Methods: Our BFPE solver is based on the structured grid that is maximally parallelizable, with the discretization in energy, angle and space, and its cross section coefficients are derived or directly imported from the Geant4 database. The physical processes that are taken into account are Compton scattering, photoelectric effect, pairmore » production for photons, and elastic scattering, ionization and bremsstrahlung for charged particles.While the spatial discretization is based on the diamond scheme, the angular discretization synergizes finite element method (FEM) and spherical harmonics (SH). Thus, SH is used to globally expand the scattering kernel and FFM is used to locally discretize the angular sphere. As a Result, this hybrid method (FEM-SH) is both accurate in dealing with forward-peaking scattering via FEM, and efficient for multi-energy-group computation via SH. In addition, FEM-SH enables the analytical integration in energy variable of delta scattering kernel for elastic scattering with reduced truncation error from the numerical integration based on the classic SH-based multi-energy-group method. Results: The accuracy of the proposed BFPE solver was benchmarked against Geant4 for photon dose calculation. In particular, FEM-SH had improved accuracy compared to FEM, while both were within 2% of the results obtained with Geant4. Conclusion: A deterministic solver of the Boltzmann-Fokker-Planck equation is developed for dose calculation, and benchmarked against Geant4. Xiang Hong and Hao Gao were partially supported by the NSFC (#11405105), the 973 Program (#2015CB856000) and the Shanghai

  12. From quantum to classical modeling of radiation reaction: A focus on stochasticity effects

    NASA Astrophysics Data System (ADS)

    Niel, F.; Riconda, C.; Amiranoff, F.; Duclous, R.; Grech, M.

    2018-04-01

    Radiation reaction in the interaction of ultrarelativistic electrons with a strong external electromagnetic field is investigated using a kinetic approach in the nonlinear moderately quantum regime. Three complementary descriptions are discussed considering arbitrary geometries of interaction: a deterministic one relying on the quantum-corrected radiation reaction force in the Landau and Lifschitz (LL) form, a linear Boltzmann equation for the electron distribution function, and a Fokker-Planck (FP) expansion in the limit where the emitted photon energies are small with respect to that of the emitting electrons. The latter description is equivalent to a stochastic differential equation where the effect of the radiation reaction appears in the form of the deterministic term corresponding to the quantum-corrected LL friction force, and by a diffusion term accounting for the stochastic nature of photon emission. By studying the evolution of the energy moments of the electron distribution function with the three models, we are able to show that all three descriptions provide similar predictions on the temporal evolution of the average energy of an electron population in various physical situations of interest, even for large values of the quantum parameter χ . The FP and full linear Boltzmann descriptions also allow us to correctly describe the evolution of the energy variance (second-order moment) of the distribution function, while higher-order moments are in general correctly captured with the full linear Boltzmann description only. A general criterion for the limit of validity of each description is proposed, as well as a numerical scheme for the inclusion of the FP description in particle-in-cell codes. This work, not limited to the configuration of a monoenergetic electron beam colliding with a laser pulse, allows further insight into the relative importance of various effects of radiation reaction and in particular of the discrete and stochastic nature of high

  13. Effect of self assembled quantum dots on carrier mobility, with application to modeling the dark current in quantum dot infrared photodetectors

    NASA Astrophysics Data System (ADS)

    Youssef, Sarah; El-Batawy, Yasser M.; Abouelsaood, Ahmed A.

    2016-09-01

    A theoretical method for calculating the electron mobility in quantum dot infrared photodetectors is developed. The mobility calculation is based on a time-dependent, finite-difference solution of the Boltzmann transport equation in a bulk semiconductor material with randomly positioned conical quantum dots. The quantum dots act as scatterers of current carriers (conduction-band electrons in our case), resulting in limiting their mobility. In fact, carrier scattering by quantum dots is typically the dominant factor in determining the mobility in the active region of the quantum dot device. The calculated values of the mobility are used in a recently developed generalized drift-diffusion model for the dark current of the device [Ameen et al., J. Appl. Phys. 115, 063703 (2014)] in order to fix the overall current scale. The results of the model are verified by comparing the predicted dark current characteristics to those experimentally measured and reported for actual InAs/GaAs quantum dot infrared photodetectors. Finally, the effect of the several relevant device parameters, including the operating temperature and the quantum dot average density, is studied.

  14. A particle-particle hybrid method for kinetic and continuum equations

    NASA Astrophysics Data System (ADS)

    Tiwari, Sudarshan; Klar, Axel; Hardt, Steffen

    2009-10-01

    We present a coupling procedure for two different types of particle methods for the Boltzmann and the Navier-Stokes equations. A variant of the DSMC method is applied to simulate the Boltzmann equation, whereas a meshfree Lagrangian particle method, similar to the SPH method, is used for simulations of the Navier-Stokes equations. An automatic domain decomposition approach is used with the help of a continuum breakdown criterion. We apply adaptive spatial and time meshes. The classical Sod's 1D shock tube problem is solved for a large range of Knudsen numbers. Results from Boltzmann, Navier-Stokes and hybrid solvers are compared. The CPU time for the hybrid solver is 3-4 times faster than for the Boltzmann solver.

  15. Lattice Boltzmann model for three-phase viscoelastic fluid flow

    NASA Astrophysics Data System (ADS)

    Xie, Chiyu; Lei, Wenhai; Wang, Moran

    2018-02-01

    A lattice Boltzmann (LB) framework is developed for simulation of three-phase viscoelastic fluid flows in complex geometries. This model is based on a Rothman-Keller type model for immiscible multiphase flows which ensures mass conservation of each component in porous media even for a high density ratio. To account for the viscoelastic effects, the Maxwell constitutive relation is correctly introduced into the momentum equation, which leads to a modified lattice Boltzmann evolution equation for Maxwell fluids by removing the normal but excess viscous term. Our simulation tests indicate that this excess viscous term may induce significant errors. After three benchmark cases, the displacement processes of oil by dispersed polymer are studied as a typical example of three-phase viscoelastic fluid flow. The results show that increasing either the polymer intrinsic viscosity or the elastic modulus will enhance the oil recovery.

  16. Stochastic and Boltzmann-like models for behavioral changes, and their relation to game theory

    NASA Astrophysics Data System (ADS)

    Helbing, Dirk

    1993-03-01

    In the last decade, stochastic models have shown to be very useful for quantitative modelling of social processes. Here, a configurational master equation for the description of behavioral changes by pair interactions of individuals is developed. Three kinds of social pair interactions are distinguished: Avoidance processes, compromising processes, and imitative processes. Computational results are presented for a special case of imitative processes: the competition of two equivalent strategies. They show a phase transition that describes the self-organization of a behavioral convention. This phase transition is further analyzed by examining the equations for the most probable behavioral distribution, which are Boltzmann-like equations. Special cases of Boltzmann-like equations do not obey the H-theorem and have oscillatory or even chaotic solutions. A suitable Taylor approximation leads to the so-called game dynamical equations (also known as selection-mutation equations in the theory of evolution).

  17. Poisson-Boltzmann-Nernst-Planck model

    NASA Astrophysics Data System (ADS)

    Zheng, Qiong; Wei, Guo-Wei

    2011-05-01

    The Poisson-Nernst-Planck (PNP) model is based on a mean-field approximation of ion interactions and continuum descriptions of concentration and electrostatic potential. It provides qualitative explanation and increasingly quantitative predictions of experimental measurements for the ion transport problems in many areas such as semiconductor devices, nanofluidic systems, and biological systems, despite many limitations. While the PNP model gives a good prediction of the ion transport phenomenon for chemical, physical, and biological systems, the number of equations to be solved and the number of diffusion coefficient profiles to be determined for the calculation directly depend on the number of ion species in the system, since each ion species corresponds to one Nernst-Planck equation and one position-dependent diffusion coefficient profile. In a complex system with multiple ion species, the PNP can be computationally expensive and parameter demanding, as experimental measurements of diffusion coefficient profiles are generally quite limited for most confined regions such as ion channels, nanostructures and nanopores. We propose an alternative model to reduce number of Nernst-Planck equations to be solved in complex chemical and biological systems with multiple ion species by substituting Nernst-Planck equations with Boltzmann distributions of ion concentrations. As such, we solve the coupled Poisson-Boltzmann and Nernst-Planck (PBNP) equations, instead of the PNP equations. The proposed PBNP equations are derived from a total energy functional by using the variational principle. We design a number of computational techniques, including the Dirichlet to Neumann mapping, the matched interface and boundary, and relaxation based iterative procedure, to ensure efficient solution of the proposed PBNP equations. Two protein molecules, cytochrome c551 and Gramicidin A, are employed to validate the proposed model under a wide range of bulk ion concentrations and external

  18. The global existence and large time behavior of smooth compressible fluid in an infinitely expanding ball, III: The 3-D Boltzmann equation

    NASA Astrophysics Data System (ADS)

    Yin, Huicheng; Zhao, Wenbin

    2018-01-01

    This paper is a continuation of the works in [35] and [37], where the authors have established the global existence of smooth compressible flows in infinitely expanding balls for inviscid gases and viscid gases, respectively. In this paper, we are concerned with the global existence and large time behavior of compressible Boltzmann gases in an infinitely expanding ball. Such a problem is one of the interesting models in studying the theory of global smooth solutions to multidimensional compressible gases with time dependent boundaries and vacuum states at infinite time. Due to the conservation of mass, the fluid in the expanding ball becomes rarefied and eventually tends to a vacuum state meanwhile there are no appearances of vacuum domains in any part of the expansive ball, which is easily observed in finite time. In the present paper, we will confirm this physical phenomenon for the Boltzmann equation by obtaining the exact lower and upper bound on the macroscopic density function.

  19. Boltzmann brains and the scale-factor cutoff measure of the multiverse

    DOE Office of Scientific and Technical Information (OSTI.GOV)

    De Simone, Andrea; Guth, Alan H.; Linde, Andrei

    2010-09-15

    To make predictions for an eternally inflating 'multiverse', one must adopt a procedure for regulating its divergent spacetime volume. Recently, a new test of such spacetime measures has emerged: normal observers - who evolve in pocket universes cooling from hot big bang conditions - must not be vastly outnumbered by 'Boltzmann brains' - freak observers that pop in and out of existence as a result of rare quantum fluctuations. If the Boltzmann brains prevail, then a randomly chosen observer would be overwhelmingly likely to be surrounded by an empty world, where all but vacuum energy has redshifted away, rather thanmore » the rich structure that we observe. Using the scale-factor cutoff measure, we calculate the ratio of Boltzmann brains to normal observers. We find the ratio to be finite, and give an expression for it in terms of Boltzmann brain nucleation rates and vacuum decay rates. We discuss the conditions that these rates must obey for the ratio to be acceptable, and we discuss estimates of the rates under a variety of assumptions.« less

  20. New solution decomposition and minimization schemes for Poisson-Boltzmann equation in calculation of biomolecular electrostatics

    NASA Astrophysics Data System (ADS)

    Xie, Dexuan

    2014-10-01

    The Poisson-Boltzmann equation (PBE) is one widely-used implicit solvent continuum model in the calculation of electrostatic potential energy for biomolecules in ionic solvent, but its numerical solution remains a challenge due to its strong singularity and nonlinearity caused by its singular distribution source terms and exponential nonlinear terms. To effectively deal with such a challenge, in this paper, new solution decomposition and minimization schemes are proposed, together with a new PBE analysis on solution existence and uniqueness. Moreover, a PBE finite element program package is developed in Python based on the FEniCS program library and GAMer, a molecular surface and volumetric mesh generation program package. Numerical tests on proteins and a nonlinear Born ball model with an analytical solution validate the new solution decomposition and minimization schemes, and demonstrate the effectiveness and efficiency of the new PBE finite element program package.

  1. Boundary Quantum Knizhnik-Zamolodchikov Equations and Bethe Vectors

    NASA Astrophysics Data System (ADS)

    Reshetikhin, Nicolai; Stokman, Jasper; Vlaar, Bart

    2015-06-01

    Solutions to boundary quantum Knizhnik-Zamolodchikov equations are constructed as bilateral sums involving "off-shell" Bethe vectors in case the reflection matrix is diagonal and only the 2-dimensional representation of is involved. We also consider their rational and classical degenerations.

  2. Entropy inequality and hydrodynamic limits for the Boltzmann equation.

    PubMed

    Saint-Raymond, Laure

    2013-12-28

    Boltzmann brought a fundamental contribution to the understanding of the notion of entropy, by giving a microscopic formulation of the second principle of thermodynamics. His ingenious idea, motivated by the works of his contemporaries on the atomic nature of matter, consists of describing gases as huge systems of identical and indistinguishable elementary particles. The state of a gas can therefore be described in a statistical way. The evolution, which introduces couplings, loses part of the information, which is expressed by the decay of the so-called mathematical entropy (the opposite of physical entropy!).

  3. Fast and accurate calculation of dilute quantum gas using Uehling–Uhlenbeck model equation

    DOE Office of Scientific and Technical Information (OSTI.GOV)

    Yano, Ryosuke, E-mail: ryosuke.yano@tokiorisk.co.jp

    The Uehling–Uhlenbeck (U–U) model equation is studied for the fast and accurate calculation of a dilute quantum gas. In particular, the direct simulation Monte Carlo (DSMC) method is used to solve the U–U model equation. DSMC analysis based on the U–U model equation is expected to enable the thermalization to be accurately obtained using a small number of sample particles and the dilute quantum gas dynamics to be calculated in a practical time. Finally, the applicability of DSMC analysis based on the U–U model equation to the fast and accurate calculation of a dilute quantum gas is confirmed by calculatingmore » the viscosity coefficient of a Bose gas on the basis of the Green–Kubo expression and the shock layer of a dilute Bose gas around a cylinder.« less

  4. Simulation on Thermocapillary-Driven Drop Coalescence by Hybrid Lattice Boltzmann Method

    NASA Astrophysics Data System (ADS)

    Xie, Haiqiong; Zeng, Zhong; Zhang, Liangqi; Yokota, Yuui; Kawazoe, Yoshiyuki; Yoshikawa, Akira

    2016-04-01

    A hybrid two-phase model, incorporating lattice Boltzmann method (LBM) and finite difference method (FDM), was developed to investigate the coalescence of two drops during their thermocapillary migration. The lattice Boltzmann method with a multi-relaxation-time (MRT) collision model was applied to solve the flow field for incompressible binary fluids, and the method was implemented in an axisymmetric form. The deformation of the drop interface was captured with the phase-field theory, and the continuum surface force model (CSF) was adopted to introduce the surface tension, which depends on the temperature. Both phase-field equation and the energy equation were solved with the finite difference method. The effects of Marangoni number and Capillary numbers on the drop's motion and coalescence were investigated.

  5. Incompressible limit of the degenerate quantum compressible Navier-Stokes equations with general initial data

    NASA Astrophysics Data System (ADS)

    Kwon, Young-Sam; Li, Fucai

    2018-03-01

    In this paper we study the incompressible limit of the degenerate quantum compressible Navier-Stokes equations in a periodic domain T3 and the whole space R3 with general initial data. In the periodic case, by applying the refined relative entropy method and carrying out the detailed analysis on the oscillations of velocity, we prove rigorously that the gradient part of the weak solutions (velocity) of the degenerate quantum compressible Navier-Stokes equations converge to the strong solution of the incompressible Navier-Stokes equations. Our results improve considerably the ones obtained by Yang, Ju and Yang [25] where only the well-prepared initial data case is considered. While for the whole space case, thanks to the Strichartz's estimates of linear wave equations, we can obtain the convergence of the weak solutions of the degenerate quantum compressible Navier-Stokes equations to the strong solution of the incompressible Navier-Stokes/Euler equations with a linear damping term. Moreover, the convergence rates are also given.

  6. Ion-Conserving Modified Poisson-Boltzmann Theory Considering a Steric Effect in an Electrolyte

    NASA Astrophysics Data System (ADS)

    Sugioka, Hideyuki

    2016-12-01

    The modified Poisson-Nernst-Planck (MPNP) and modified Poisson-Boltzmann (MPB) equations are well known as fundamental equations that consider a steric effect, which prevents unphysical ion concentrations. However, it is unclear whether they are equivalent or not. To clarify this problem, we propose an improved free energy formulation that considers a steric limit with an ion-conserving condition and successfully derive the ion-conserving modified Poisson-Boltzmann (IC-MPB) equations that are equivalent to the MPNP equations. Furthermore, we numerically examine the equivalence by comparing between the IC-MPB solutions obtained by the Newton method and the steady MPNP solutions obtained by the finite-element finite-volume method. A surprising aspect of our finding is that the MPB solutions are much different from the MPNP (IC-MPB) solutions in a confined space. We consider that our findings will significantly contribute to understanding the surface science between solids and liquids.

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

    PubMed

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

    2017-01-01

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

  8. Solvable Hydrodynamics of Quantum Integrable Systems

    NASA Astrophysics Data System (ADS)

    Bulchandani, Vir B.; Vasseur, Romain; Karrasch, Christoph; Moore, Joel E.

    2017-12-01

    The conventional theory of hydrodynamics describes the evolution in time of chaotic many-particle systems from local to global equilibrium. In a quantum integrable system, local equilibrium is characterized by a local generalized Gibbs ensemble or equivalently a local distribution of pseudomomenta. We study time evolution from local equilibria in such models by solving a certain kinetic equation, the "Bethe-Boltzmann" equation satisfied by the local pseudomomentum density. Explicit comparison with density matrix renormalization group time evolution of a thermal expansion in the XXZ model shows that hydrodynamical predictions from smooth initial conditions can be remarkably accurate, even for small system sizes. Solutions are also obtained in the Lieb-Liniger model for free expansion into vacuum and collisions between clouds of particles, which model experiments on ultracold one-dimensional Bose gases.

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

    DOE Office of Scientific and Technical Information (OSTI.GOV)

    Chou, Chia-Chun, E-mail: ccchou@mx.nthu.edu.tw

    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 simultaneouslymore » 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.« less

  10. Statistical mechanics of unsupervised feature learning in a restricted Boltzmann machine with binary synapses

    NASA Astrophysics Data System (ADS)

    Huang, Haiping

    2017-05-01

    Revealing hidden features in unlabeled data is called unsupervised feature learning, which plays an important role in pretraining a deep neural network. Here we provide a statistical mechanics analysis of the unsupervised learning in a restricted Boltzmann machine with binary synapses. A message passing equation to infer the hidden feature is derived, and furthermore, variants of this equation are analyzed. A statistical analysis by replica theory describes the thermodynamic properties of the model. Our analysis confirms an entropy crisis preceding the non-convergence of the message passing equation, suggesting a discontinuous phase transition as a key characteristic of the restricted Boltzmann machine. Continuous phase transition is also confirmed depending on the embedded feature strength in the data. The mean-field result under the replica symmetric assumption agrees with that obtained by running message passing algorithms on single instances of finite sizes. Interestingly, in an approximate Hopfield model, the entropy crisis is absent, and a continuous phase transition is observed instead. We also develop an iterative equation to infer the hyper-parameter (temperature) hidden in the data, which in physics corresponds to iteratively imposing Nishimori condition. Our study provides insights towards understanding the thermodynamic properties of the restricted Boltzmann machine learning, and moreover important theoretical basis to build simplified deep networks.

  11. Dynamics of open quantum systems by interpolation of von Neumann and classical master equations, and its application to quantum annealing

    NASA Astrophysics Data System (ADS)

    Kadowaki, Tadashi

    2018-02-01

    We propose a method to interpolate dynamics of von Neumann and classical master equations with an arbitrary mixing parameter to investigate the thermal effects in quantum dynamics. The two dynamics are mixed by intervening to continuously modify their solutions, thus coupling them indirectly instead of directly introducing a coupling term. This maintains the quantum system in a pure state even after the introduction of thermal effects and obtains not only a density matrix but also a state vector representation. Further, we demonstrate that the dynamics of a two-level system can be rewritten as a set of standard differential equations, resulting in quantum dynamics that includes thermal relaxation. These equations are equivalent to the optical Bloch equations at the weak coupling and asymptotic limits, implying that the dynamics cause thermal effects naturally. Numerical simulations of ferromagnetic and frustrated systems support this idea. Finally, we use this method to study thermal effects in quantum annealing, revealing nontrivial performance improvements for a spin glass model over a certain range of annealing time. This result may enable us to optimize the annealing time of real annealing machines.

  12. Quantum computational complexity, Einstein's equations and accelerated expansion of the Universe

    NASA Astrophysics Data System (ADS)

    Ge, Xian-Hui; Wang, Bin

    2018-02-01

    We study the relation between quantum computational complexity and general relativity. The quantum computational complexity is proposed to be quantified by the shortest length of geodesic quantum curves. We examine the complexity/volume duality in a geodesic causal ball in the framework of Fermi normal coordinates and derive the full non-linear Einstein equation. Using insights from the complexity/action duality, we argue that the accelerated expansion of the universe could be driven by the quantum complexity and free from coincidence and fine-tunning problems.

  13. Equivalent Quantum Equations in a System Inspired by Bouncing Droplets Experiments

    NASA Astrophysics Data System (ADS)

    Borghesi, Christian

    2017-07-01

    In this paper we study a classical and theoretical system which consists of an elastic medium carrying transverse waves and one point-like high elastic medium density, called concretion. We compute the equation of motion for the concretion as well as the wave equation of this system. Afterwards we always consider the case where the concretion is not the wave source any longer. Then the concretion obeys a general and covariant guidance formula, which leads in low-velocity approximation to an equivalent de Broglie-Bohm guidance formula. The concretion moves then as if exists an equivalent quantum potential. A strictly equivalent free Schrödinger equation is retrieved, as well as the quantum stationary states in a linear or spherical cavity. We compute the energy (and momentum) of the concretion, naturally defined from the energy (and momentum) density of the vibrating elastic medium. Provided one condition about the amplitude of oscillation is fulfilled, it strikingly appears that the energy and momentum of the concretion not only are written in the same form as in quantum mechanics, but also encapsulate equivalent relativistic formulas.

  14. Poisson-Boltzmann-Nernst-Planck model

    DOE Office of Scientific and Technical Information (OSTI.GOV)

    Zheng Qiong; Wei Guowei; Department of Electrical and Computer Engineering, Michigan State University, East Lansing, Michigan 48824

    2011-05-21

    The Poisson-Nernst-Planck (PNP) model is based on a mean-field approximation of ion interactions and continuum descriptions of concentration and electrostatic potential. It provides qualitative explanation and increasingly quantitative predictions of experimental measurements for the ion transport problems in many areas such as semiconductor devices, nanofluidic systems, and biological systems, despite many limitations. While the PNP model gives a good prediction of the ion transport phenomenon for chemical, physical, and biological systems, the number of equations to be solved and the number of diffusion coefficient profiles to be determined for the calculation directly depend on the number of ion species inmore » the system, since each ion species corresponds to one Nernst-Planck equation and one position-dependent diffusion coefficient profile. In a complex system with multiple ion species, the PNP can be computationally expensive and parameter demanding, as experimental measurements of diffusion coefficient profiles are generally quite limited for most confined regions such as ion channels, nanostructures and nanopores. We propose an alternative model to reduce number of Nernst-Planck equations to be solved in complex chemical and biological systems with multiple ion species by substituting Nernst-Planck equations with Boltzmann distributions of ion concentrations. As such, we solve the coupled Poisson-Boltzmann and Nernst-Planck (PBNP) equations, instead of the PNP equations. The proposed PBNP equations are derived from a total energy functional by using the variational principle. We design a number of computational techniques, including the Dirichlet to Neumann mapping, the matched interface and boundary, and relaxation based iterative procedure, to ensure efficient solution of the proposed PBNP equations. Two protein molecules, cytochrome c551 and Gramicidin A, are employed to validate the proposed model under a wide range of bulk ion concentrations and

  15. Poisson-Boltzmann-Nernst-Planck model.

    PubMed

    Zheng, Qiong; Wei, Guo-Wei

    2011-05-21

    The Poisson-Nernst-Planck (PNP) model is based on a mean-field approximation of ion interactions and continuum descriptions of concentration and electrostatic potential. It provides qualitative explanation and increasingly quantitative predictions of experimental measurements for the ion transport problems in many areas such as semiconductor devices, nanofluidic systems, and biological systems, despite many limitations. While the PNP model gives a good prediction of the ion transport phenomenon for chemical, physical, and biological systems, the number of equations to be solved and the number of diffusion coefficient profiles to be determined for the calculation directly depend on the number of ion species in the system, since each ion species corresponds to one Nernst-Planck equation and one position-dependent diffusion coefficient profile. In a complex system with multiple ion species, the PNP can be computationally expensive and parameter demanding, as experimental measurements of diffusion coefficient profiles are generally quite limited for most confined regions such as ion channels, nanostructures and nanopores. We propose an alternative model to reduce number of Nernst-Planck equations to be solved in complex chemical and biological systems with multiple ion species by substituting Nernst-Planck equations with Boltzmann distributions of ion concentrations. As such, we solve the coupled Poisson-Boltzmann and Nernst-Planck (PBNP) equations, instead of the PNP equations. The proposed PBNP equations are derived from a total energy functional by using the variational principle. We design a number of computational techniques, including the Dirichlet to Neumann mapping, the matched interface and boundary, and relaxation based iterative procedure, to ensure efficient solution of the proposed PBNP equations. Two protein molecules, cytochrome c551 and Gramicidin A, are employed to validate the proposed model under a wide range of bulk ion concentrations and external

  16. Generalized Spencer-Lewis equation

    DOE Office of Scientific and Technical Information (OSTI.GOV)

    Filippone, W.L.

    The Spencer-Lewis equation, which describes electron transport in homogeneous media when continuous slowing down theory is valid, is derived from the Boltzmann equation. Also derived is a time-dependent generalized Spencer-Lewis equation valid for inhomogeneous media. An independent verification of this last equation is obtained for the one-dimensional case using particle balance considerations.

  17. Evaluation of the Performance of the Hybrid Lattice Boltzmann Based Numerical Flux

    NASA Astrophysics Data System (ADS)

    Zheng, H. W.; Shu, C.

    2016-06-01

    It is well known that the numerical scheme is a key factor to the stability and accuracy of a Navier-Stokes solver. Recently, a new hybrid lattice Boltzmann numerical flux (HLBFS) is developed by Shu's group. It combines two different LBFS schemes by a switch function. It solves the Boltzmann equation instead of the Euler equation. In this article, the main object is to evaluate the ability of this HLBFS scheme by our in-house cell centered hybrid mesh based Navier-Stokes code. Its performance is examined by several widely-used bench-mark test cases. The comparisons on results between calculation and experiment are conducted. They show that the scheme can capture the shock wave as well as the resolving of boundary layer.

  18. Stability of Nonlinear Wave Patterns to the Bipolar Vlasov-Poisson-Boltzmann System

    NASA Astrophysics Data System (ADS)

    Li, Hailiang; Wang, Yi; Yang, Tong; Zhong, Mingying

    2018-04-01

    The main purpose of the present paper is to investigate the nonlinear stability of viscous shock waves and rarefaction waves for the bipolar Vlasov-Poisson-Boltzmann (VPB) system. To this end, motivated by the micro-macro decomposition to the Boltzmann equation in Liu and Yu (Commun Math Phys 246:133-179, 2004) and Liu et al. (Physica D 188:178-192, 2004), we first set up a new micro-macro decomposition around the local Maxwellian related to the bipolar VPB system and give a unified framework to study the nonlinear stability of the basic wave patterns to the system. Then, as applications of this new decomposition, the time-asymptotic stability of the two typical nonlinear wave patterns, viscous shock waves and rarefaction waves are proved for the 1D bipolar VPB system. More precisely, it is first proved that the linear superposition of two Boltzmann shock profiles in the first and third characteristic fields is nonlinearly stable to the 1D bipolar VPB system up to some suitable shifts without the zero macroscopic mass conditions on the initial perturbations. Then the time-asymptotic stability of the rarefaction wave fan to compressible Euler equations is proved for the 1D bipolar VPB system. These two results are concerned with the nonlinear stability of wave patterns for Boltzmann equation coupled with additional (electric) forces, which together with spectral analysis made in Li et al. (Indiana Univ Math J 65(2):665-725, 2016) sheds light on understanding the complicated dynamic behaviors around the wave patterns in the transportation of charged particles under the binary collisions, mutual interactions, and the effect of the electrostatic potential forces.

  19. Lattice Boltzmann model for numerical relativity.

    PubMed

    Ilseven, E; Mendoza, M

    2016-02-01

    In the Z4 formulation, Einstein equations are written as a set of flux conservative first-order hyperbolic equations that resemble fluid dynamics equations. Based on this formulation, we construct a lattice Boltzmann model for numerical relativity and validate it with well-established tests, also known as "apples with apples." Furthermore, we find that by increasing the relaxation time, we gain stability at the cost of losing accuracy, and by decreasing the lattice spacings while keeping a constant numerical diffusivity, the accuracy and stability of our simulations improve. Finally, in order to show the potential of our approach, a linear scaling law for parallelization with respect to number of CPU cores is demonstrated. Our model represents the first step in using lattice kinetic theory to solve gravitational problems.

  20. Lattice Boltzmann method for rain-induced overland flow

    NASA Astrophysics Data System (ADS)

    Ding, Yu; Liu, Haifei; Peng, Yong; Xing, Liming

    2018-07-01

    Complex rainfall situations can generate overland flow with complex hydrodynamic characteristics, affecting the surface configuration (i.e. sheet erosion) and environment to varying degrees. Reliable numerical simulations can provide a scientific method for the optimization of environmental management. A mesoscopic numerical method, the lattice Boltzmann method, was employed to simulate overland flows. To deal with complex rainfall, two schemes were introduced to improve the lattice Boltzmann equation and the local equilibrium function, respectively. Four typical cases with differences in rainfall, bed roughness, and slopes were selected to test the accuracy and applicability of the proposed schemes. It was found that the simulated results were in good agreement with the experimental data, analytical values, and the results produced by other models.

  1. Linear and nonlinear spectroscopy from quantum master equations.

    PubMed

    Fetherolf, Jonathan H; Berkelbach, Timothy C

    2017-12-28

    We investigate the accuracy of the second-order time-convolutionless (TCL2) quantum master equation for the calculation of linear and nonlinear spectroscopies of multichromophore systems. We show that even for systems with non-adiabatic coupling, the TCL2 master equation predicts linear absorption spectra that are accurate over an extremely broad range of parameters and well beyond what would be expected based on the perturbative nature of the approach; non-equilibrium population dynamics calculated with TCL2 for identical parameters are significantly less accurate. For third-order (two-dimensional) spectroscopy, the importance of population dynamics and the violation of the so-called quantum regression theorem degrade the accuracy of TCL2 dynamics. To correct these failures, we combine the TCL2 approach with a classical ensemble sampling of slow microscopic bath degrees of freedom, leading to an efficient hybrid quantum-classical scheme that displays excellent accuracy over a wide range of parameters. In the spectroscopic setting, the success of such a hybrid scheme can be understood through its separate treatment of homogeneous and inhomogeneous broadening. Importantly, the presented approach has the computational scaling of TCL2, with the modest addition of an embarrassingly parallel prefactor associated with ensemble sampling. The presented approach can be understood as a generalized inhomogeneous cumulant expansion technique, capable of treating multilevel systems with non-adiabatic dynamics.

  2. Linear and nonlinear spectroscopy from quantum master equations

    NASA Astrophysics Data System (ADS)

    Fetherolf, Jonathan H.; Berkelbach, Timothy C.

    2017-12-01

    We investigate the accuracy of the second-order time-convolutionless (TCL2) quantum master equation for the calculation of linear and nonlinear spectroscopies of multichromophore systems. We show that even for systems with non-adiabatic coupling, the TCL2 master equation predicts linear absorption spectra that are accurate over an extremely broad range of parameters and well beyond what would be expected based on the perturbative nature of the approach; non-equilibrium population dynamics calculated with TCL2 for identical parameters are significantly less accurate. For third-order (two-dimensional) spectroscopy, the importance of population dynamics and the violation of the so-called quantum regression theorem degrade the accuracy of TCL2 dynamics. To correct these failures, we combine the TCL2 approach with a classical ensemble sampling of slow microscopic bath degrees of freedom, leading to an efficient hybrid quantum-classical scheme that displays excellent accuracy over a wide range of parameters. In the spectroscopic setting, the success of such a hybrid scheme can be understood through its separate treatment of homogeneous and inhomogeneous broadening. Importantly, the presented approach has the computational scaling of TCL2, with the modest addition of an embarrassingly parallel prefactor associated with ensemble sampling. The presented approach can be understood as a generalized inhomogeneous cumulant expansion technique, capable of treating multilevel systems with non-adiabatic dynamics.

  3. Quantum theory of multiscale coarse-graining.

    PubMed

    Han, Yining; Jin, Jaehyeok; Wagner, Jacob W; Voth, Gregory A

    2018-03-14

    Coarse-grained (CG) models serve as a powerful tool to simulate molecular systems at much longer temporal and spatial scales. Previously, CG models and methods have been built upon classical statistical mechanics. The present paper develops a theory and numerical methodology for coarse-graining in quantum statistical mechanics, by generalizing the multiscale coarse-graining (MS-CG) method to quantum Boltzmann statistics. A rigorous derivation of the sufficient thermodynamic consistency condition is first presented via imaginary time Feynman path integrals. It identifies the optimal choice of CG action functional and effective quantum CG (qCG) force field to generate a quantum MS-CG (qMS-CG) description of the equilibrium system that is consistent with the quantum fine-grained model projected onto the CG variables. A variational principle then provides a class of algorithms for optimally approximating the qMS-CG force fields. Specifically, a variational method based on force matching, which was also adopted in the classical MS-CG theory, is generalized to quantum Boltzmann statistics. The qMS-CG numerical algorithms and practical issues in implementing this variational minimization procedure are also discussed. Then, two numerical examples are presented to demonstrate the method. Finally, as an alternative strategy, a quasi-classical approximation for the thermal density matrix expressed in the CG variables is derived. This approach provides an interesting physical picture for coarse-graining in quantum Boltzmann statistical mechanics in which the consistency with the quantum particle delocalization is obviously manifest, and it opens up an avenue for using path integral centroid-based effective classical force fields in a coarse-graining methodology.

  4. Quantum criticality and black holes.

    PubMed

    Sachdev, Subir; Müller, Markus

    2009-04-22

    Many condensed matter experiments explore the finite temperature dynamics of systems near quantum critical points. Often, there are no well-defined quasiparticle excitations, and so quantum kinetic equations do not describe the transport properties completely. The theory shows that the transport coefficients are not proportional to a mean free scattering time (as is the case in the Boltzmann theory of quasiparticles), but are completely determined by the absolute temperature and by equilibrium thermodynamic observables. Recently, explicit solutions of this quantum critical dynamics have become possible via the anti-de Sitter/conformal field theory duality discovered in string theory. This shows that the quantum critical theory provides a holographic description of the quantum theory of black holes in a negatively curved anti-de Sitter space, and relates its transport coefficients to properties of the Hawking radiation from the black hole. We review how insights from this connection have led to new results for experimental systems: (i) the vicinity of the superfluid-insulator transition in the presence of an applied magnetic field, and its possible application to measurements of the Nernst effect in the cuprates, (ii) the magnetohydrodynamics of the plasma of Dirac electrons in graphene and the prediction of a hydrodynamic cyclotron resonance.

  5. A Pedagogical Approach to the Boltzmann Factor through Experiments and Simulations

    ERIC Educational Resources Information Center

    Battaglia, O. R.; Bonura, A.; Sperandeo-Mineo, R. M.

    2009-01-01

    The Boltzmann factor is the basis of a huge amount of thermodynamic and statistical physics, both classical and quantum. It governs the behaviour of all systems in nature that are exchanging energy with their environment. To understand why the expression has this specific form involves a deep mathematical analysis, whose flow of logic is hard to…

  6. pK(A) in proteins solving the Poisson-Boltzmann equation with finite elements.

    PubMed

    Sakalli, Ilkay; Knapp, Ernst-Walter

    2015-11-05

    Knowledge on pK(A) values is an eminent factor to understand the function of proteins in living systems. We present a novel approach demonstrating that the finite element (FE) method of solving the linearized Poisson-Boltzmann equation (lPBE) can successfully be used to compute pK(A) values in proteins with high accuracy as a possible replacement to finite difference (FD) method. For this purpose, we implemented the software molecular Finite Element Solver (mFES) in the framework of the Karlsberg+ program to compute pK(A) values. This work focuses on a comparison between pK(A) computations obtained with the well-established FD method and with the new developed FE method mFES, solving the lPBE using protein crystal structures without conformational changes. Accurate and coarse model systems are set up with mFES using a similar number of unknowns compared with the FD method. Our FE method delivers results for computations of pK(A) values and interaction energies of titratable groups, which are comparable in accuracy. We introduce different thermodynamic cycles to evaluate pK(A) values and we show for the FE method how different parameters influence the accuracy of computed pK(A) values. © 2015 Wiley Periodicals, Inc.

  7. An Immersed Boundary-Lattice Boltzmann Method for Simulating Particulate Flows

    NASA Astrophysics Data System (ADS)

    Zhang, Baili; Cheng, Ming; Lou, Jing

    2013-11-01

    A two-dimensional momentum exchange-based immersed boundary-lattice Boltzmann method developed by X.D. Niu et al. (2006) has been extended in three-dimensions for solving fluid-particles interaction problems. This method combines the most desirable features of the lattice Boltzmann method and the immersed boundary method by using a regular Eulerian mesh for the flow domain and a Lagrangian mesh for the moving particles in the flow field. The non-slip boundary conditions for the fluid and the particles are enforced by adding a force density term into the lattice Boltzmann equation, and the forcing term is simply calculated by the momentum exchange of the boundary particle density distribution functions, which are interpolated by the Lagrangian polynomials from the underlying Eulerian mesh. This method preserves the advantages of lattice Boltzmann method in tracking a group of particles and, at the same time, provides an alternative approach to treat solid-fluid boundary conditions. Numerical validations show that the present method is very accurate and efficient. The present method will be further developed to simulate more complex problems with particle deformation, particle-bubble and particle-droplet interactions.

  8. Nonequilibrium scheme for computing the flux of the convection-diffusion equation in the framework of the lattice Boltzmann method.

    PubMed

    Chai, Zhenhua; Zhao, T S

    2014-07-01

    In this paper, we propose a local nonequilibrium scheme for computing the flux of the convection-diffusion equation with a source term in the framework of the multiple-relaxation-time (MRT) lattice Boltzmann method (LBM). Both the Chapman-Enskog analysis and the numerical results show that, at the diffusive scaling, the present nonequilibrium scheme has a second-order convergence rate in space. A comparison between the nonequilibrium scheme and the conventional second-order central-difference scheme indicates that, although both schemes have a second-order convergence rate in space, the present nonequilibrium scheme is more accurate than the central-difference scheme. In addition, the flux computation rendered by the present scheme also preserves the parallel computation feature of the LBM, making the scheme more efficient than conventional finite-difference schemes in the study of large-scale problems. Finally, a comparison between the single-relaxation-time model and the MRT model is also conducted, and the results show that the MRT model is more accurate than the single-relaxation-time model, both in solving the convection-diffusion equation and in computing the flux.

  9. Non-Markovian stochastic Schrödinger equations: Generalization to real-valued noise using quantum-measurement theory

    NASA Astrophysics Data System (ADS)

    Gambetta, Jay; Wiseman, H. M.

    2002-07-01

    Do stochastic Schrödinger equations, also known as unravelings, have a physical interpretation? In the Markovian limit, where the system on average obeys a master equation, the answer is yes. Markovian stochastic Schrödinger equations generate quantum trajectories for the system state conditioned on continuously monitoring the bath. For a given master equation, there are many different unravelings, corresponding to different sorts of measurement on the bath. In this paper we address the non-Markovian case, and in particular the sort of stochastic Schrödinger equation introduced by Strunz, Diósi, and Gisin [Phys. Rev. Lett. 82, 1801 (1999)]. Using a quantum-measurement theory approach, we rederive their unraveling that involves complex-valued Gaussian noise. We also derive an unraveling involving real-valued Gaussian noise. We show that in the Markovian limit, these two unravelings correspond to heterodyne and homodyne detection, respectively. Although we use quantum-measurement theory to define these unravelings, we conclude that the stochastic evolution of the system state is not a true quantum trajectory, as the identity of the state through time is a fiction.

  10. 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.

  11. Transport in semiconductor nanowire superlattices described by coupled quantum mechanical and kinetic models.

    PubMed

    Alvaro, M; Bonilla, L L; Carretero, M; Melnik, R V N; Prabhakar, S

    2013-08-21

    In this paper we develop a kinetic model for the analysis of semiconductor superlattices, accounting for quantum effects. The model consists of a Boltzmann-Poisson type system of equations with simplified Bhatnagar-Gross-Krook collisions, obtained from the general time-dependent Schrödinger-Poisson model using Wigner functions. This system for superlattice transport is supplemented by the quantum mechanical part of the model based on the Ben-Daniel-Duke form of the Schrödinger equation for a cylindrical superlattice of finite radius. The resulting energy spectrum is used to characterize the Fermi-Dirac distribution that appears in the Bhatnagar-Gross-Krook collision, thereby coupling the quantum mechanical and kinetic parts of the model. The kinetic model uses the dispersion relation obtained by the generalized Kronig-Penney method, and allows us to estimate radii of quantum wire superlattices that have the same miniband widths as in experiments. It also allows us to determine more accurately the time-dependent characteristics of superlattices, in particular their current density. Results, for several experimentally grown superlattices, are discussed in the context of self-sustained coherent oscillations of the current density which are important in an increasing range of current and potential applications.

  12. Boundary condition at a two-phase interface in the lattice Boltzmann method for the convection-diffusion equation.

    PubMed

    Yoshida, Hiroaki; Kobayashi, Takayuki; Hayashi, Hidemitsu; Kinjo, Tomoyuki; Washizu, Hitoshi; Fukuzawa, Kenji

    2014-07-01

    A boundary scheme in the lattice Boltzmann method (LBM) for the convection-diffusion equation, which correctly realizes the internal boundary condition at the interface between two phases with different transport properties, is presented. The difficulty in satisfying the continuity of flux at the interface in a transient analysis, which is inherent in the conventional LBM, is overcome by modifying the collision operator and the streaming process of the LBM. An asymptotic analysis of the scheme is carried out in order to clarify the role played by the adjustable parameters involved in the scheme. As a result, the internal boundary condition is shown to be satisfied with second-order accuracy with respect to the lattice interval, if we assign appropriate values to the adjustable parameters. In addition, two specific problems are numerically analyzed, and comparison with the analytical solutions of the problems numerically validates the proposed scheme.

  13. Comparison of fluid neutral models for one-dimensional plasma edge modeling with a finite volume solution of the Boltzmann equation

    DOE Office of Scientific and Technical Information (OSTI.GOV)

    Horsten, N., E-mail: niels.horsten@kuleuven.be; Baelmans, M.; Dekeyser, W.

    2016-01-15

    We derive fluid neutral approximations for a simplified 1D edge plasma model, suitable to study the neutral behavior close to the target of a nuclear fusion divertor, and compare its solutions to the solution of the corresponding kinetic Boltzmann equation. The plasma is considered as a fixed background extracted from a detached 2D simulation. We show that the Maxwellian equilibrium distribution is already obtained very close to the target, justifying the use of a fluid approximation. We compare three fluid neutral models: (i) a diffusion model; (ii) a pressure-diffusion model (i.e., a combination of a continuity and momentum equation) assumingmore » equal neutral and ion temperatures; and (iii) the pressure-diffusion model coupled to a neutral energy equation taking into account temperature differences between neutrals and ions. Partial reflection of neutrals reaching the boundaries is included in both the kinetic and fluid models. We propose two methods to obtain an incident neutral flux boundary condition for the fluid models: one based on a diffusion approximation and the other assuming a truncated Chapman-Enskog distribution. The pressure-diffusion model predicts the plasma sources very well. The diffusion boundary condition gives slightly better results overall. Although including an energy equation still improves the results, the assumption of equal ion and neutral temperature already gives a very good approximation.« less

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

    NASA Astrophysics Data System (ADS)

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

    2016-04-01

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

  15. Neural-Network Quantum States, String-Bond States, and Chiral Topological States

    NASA Astrophysics Data System (ADS)

    Glasser, Ivan; Pancotti, Nicola; August, Moritz; Rodriguez, Ivan D.; Cirac, J. Ignacio

    2018-01-01

    Neural-network quantum states have recently been introduced as an Ansatz for describing the wave function of quantum many-body systems. We show that there are strong connections between neural-network quantum states in the form of restricted Boltzmann machines and some classes of tensor-network states in arbitrary dimensions. In particular, we demonstrate that short-range restricted Boltzmann machines are entangled plaquette states, while fully connected restricted Boltzmann machines are string-bond states with a nonlocal geometry and low bond dimension. These results shed light on the underlying architecture of restricted Boltzmann machines and their efficiency at representing many-body quantum states. String-bond states also provide a generic way of enhancing the power of neural-network quantum states and a natural generalization to systems with larger local Hilbert space. We compare the advantages and drawbacks of these different classes of states and present a method to combine them together. This allows us to benefit from both the entanglement structure of tensor networks and the efficiency of neural-network quantum states into a single Ansatz capable of targeting the wave function of strongly correlated systems. While it remains a challenge to describe states with chiral topological order using traditional tensor networks, we show that, because of their nonlocal geometry, neural-network quantum states and their string-bond-state extension can describe a lattice fractional quantum Hall state exactly. In addition, we provide numerical evidence that neural-network quantum states can approximate a chiral spin liquid with better accuracy than entangled plaquette states and local string-bond states. Our results demonstrate the efficiency of neural networks to describe complex quantum wave functions and pave the way towards the use of string-bond states as a tool in more traditional machine-learning applications.

  16. Quantum dynamics in continuum for proton transport—Generalized correlation

    NASA Astrophysics Data System (ADS)

    Chen, Duan; Wei, Guo-Wei

    2012-04-01

    As a key process of many biological reactions such as biological energy transduction or human sensory systems, proton transport has attracted much research attention in biological, biophysical, and mathematical fields. A quantum dynamics in continuum framework has been proposed to study proton permeation through membrane proteins in our earlier work and the present work focuses on the generalized correlation of protons with their environment. Being complementary to electrostatic potentials, generalized correlations consist of proton-proton, proton-ion, proton-protein, and proton-water interactions. In our approach, protons are treated as quantum particles while other components of generalized correlations are described classically and in different levels of approximations upon simulation feasibility and difficulty. Specifically, the membrane protein is modeled as a group of discrete atoms, while ion densities are approximated by Boltzmann distributions, and water molecules are represented as a dielectric continuum. These proton-environment interactions are formulated as convolutions between number densities of species and their corresponding interaction kernels, in which parameters are obtained from experimental data. In the present formulation, generalized correlations are important components in the total Hamiltonian of protons, and thus is seamlessly embedded in the multiscale/multiphysics total variational model of the system. It takes care of non-electrostatic interactions, including the finite size effect, the geometry confinement induced channel barriers, dehydration and hydrogen bond effects, etc. The variational principle or the Euler-Lagrange equation is utilized to minimize the total energy functional, which includes the total Hamiltonian of protons, and obtain a new version of generalized Laplace-Beltrami equation, generalized Poisson-Boltzmann equation and generalized Kohn-Sham equation. A set of numerical algorithms, such as the matched interface and

  17. Isotropic quantum walks on lattices and the Weyl equation

    NASA Astrophysics Data System (ADS)

    D'Ariano, Giacomo Mauro; Erba, Marco; Perinotti, Paolo

    2017-12-01

    We present a thorough classification of the isotropic quantum walks on lattices of dimension d =1 ,2 ,3 with a coin system of dimension s =2 . For d =3 there exist two isotropic walks, namely, the Weyl quantum walks presented in the work of D'Ariano and Perinotti [G. M. D'Ariano and P. Perinotti, Phys. Rev. A 90, 062106 (2014), 10.1103/PhysRevA.90.062106], resulting in the derivation of the Weyl equation from informational principles. The present analysis, via a crucial use of isotropy, is significantly shorter and avoids a superfluous technical assumption, making the result completely general.

  18. Quantum Dynamics in Continuum for Proton Transport I: Basic Formulation.

    PubMed

    Chen, Duan; Wei, Guo-Wei

    2013-01-01

    Proton transport is one of the most important and interesting phenomena in living cells. The present work proposes a multiscale/multiphysics model for the understanding of the molecular mechanism of proton transport in transmembrane proteins. We describe proton dynamics quantum mechanically via a density functional approach while implicitly model other solvent ions as a dielectric continuum to reduce the number of degrees of freedom. The densities of all other ions in the solvent are assumed to obey the Boltzmann distribution. The impact of protein molecular structure and its charge polarization on the proton transport is considered explicitly at the atomic level. We formulate a total free energy functional to put proton kinetic and potential energies as well as electrostatic energy of all ions on an equal footing. The variational principle is employed to derive nonlinear governing equations for the proton transport system. Generalized Poisson-Boltzmann equation and Kohn-Sham equation are obtained from the variational framework. Theoretical formulations for the proton density and proton conductance are constructed based on fundamental principles. The molecular surface of the channel protein is utilized to split the discrete protein domain and the continuum solvent domain, and facilitate the multiscale discrete/continuum/quantum descriptions. A number of mathematical algorithms, including the Dirichlet to Neumann mapping, matched interface and boundary method, Gummel iteration, and Krylov space techniques are utilized to implement the proposed model in a computationally efficient manner. The Gramicidin A (GA) channel is used to demonstrate the performance of the proposed proton transport model and validate the efficiency of proposed mathematical algorithms. The electrostatic characteristics of the GA channel is analyzed with a wide range of model parameters. The proton conductances are studied over a number of applied voltages and reference concentrations. A

  19. Discrete effect on the halfway bounce-back boundary condition of multiple-relaxation-time lattice Boltzmann model for convection-diffusion equations.

    PubMed

    Cui, Shuqi; Hong, Ning; Shi, Baochang; Chai, Zhenhua

    2016-04-01

    In this paper, we will focus on the multiple-relaxation-time (MRT) lattice Boltzmann model for two-dimensional convection-diffusion equations (CDEs), and analyze the discrete effect on the halfway bounce-back (HBB) boundary condition (or sometimes called bounce-back boundary condition) of the MRT model where three different discrete velocity models are considered. We first present a theoretical analysis on the discrete effect of the HBB boundary condition for the simple problems with a parabolic distribution in the x or y direction, and a numerical slip proportional to the second-order of lattice spacing is observed at the boundary, which means that the MRT model has a second-order convergence rate in space. The theoretical analysis also shows that the numerical slip can be eliminated in the MRT model through tuning the free relaxation parameter corresponding to the second-order moment, while it cannot be removed in the single-relaxation-time model or the Bhatnagar-Gross-Krook model unless the relaxation parameter related to the diffusion coefficient is set to be a special value. We then perform some simulations to confirm our theoretical results, and find that the numerical results are consistent with our theoretical analysis. Finally, we would also like to point out the present analysis can be extended to other boundary conditions of lattice Boltzmann models for CDEs.

  20. Quantum weak turbulence with applications to semiconductor lasers

    NASA Astrophysics Data System (ADS)

    Lvov, Yuri Victorovich

    Based on a model Hamiltonian appropriate for the description of fermionic systems such as semiconductor lasers, we describe a natural asymptotic closure of the BBGKY hierarchy in complete analogy with that derived for classical weak turbulence. The main features of the interaction Hamiltonian are the inclusion of full Fermi statistics containing Pauli blocking and a simple, phenomenological, uniformly weak two particle interaction potential equivalent to the static screening approximation. The resulting asymytotic closure and quantum kinetic Boltzmann equation are derived in a self consistent manner without resorting to a priori statistical hypotheses or cumulant discard assumptions. We find a new class of solutions to the quantum kinetic equation which are analogous to the Kolmogorov spectra of hydrodynamics and classical weak turbulence. They involve finite fluxes of particles and energy across momentum space and are particularly relevant for describing the behavior of systems containing sources and sinks. We explore these solutions by using differential approximation to collision integral. We make a prima facie case that these finite flux solutions can be important in the context of semiconductor lasers. We show that semiconductor laser output efficiency can be improved by exciting these finite flux solutions. Numerical simulations of the semiconductor Maxwell Bloch equations support the claim.

  1. Moving charged particles in lattice Boltzmann-based electrokinetics

    NASA Astrophysics Data System (ADS)

    Kuron, Michael; Rempfer, Georg; Schornbaum, Florian; Bauer, Martin; Godenschwager, Christian; Holm, Christian; de Graaf, Joost

    2016-12-01

    The motion of ionic solutes and charged particles under the influence of an electric field and the ensuing hydrodynamic flow of the underlying solvent is ubiquitous in aqueous colloidal suspensions. The physics of such systems is described by a coupled set of differential equations, along with boundary conditions, collectively referred to as the electrokinetic equations. Capuani et al. [J. Chem. Phys. 121, 973 (2004)] introduced a lattice-based method for solving this system of equations, which builds upon the lattice Boltzmann algorithm for the simulation of hydrodynamic flow and exploits computational locality. However, thus far, a description of how to incorporate moving boundary conditions into the Capuani scheme has been lacking. Moving boundary conditions are needed to simulate multiple arbitrarily moving colloids. In this paper, we detail how to introduce such a particle coupling scheme, based on an analogue to the moving boundary method for the pure lattice Boltzmann solver. The key ingredients in our method are mass and charge conservation for the solute species and a partial-volume smoothing of the solute fluxes to minimize discretization artifacts. We demonstrate our algorithm's effectiveness by simulating the electrophoresis of charged spheres in an external field; for a single sphere we compare to the equivalent electro-osmotic (co-moving) problem. Our method's efficiency and ease of implementation should prove beneficial to future simulations of the dynamics in a wide range of complex nanoscopic and colloidal systems that were previously inaccessible to lattice-based continuum algorithms.

  2. A nonlinear ordinary differential equation associated with the quantum sojourn time

    NASA Astrophysics Data System (ADS)

    Benguria, Rafael D.; Duclos, Pierre; Fernández, Claudio; Sing-Long, Carlos

    2010-11-01

    We study a nonlinear ordinary differential equation on the half-line, with the Dirichlet boundary condition at the origin. This equation arises when studying the local maxima of the sojourn time for a free quantum particle whose states belong to an adequate subspace of the unit sphere of the corresponding Hilbert space. We establish several results concerning the existence and asymptotic behavior of the solutions.

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

    NASA Astrophysics Data System (ADS)

    Sindi, Cevat Teymuri; Manafian, Jalil

    2017-02-01

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

  4. Decoherence and lead-induced interdot coupling in nonequilibrium electron transport through interacting quantum dots: A hierarchical quantum master equation approach

    NASA Astrophysics Data System (ADS)

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

    2013-12-01

    The interplay between interference effects and electron-electron interactions in electron transport through an interacting double quantum dot system is investigated using a hierarchical quantum master equation approach which becomes exact if carried to infinite order and converges well if the temperature is not too low. Decoherence due to electron-electron interactions is found to give rise to pronounced negative differential resistance, enhanced broadening of structures in current-voltage characteristics, and an inversion of the electronic population. Dependence on gate voltage is shown to be a useful method of distinguishing decoherence-induced phenomena from effects induced by other mechanisms such as the presence of a blocking state. Comparison of results obtained by the hierarchical quantum master equation approach to those obtained from the Born-Markov approximation to the Nakajima-Zwanzig equation and from the noncrossing approximation to the nonequilibrium Green's function reveals the importance of an interdot coupling that originates from the energy dependence of the conduction bands in the leads and the need for a systematic perturbative expansion.

  5. Hydrodynamics beyond Navier-Stokes: exact solution to the lattice Boltzmann hierarchy.

    PubMed

    Ansumali, S; Karlin, I V; Arcidiacono, S; Abbas, A; Prasianakis, N I

    2007-03-23

    The exact solution to the hierarchy of nonlinear lattice Boltzmann (LB) kinetic equations in the stationary planar Couette flow is found at nonvanishing Knudsen numbers. A new method of solving LB kinetic equations which combines the method of moments with boundary conditions for populations enables us to derive closed-form solutions for all higher-order moments. A convergence of results suggests that the LB hierarchy with larger velocity sets is the novel way to approximate kinetic theory.

  6. Strong shock waves and nonequilibrium response in a one-dimensional gas: a Boltzmann equation approach.

    PubMed

    Hurtado, Pablo I

    2005-10-01

    We investigate the nonequilibrium behavior of a one-dimensional binary fluid on the basis of Boltzmann equation, using an infinitely strong shock wave as probe. Density, velocity, and temperature profiles are obtained as a function of the mixture mass ratio mu. We show that temperature overshoots near the shock layer, and that heavy particles are denser, slower, and cooler than light particles in the strong nonequilibrium region around the shock. The shock width omega(mu), which characterizes the size of this region, decreases as omega(mu) approximately mu(1/3) for mu-->0. In this limit, two very different length scales control the fluid structure, with heavy particles equilibrating much faster than light ones. Hydrodynamic fields relax exponentially toward equilibrium: phi(chi) approximately exp[-chi/lambda]. The scale separation is also apparent here, with two typical scales, lambda1 and lambda2, such that lambda1 approximately mu(1/2 as mu-->0, while lambda2, which is the slow scale controlling the fluid's asymptotic relaxation, increases to a constant value in this limit. These results are discussed in light of recent numerical studies on the nonequilibrium behavior of similar one-dimensional binary fluids.

  7. Dendritic polyelectrolytes as seen by the Poisson-Boltzmann-Flory theory.

    PubMed

    Kłos, J S; Milewski, J

    2018-06-20

    G3-G9 dendritic polyelectrolytes accompanied by counterions are investigated using the Poisson-Boltzmann-Flory theory. Within this approach we solve numerically the Poisson-Boltzmann equation for the mean electrostatic potential and minimize the Poisson-Boltzmann-Flory free energy with respect to the size of the molecules. Such a scheme enables us to inspect the conformational and electrostatic properties of the dendrimers in equilibrium based on their response to varying the dendrimer generation. The calculations indicate that the G3-G6 dendrimers exist in the polyelectrolyte regime where absorption of counterions into the volume of the molecules is minor. Trapping of ions in the interior region becomes significant for the G7-G9 dendrimers and signals the emergence of the osmotic regime. We find that the behavior of the dendritic polyelectrolytes corresponds with the degree of ion trapping. In particular, in both regimes the polyelectrolytes are swollen as compared to their neutral counterparts and the expansion factor is maximal at the crossover generation G7.

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

    PubMed

    Levy, Tal J; Rabani, Eran

    2013-04-28

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

  9. Slip Boundary Conditions for the Compressible Navier-Stokes Equations

    NASA Astrophysics Data System (ADS)

    Aoki, Kazuo; Baranger, Céline; Hattori, Masanari; Kosuge, Shingo; Martalò, Giorgio; Mathiaud, Julien; Mieussens, Luc

    2017-11-01

    The slip boundary conditions for the compressible Navier-Stokes equations are derived systematically from the Boltzmann equation on the basis of the Chapman-Enskog solution of the Boltzmann equation and the analysis of the Knudsen layer adjacent to the boundary. The resulting formulas of the slip boundary conditions are summarized with explicit values of the slip coefficients for hard-sphere molecules as well as the Bhatnagar-Gross-Krook model. These formulas, which can be applied to specific problems immediately, help to prevent the use of often used slip boundary conditions that are either incorrect or without theoretical basis.

  10. Interpolation methods and the accuracy of lattice-Boltzmann mesh refinement

    DOE PAGES

    Guzik, Stephen M.; Weisgraber, Todd H.; Colella, Phillip; ...

    2013-12-10

    A lattice-Boltzmann model to solve the equivalent of the Navier-Stokes equations on adap- tively refined grids is presented. A method for transferring information across interfaces between different grid resolutions was developed following established techniques for finite- volume representations. This new approach relies on a space-time interpolation and solving constrained least-squares problems to ensure conservation. The effectiveness of this method at maintaining the second order accuracy of lattice-Boltzmann is demonstrated through a series of benchmark simulations and detailed mesh refinement studies. These results exhibit smaller solution errors and improved convergence when compared with similar approaches relying only on spatial interpolation. Examplesmore » highlighting the mesh adaptivity of this method are also provided.« less

  11. Estimation of effective temperatures in a quantum annealer: Towards deep learning applications

    NASA Astrophysics Data System (ADS)

    Realpe-Gómez, John; Benedetti, Marcello; Perdomo-Ortiz, Alejandro

    Sampling is at the core of deep learning and more general machine learning applications; an increase in its efficiency would have a significant impact across several domains. Recently, quantum annealers have been proposed as a potential candidate to speed up these tasks, but several limitations still bar them from being used effectively. One of the main limitations, and the focus of this work, is that using the device's experimentally accessible temperature as a reference for sampling purposes leads to very poor correlation with the Boltzmann distribution it is programmed to sample from. Based on quantum dynamical arguments, one can expect that if the device indeed happens to be sampling from a Boltzmann-like distribution, it will correspond to one with an instance-dependent effective temperature. Unless this unknown temperature can be unveiled, it might not be possible to effectively use a quantum annealer for Boltzmann sampling processes. In this work, we propose a strategy to overcome this challenge with a simple effective-temperature estimation algorithm. We provide a systematic study assessing the impact of the effective temperatures in the quantum-assisted training of Boltzmann machines, which can serve as a building block for deep learning architectures. This work was supported by NASA Ames Research Center.

  12. Measurement of the Boltzmann constant by Johnson noise thermometry using a superconducting integrated circuit

    NASA Astrophysics Data System (ADS)

    Urano, C.; Yamazawa, K.; Kaneko, N.-H.

    2017-12-01

    We report on our measurement of the Boltzmann constant by Johnson noise thermometry (JNT) using an integrated quantum voltage noise source (IQVNS) that is fully implemented with superconducting integrated circuit technology. The IQVNS generates calculable pseudo white noise voltages to calibrate the JNT system. The thermal noise of a sensing resistor placed at the temperature of the triple point of water was measured precisely by the IQVNS-based JNT. We accumulated data of more than 429 200 s in total (over 6 d) and used the Akaike information criterion to estimate the fitting frequency range for the quadratic model to calculate the Boltzmann constant. Upon detailed evaluation of the uncertainty components, the experimentally obtained Boltzmann constant was k=1.380 6436× {{10}-23} J K-1 with a relative combined uncertainty of 10.22× {{10}-6} . The value of k is relatively -3.56× {{10}-6} lower than the CODATA 2014 value (Mohr et al 2016 Rev. Mod. Phys. 88 035009).

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

    NASA Astrophysics Data System (ADS)

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

    2004-05-01

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

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

    PubMed

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

    2004-05-15

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

  15. Quantum theory of rotational isomerism and Hill equation

    DOE Office of Scientific and Technical Information (OSTI.GOV)

    Ugulava, A.; Toklikishvili, Z.; Chkhaidze, S.

    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, containsmore » 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.« less

  16. A mass-conserving multiphase lattice Boltzmann model for simulation of multiphase flows

    NASA Astrophysics Data System (ADS)

    Niu, Xiao-Dong; Li, You; Ma, Yi-Ren; Chen, Mu-Feng; Li, Xiang; Li, Qiao-Zhong

    2018-01-01

    In this study, a mass-conserving multiphase lattice Boltzmann (LB) model is proposed for simulating the multiphase flows. The proposed model developed in the present study is to improve the model of Shao et al. ["Free-energy-based lattice Boltzmann model for simulation of multiphase flows with density contrast," Phys. Rev. E 89, 033309 (2014)] by introducing a mass correction term in the lattice Boltzmann model for the interface. The model of Shao et al. [(the improved Zheng-Shu-Chew (Z-S-C model)] correctly considers the effect of the local density variation in momentum equation and has an obvious improvement over the Zheng-Shu-Chew (Z-S-C) model ["A lattice Boltzmann model for multiphase flows with large density ratio," J. Comput. Phys. 218(1), 353-371 (2006)] in terms of solution accuracy. However, due to the physical diffusion and numerical dissipation, the total mass of each fluid phase cannot be conserved correctly. To solve this problem, a mass correction term, which is similar to the one proposed by Wang et al. ["A mass-conserved diffuse interface method and its application for incompressible multiphase flows with large density ratio," J. Comput. Phys. 290, 336-351 (2015)], is introduced into the lattice Boltzmann equation for the interface to compensate the mass losses or offset the mass increase. Meanwhile, to implement the wetting boundary condition and the contact angle, a geometric formulation and a local force are incorporated into the present mass-conserving LB model. The proposed model is validated by verifying the Laplace law, simulating both one and two aligned droplets splashing onto a liquid film, droplets standing on an ideal wall, droplets with different wettability splashing onto smooth wax, and bubbles rising under buoyancy. Numerical results show that the proposed model can correctly simulate multiphase flows. It was found that the mass is well-conserved in all cases considered by the model developed in the present study. The developed

  17. Discontinuous finite element space-angle treatment of the first order linear Boltzmann transport equation with magnetic fields: Application to MRI-guided radiotherapy

    DOE Office of Scientific and Technical Information (OSTI.GOV)

    St Aubin, J., E-mail: joel.st.aubin@albertahealthservices.ca; Keyvanloo, A.; Fallone, B. G.

    Purpose: The advent of magnetic resonance imaging (MRI) guided radiotherapy systems demands the incorporation of the magnetic field into dose calculation algorithms of treatment planning systems. This is due to the fact that the Lorentz force of the magnetic field perturbs the path of the relativistic electrons, hence altering the dose deposited by them. Building on the previous work, the authors have developed a discontinuous finite element space-angle treatment of the linear Boltzmann transport equation to accurately account for the effects of magnetic fields on radiotherapy doses. Methods: The authors present a detailed description of their new formalism and comparemore » its accuracy to GEANT4 Monte Carlo calculations for magnetic fields parallel and perpendicular to the radiation beam at field strengths of 0.5 and 3 T for an inhomogeneous 3D slab geometry phantom comprising water, bone, and air or lung. The accuracy of the authors’ new formalism was determined using a gamma analysis with a 2%/2 mm criterion. Results: Greater than 98.9% of all points analyzed passed the 2%/2 mm gamma criterion for the field strengths and orientations tested. The authors have benchmarked their new formalism against Monte Carlo in a challenging radiation transport problem with a high density material (bone) directly adjacent to a very low density material (dry air at STP) where the effects of the magnetic field dominate collisions. Conclusions: A discontinuous finite element space-angle approach has been proven to be an accurate method for solving the linear Boltzmann transport equation with magnetic fields for cases relevant to MRI guided radiotherapy. The authors have validated the accuracy of this novel technique against GEANT4, even in cases of strong magnetic field strengths and low density air.« less

  18. Mathematical and Numerical Aspects of the Adaptive Fast Multipole Poisson-Boltzmann Solver

    DOE PAGES

    Zhang, Bo; Lu, Benzhuo; Cheng, Xiaolin; ...

    2013-01-01

    This paper summarizes the mathematical and numerical theories and computational elements of the adaptive fast multipole Poisson-Boltzmann (AFMPB) solver. We introduce and discuss the following components in order: the Poisson-Boltzmann model, boundary integral equation reformulation, surface mesh generation, the nodepatch discretization approach, Krylov iterative methods, the new version of fast multipole methods (FMMs), and a dynamic prioritization technique for scheduling parallel operations. For each component, we also remark on feasible approaches for further improvements in efficiency, accuracy and applicability of the AFMPB solver to large-scale long-time molecular dynamics simulations. Lastly, the potential of the solver is demonstrated with preliminary numericalmore » results.« less

  19. 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.

  20. Slits, plates, and Poisson-Boltzmann theory in a local formulation of nonlocal electrostatics

    NASA Astrophysics Data System (ADS)

    Paillusson, Fabien; Blossey, Ralf

    2010-11-01

    Polar liquids like water carry a characteristic nanometric length scale, the correlation length of orientation polarizations. Continuum theories that can capture this feature commonly run under the name of “nonlocal” electrostatics since their dielectric response is characterized by a scale-dependent dielectric function ɛ(q) , where q is the wave vector; the Poisson(-Boltzmann) equation then turns into an integro-differential equation. Recently, “local” formulations have been put forward for these theories and applied to water, solvated ions, and proteins. We review the local formalism and show how it can be applied to a structured liquid in slit and plate geometries, and solve the Poisson-Boltzmann theory for a charged plate in a structured solvent with counterions. Our results establish a coherent picture of the local version of nonlocal electrostatics and show its ease of use when compared to the original formulation.

  1. Finite-volume method with lattice Boltzmann flux scheme for incompressible porous media flow at the representative-elementary-volume scale.

    PubMed

    Hu, Yang; Li, Decai; Shu, Shi; Niu, Xiaodong

    2016-02-01

    Based on the Darcy-Brinkman-Forchheimer equation, a finite-volume computational model with lattice Boltzmann flux scheme is proposed for incompressible porous media flow in this paper. The fluxes across the cell interface are calculated by reconstructing the local solution of the generalized lattice Boltzmann equation for porous media flow. The time-scaled midpoint integration rule is adopted to discretize the governing equation, which makes the time step become limited by the Courant-Friedricks-Lewy condition. The force term which evaluates the effect of the porous medium is added to the discretized governing equation directly. The numerical simulations of the steady Poiseuille flow, the unsteady Womersley flow, the circular Couette flow, and the lid-driven flow are carried out to verify the present computational model. The obtained results show good agreement with the analytical, finite-difference, and/or previously published solutions.

  2. Quantum cybernetics: a new perspective for Nelson's stochastic theory, nonlocality, and the Klein-Gordon equation

    NASA Astrophysics Data System (ADS)

    Grössing, Gerhard

    2002-04-01

    The Klein-Gordon equation is shown to be equivalent to coupled partial differential equations for a sub-quantum Brownian movement of a “particle”, which is both passively affected by, and actively affecting, a diffusion process of its generally nonlocal environment. This indicates circularly causal, or “cybernetic”, relationships between “particles” and their surroundings. Moreover, in the relativistic domain, the original stochastic theory of Nelson is shown to hold as a limiting case only, i.e., for a vanishing quantum potential.

  3. Nonequilibrium steady state in open quantum systems: Influence action, stochastic equation and power balance

    DOE Office of Scientific and Technical Information (OSTI.GOV)

    Hsiang, J.-T., E-mail: cosmology@gmail.com; Department of Physics, National Dong Hwa University, Hualien 97401, Taiwan; Hu, B.L.

    2015-11-15

    The existence and uniqueness of a steady state for nonequilibrium systems (NESS) is a fundamental subject and a main theme of research in statistical mechanics for decades. For Gaussian systems, such as a chain of classical harmonic oscillators connected at each end to a heat bath, and for classical anharmonic oscillators under specified conditions, definitive answers exist in the form of proven theorems. Answering this question for quantum many-body systems poses a challenge for the present. In this work we address this issue by deriving the stochastic equations for the reduced system with self-consistent backaction from the two baths, calculatingmore » the energy flow from one bath to the chain to the other bath, and exhibiting a power balance relation in the total (chain + baths) system which testifies to the existence of a NESS in this system at late times. Its insensitivity to the initial conditions of the chain corroborates to its uniqueness. The functional method we adopt here entails the use of the influence functional, the coarse-grained and stochastic effective actions, from which one can derive the stochastic equations and calculate the average values of physical variables in open quantum systems. This involves both taking the expectation values of quantum operators of the system and the distributional averages of stochastic variables stemming from the coarse-grained environment. This method though formal in appearance is compact and complete. It can also easily accommodate perturbative techniques and diagrammatic methods from field theory. Taken all together it provides a solid platform for carrying out systematic investigations into the nonequilibrium dynamics of open quantum systems and quantum thermodynamics. -- Highlights: •Nonequilibrium steady state (NESS) for interacting quantum many-body systems. •Derivation of stochastic equations for quantum oscillator chain with two heat baths. •Explicit calculation of the energy flow from one bath to

  4. Heat dissipation in the quasiballistic regime studied using the Boltzmann equation in the spatial frequency domain

    DOE PAGES

    Hua, Chengyun; Minnich, Austin J.

    2018-01-10

    Quasiballistic heat conduction, in which some phonons propagate ballistically over a thermal gradient, has recently become of intense interest. Most works report that the thermal resistance associated with nanoscale heat sources is far larger than predicted by Fourier's law; however, recent experiments show that in certain cases the difference is negligible despite the heaters being far smaller than phonon mean-free paths. In this work, we examine how thermal resistance depends on the heater geometry using analytical solutions of the Boltzmann equation. We show that the spatial frequencies of the heater pattern play the key role in setting the thermal resistancemore » rather than any single geometric parameter, and that for many geometries the thermal resistance in the quasiballistic regime is no different than the Fourier prediction. We further demonstrate that the spectral distribution of the heat source also plays a major role in the resulting transport, unlike in the diffusion regime. Our work provides an intuitive link between the heater geometry, spectral heating distribution, and the effective thermal resistance in the quasiballistic regime, a finding that could impact strategies for thermal management in electronics and other applications.« less

  5. Heat dissipation in the quasiballistic regime studied using the Boltzmann equation in the spatial frequency domain

    DOE Office of Scientific and Technical Information (OSTI.GOV)

    Hua, Chengyun; Minnich, Austin J.

    Quasiballistic heat conduction, in which some phonons propagate ballistically over a thermal gradient, has recently become of intense interest. Most works report that the thermal resistance associated with nanoscale heat sources is far larger than predicted by Fourier's law; however, recent experiments show that in certain cases the difference is negligible despite the heaters being far smaller than phonon mean-free paths. In this work, we examine how thermal resistance depends on the heater geometry using analytical solutions of the Boltzmann equation. We show that the spatial frequencies of the heater pattern play the key role in setting the thermal resistancemore » rather than any single geometric parameter, and that for many geometries the thermal resistance in the quasiballistic regime is no different than the Fourier prediction. We further demonstrate that the spectral distribution of the heat source also plays a major role in the resulting transport, unlike in the diffusion regime. Our work provides an intuitive link between the heater geometry, spectral heating distribution, and the effective thermal resistance in the quasiballistic regime, a finding that could impact strategies for thermal management in electronics and other applications.« less

  6. Development of axisymmetric lattice Boltzmann flux solver for complex multiphase flows

    NASA Astrophysics Data System (ADS)

    Wang, Yan; Shu, Chang; Yang, Li-Ming; Yuan, Hai-Zhuan

    2018-05-01

    This paper presents an axisymmetric lattice Boltzmann flux solver (LBFS) for simulating axisymmetric multiphase flows. In the solver, the two-dimensional (2D) multiphase LBFS is applied to reconstruct macroscopic fluxes excluding axisymmetric effects. Source terms accounting for axisymmetric effects are introduced directly into the governing equations. As compared to conventional axisymmetric multiphase lattice Boltzmann (LB) method, the present solver has the kinetic feature for flux evaluation and avoids complex derivations of external forcing terms. In addition, the present solver also saves considerable computational efforts in comparison with three-dimensional (3D) computations. The capability of the proposed solver in simulating complex multiphase flows is demonstrated by studying single bubble rising in a circular tube. The obtained results compare well with the published data.

  7. A pedagogical approach to the Boltzmann factor through experiments and simulations

    NASA Astrophysics Data System (ADS)

    Battaglia, O. R.; Bonura, A.; Sperandeo-Mineo, R. M.

    2009-09-01

    The Boltzmann factor is the basis of a huge amount of thermodynamic and statistical physics, both classical and quantum. It governs the behaviour of all systems in nature that are exchanging energy with their environment. To understand why the expression has this specific form involves a deep mathematical analysis, whose flow of logic is hard to see and is not at the level of high school or college students' preparation. We here present some experiments and simulations aimed at directly deriving its mathematical expression and illustrating the fundamental concepts on which it is grounded. Experiments use easily available apparatuses, and simulations are developed in the Net-Logo environment that, besides having a user-friendly interface, allows an easy interaction with the algorithm. The approach supplies pedagogical support for the introduction of the Boltzmann factor at the undergraduate level to students without a background in statistical mechanics.

  8. Accuracy of the lattice Boltzmann method for describing the behavior of a gas in the continuum limit.

    PubMed

    Kataoka, Takeshi; Tsutahara, Michihisa

    2010-11-01

    The accuracy of the lattice Boltzmann method (LBM) for describing the behavior of a gas in the continuum limit is systematically investigated. The asymptotic analysis for small Knudsen numbers is carried out to derive the corresponding fluid-dynamics-type equations, and the errors of the LBM are estimated by comparing them with the correct fluid-dynamics-type equations. We discuss the following three important cases: (I) the Mach number of the flow is much smaller than the Knudsen number, (II) the Mach number is of the same order as the Knudsen number, and (III) the Mach number is finite. From the von Karman relation, the above three cases correspond to the flows of (I) small Reynolds number, (II) finite Reynolds number, and (III) large Reynolds number, respectively. The analysis is made with the information only of the fundamental properties of the lattice Boltzmann models without stepping into their detailed form. The results are therefore applicable to various lattice Boltzmann models that satisfy the fundamental properties used in the analysis.

  9. Fokker-Planck equation of the reduced Wigner function associated to an Ohmic quantum Langevin dynamics

    NASA Astrophysics Data System (ADS)

    Colmenares, Pedro J.

    2018-05-01

    This article has to do with the derivation and solution of the Fokker-Planck equation associated to the momentum-integrated Wigner function of a particle subjected to a harmonic external field in contact with an ohmic thermal bath of quantum harmonic oscillators. The strategy employed is a simplified version of the phenomenological approach of Schramm, Jung, and Grabert of interpreting the operators as c numbers to derive the quantum master equation arising from a twofold transformation of the Wigner function of the entire phase space. The statistical properties of the random noise comes from the integral functional theory of Grabert, Schramm, and Ingold. By means of a single Wigner transformation, a simpler equation than that mentioned before is found. The Wigner function reproduces the known results of the classical limit. This allowed us to rewrite the underdamped classical Langevin equation as a first-order stochastic differential equation with time-dependent drift and diffusion terms.

  10. Quantum algorithm for linear systems of equations.

    PubMed

    Harrow, Aram W; Hassidim, Avinatan; Lloyd, Seth

    2009-10-09

    Solving linear systems of equations is a common problem that arises both on its own and as a subroutine in more complex problems: given a matrix A and a vector b(-->), find a vector x(-->) such that Ax(-->) = b(-->). We consider the case where one does not need to know the solution x(-->) itself, but rather an approximation of the expectation value of some operator associated with x(-->), e.g., x(-->)(dagger) Mx(-->) for some matrix M. In this case, when A is sparse, N x N and has condition number kappa, the fastest known classical algorithms can find x(-->) and estimate x(-->)(dagger) Mx(-->) in time scaling roughly as N square root(kappa). Here, we exhibit a quantum algorithm for estimating x(-->)(dagger) Mx(-->) whose runtime is a polynomial of log(N) and kappa. Indeed, for small values of kappa [i.e., poly log(N)], we prove (using some common complexity-theoretic assumptions) that any classical algorithm for this problem generically requires exponentially more time than our quantum algorithm.

  11. Modelling of electric characteristics of 150-watt peak solar panel using Boltzmann sigmoid function under various temperature and irradiance

    NASA Astrophysics Data System (ADS)

    Sapteka, A. A. N. G.; Narottama, A. A. N. M.; Winarta, A.; Amerta Yasa, K.; Priambodo, P. S.; Putra, N.

    2018-01-01

    Solar energy utilized with solar panel is a renewable energy that needs to be studied further. The site nearest to the equator, it is not surprising, receives the highest solar energy. In this paper, a modelling of electrical characteristics of 150-Watt peak solar panels using Boltzmann sigmoid function under various temperature and irradiance is reported. Current, voltage, temperature and irradiance data in Denpasar, a city located at just south of equator, was collected. Solar power meter is used to measure irradiance level, meanwhile digital thermometer is used to measure temperature of front and back panels. Short circuit current and open circuit voltage data was also collected at different temperature and irradiance level. Statistically, the electrical characteristics of 150-Watt peak solar panel can be modelled using Boltzmann sigmoid function with good fit. Therefore, it can be concluded that Boltzmann sigmoid function might be used to determine current and voltage characteristics of 150-Watt peak solar panel under various temperature and irradiance.

  12. Dissipative Relativistic Fluid Dynamics: A New Way to Derive the Equations of Motion from Kinetic Theory

    DOE Office of Scientific and Technical Information (OSTI.GOV)

    Denicol, G. S.; Koide, T.; Rischke, D. H.

    2010-10-15

    We rederive the equations of motion of dissipative relativistic fluid dynamics from kinetic theory. In contrast with the derivation of Israel and Stewart, which considered the second moment of the Boltzmann equation to obtain equations of motion for the dissipative currents, we directly use the latter's definition. Although the equations of motion obtained via the two approaches are formally identical, the coefficients are different. We show that, for the one-dimensional scaling expansion, our method is in better agreement with the solution obtained from the Boltzmann equation.

  13. Numerical study of active control of mixing in electro-osmotic flows by temperature difference using lattice Boltzmann methods.

    PubMed

    Alizadeh, A; Wang, J K; Pooyan, S; Mirbozorgi, S A; Wang, M

    2013-10-01

    In this paper, the effect of temperature difference between inlet flow and walls on the electro-osmotic flow through a two-dimensional microchannel is investigated. The main objective is to study the effect of temperature variations on the distribution of ions and consequently internal electric potential field, electric body force, and velocity fields in an electro-osmotic flow. We assume constant temperature and zeta potential on walls and use the mean temperature of each cross section to characterize the Boltzmann ion distribution across the channel. Based on these assumptions, the multiphysical transports are still able to be described by the classical Poisson-Boltzmann model. In this work, the Navier-Stokes equation for fluid flow, the Poisson-Boltzmann equation for ion distribution, and the energy equation for heat transfer are solved by a couple lattice Boltzmann method. The modeling results indicate that the temperature difference between walls and the inlet solution may lead to two symmetrical vortices at the entrance region of the microchannel which is appropriate for mixing enhancements. The advantage of this phenomenon for active control of mixing in electro-osmotic flow is the manageability of the vortex scale without extra efforts. For instance, the effective domain of this pattern could broaden by the following modulations: decreasing the external electric potential field, decreasing the electric double layer thickness, or increasing the temperature difference between inlet flow and walls. This work may provide a novel strategy for design or optimization of microsystems. Copyright © 2013 Elsevier Inc. All rights reserved.

  14. Markovian master equations for quantum thermal machines: local versus global approach

    NASA Astrophysics Data System (ADS)

    Hofer, Patrick P.; Perarnau-Llobet, Martí; Miranda, L. David M.; Haack, Géraldine; Silva, Ralph; Bohr Brask, Jonatan; Brunner, Nicolas

    2017-12-01

    The study of quantum thermal machines, and more generally of open quantum systems, often relies on master equations. Two approaches are mainly followed. On the one hand, there is the widely used, but often criticized, local approach, where machine sub-systems locally couple to thermal baths. On the other hand, in the more established global approach, thermal baths couple to global degrees of freedom of the machine. There has been debate as to which of these two conceptually different approaches should be used in situations out of thermal equilibrium. Here we compare the local and global approaches against an exact solution for a particular class of thermal machines. We consider thermodynamically relevant observables, such as heat currents, as well as the quantum state of the machine. Our results show that the use of a local master equation is generally well justified. In particular, for weak inter-system coupling, the local approach agrees with the exact solution, whereas the global approach fails for non-equilibrium situations. For intermediate coupling, the local and the global approach both agree with the exact solution and for strong coupling, the global approach is preferable. These results are backed by detailed derivations of the regimes of validity for the respective approaches.

  15. Representations of the quantum doubles of finite group algebras and spectral parameter dependent solutions of the Yang-Baxter equation

    DOE Office of Scientific and Technical Information (OSTI.GOV)

    Dancer, K. A.; Isac, P. S.; Links, J.

    2006-10-15

    Quantum doubles of finite group algebras form a class of quasitriangular Hopf algebras that algebraically solve the Yang-Baxter equation. Each representation of the quantum double then gives a matrix solution of the Yang-Baxter equation. Such solutions do not depend on a spectral parameter, and to date there has been little investigation into extending these solutions such that they do depend on a spectral parameter. Here we first explicitly construct the matrix elements of the generators for all irreducible representations of quantum doubles of the dihedral groups D{sub n}. These results may be used to determine constant solutions of the Yang-Baxtermore » equation. We then discuss Baxterization ansaetze to obtain solutions of the Yang-Baxter equation with a spectral parameter and give several examples, including a new 21-vertex model. We also describe this approach in terms of minimal-dimensional representations of the quantum doubles of the alternating group A{sub 4} and the symmetric group S{sub 4}.« less

  16. Equivalence of restricted Boltzmann machines and tensor network states

    NASA Astrophysics Data System (ADS)

    Chen, Jing; Cheng, Song; Xie, Haidong; Wang, Lei; Xiang, Tao

    2018-02-01

    The restricted Boltzmann machine (RBM) is one of the fundamental building blocks of deep learning. RBM finds wide applications in dimensional reduction, feature extraction, and recommender systems via modeling the probability distributions of a variety of input data including natural images, speech signals, and customer ratings, etc. We build a bridge between RBM and tensor network states (TNS) widely used in quantum many-body physics research. We devise efficient algorithms to translate an RBM into the commonly used TNS. Conversely, we give sufficient and necessary conditions to determine whether a TNS can be transformed into an RBM of given architectures. Revealing these general and constructive connections can cross fertilize both deep learning and quantum many-body physics. Notably, by exploiting the entanglement entropy bound of TNS, we can rigorously quantify the expressive power of RBM on complex data sets. Insights into TNS and its entanglement capacity can guide the design of more powerful deep learning architectures. On the other hand, RBM can represent quantum many-body states with fewer parameters compared to TNS, which may allow more efficient classical simulations.

  17. Two-relaxation-time lattice Boltzmann method for the anisotropic dispersive Henry problem

    NASA Astrophysics Data System (ADS)

    Servan-Camas, Borja; Tsai, Frank T.-C.

    2010-02-01

    This study develops a lattice Boltzmann method (LBM) with a two-relaxation-time collision operator (TRT) to cope with anisotropic heterogeneous hydraulic conductivity and anisotropic velocity-dependent hydrodynamic dispersion in the saltwater intrusion problem. The directional-speed-of-sound technique is further developed to address anisotropic hydraulic conductivity and dispersion tensors. Forcing terms are introduced in the LBM to correct numerical errors that arise during the recovery procedure and to describe the sink/source terms in the flow and transport equations. In order to facilitate the LBM implementation, the forcing terms are combined with the equilibrium distribution functions (EDFs) to create pseudo-EDFs. This study performs linear stability analysis and derives LBM stability domains to solve the anisotropic advection-dispersion equation. The stability domains are used to select the time step at which the lattice Boltzmann method provides stable solutions to the numerical examples. The LBM was implemented for the anisotropic dispersive Henry problem with high ratios of longitudinal to transverse dispersivities, and the results compared well to the solutions in the work of Abarca et al. (2007).

  18. Discrete Boltzmann modeling of Rayleigh-Taylor instability in two-component compressible flows.

    PubMed

    Lin, Chuandong; Xu, Aiguo; Zhang, Guangcai; Luo, Kai Hong; Li, Yingjun

    2017-11-01

    A discrete Boltzmann model (DBM) is proposed to probe the Rayleigh-Taylor instability (RTI) in two-component compressible flows. Each species has a flexible specific-heat ratio and is described by one discrete Boltzmann equation (DBE). Independent discrete velocities are adopted for the two DBEs. The collision and force terms in the DBE account for the molecular collision and external force, respectively. Two types of force terms are exploited. In addition to recovering the modified Navier-Stokes equations in the hydrodynamic limit, the DBM has the capability of capturing detailed nonequilibrium effects. Furthermore, we use the DBM to investigate the dynamic process of the RTI. The invariants of tensors for nonequilibrium effects are presented and studied. For low Reynolds numbers, both global nonequilibrium manifestations and the growth rate of the entropy of mixing show three stages (i.e., the reducing, increasing, and then decreasing trends) in the evolution of the RTI. On the other hand, the early reducing tendency is suppressed and even eliminated for high Reynolds numbers. Relevant physical mechanisms are analyzed and discussed.

  19. Derivation of the Boltzmann Equation for Financial Brownian Motion: Direct Observation of the Collective Motion of High-Frequency Traders.

    PubMed

    Kanazawa, Kiyoshi; Sueshige, Takumi; Takayasu, Hideki; Takayasu, Misako

    2018-03-30

    A microscopic model is established for financial Brownian motion from the direct observation of the dynamics of high-frequency traders (HFTs) in a foreign exchange market. Furthermore, a theoretical framework parallel to molecular kinetic theory is developed for the systematic description of the financial market from microscopic dynamics of HFTs. We report first on a microscopic empirical law of traders' trend-following behavior by tracking the trajectories of all individuals, which quantifies the collective motion of HFTs but has not been captured in conventional order-book models. We next introduce the corresponding microscopic model of HFTs and present its theoretical solution paralleling molecular kinetic theory: Boltzmann-like and Langevin-like equations are derived from the microscopic dynamics via the Bogoliubov-Born-Green-Kirkwood-Yvon hierarchy. Our model is the first microscopic model that has been directly validated through data analysis of the microscopic dynamics, exhibiting quantitative agreements with mesoscopic and macroscopic empirical results.

  20. Derivation of the Boltzmann Equation for Financial Brownian Motion: Direct Observation of the Collective Motion of High-Frequency Traders

    NASA Astrophysics Data System (ADS)

    Kanazawa, Kiyoshi; Sueshige, Takumi; Takayasu, Hideki; Takayasu, Misako

    2018-03-01

    A microscopic model is established for financial Brownian motion from the direct observation of the dynamics of high-frequency traders (HFTs) in a foreign exchange market. Furthermore, a theoretical framework parallel to molecular kinetic theory is developed for the systematic description of the financial market from microscopic dynamics of HFTs. We report first on a microscopic empirical law of traders' trend-following behavior by tracking the trajectories of all individuals, which quantifies the collective motion of HFTs but has not been captured in conventional order-book models. We next introduce the corresponding microscopic model of HFTs and present its theoretical solution paralleling molecular kinetic theory: Boltzmann-like and Langevin-like equations are derived from the microscopic dynamics via the Bogoliubov-Born-Green-Kirkwood-Yvon hierarchy. Our model is the first microscopic model that has been directly validated through data analysis of the microscopic dynamics, exhibiting quantitative agreements with mesoscopic and macroscopic empirical results.

  1. 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.

  2. On the inclusion of mass source terms in a single-relaxation-time lattice Boltzmann method

    NASA Astrophysics Data System (ADS)

    Aursjø, Olav; Jettestuen, Espen; Vinningland, Jan Ludvig; Hiorth, Aksel

    2018-05-01

    We present a lattice Boltzmann algorithm for incorporating a mass source in a fluid flow system. The proposed mass source/sink term, included in the lattice Boltzmann equation, maintains the Galilean invariance and the accuracy of the overall method, while introducing a mass source/sink term in the fluid dynamical equations. The method can, for instance, be used to inject or withdraw fluid from any preferred lattice node in a system. This suggests that injection and withdrawal of fluid does not have to be introduced through cumbersome, and sometimes less accurate, boundary conditions. The method also suggests that, through a chosen equation of state relating mass density to pressure, the proposed mass source term will render it possible to set a preferred pressure at any lattice node in a system. We demonstrate how this model handles injection and withdrawal of a fluid. And we show how it can be used to incorporate pressure boundaries. The accuracy of the algorithm is identified through a Chapman-Enskog expansion of the model and supported by the numerical simulations.

  3. Comparison between Smoluchowski and Boltzmann approaches for self-propelled rods.

    PubMed

    Bertin, Eric; Baskaran, Aparna; Chaté, Hugues; Marchetti, M Cristina

    2015-10-01

    Considering systems of self-propelled polar particles with nematic interactions ("rods"), we compare the continuum equations describing the evolution of polar and nematic order parameters, derived either from Smoluchowski or Boltzmann equations. Our main goal is to understand the discrepancies between the continuum equations obtained so far in both frameworks. We first show that, in the simple case of point-like particles with only alignment interactions, the continuum equations obtained have the same structure in both cases. We further study, in the Smoluchowski framework, the case where an interaction force is added on top of the aligning torque. This clarifies the origin of the additional terms obtained in previous works. Our observations lead us to emphasize the need for a more involved closure scheme than the standard normal form of the distribution when dealing with active systems.

  4. Evaluation of an analytic linear Boltzmann transport equation solver for high-density inhomogeneities

    DOE Office of Scientific and Technical Information (OSTI.GOV)

    Lloyd, S. A. M.; Ansbacher, W.; Department of Physics and Astronomy, University of Victoria, Victoria, British Columbia V8W 3P6

    2013-01-15

    Purpose: Acuros external beam (Acuros XB) is a novel dose calculation algorithm implemented through the ECLIPSE treatment planning system. The algorithm finds a deterministic solution to the linear Boltzmann transport equation, the same equation commonly solved stochastically by Monte Carlo methods. This work is an evaluation of Acuros XB, by comparison with Monte Carlo, for dose calculation applications involving high-density materials. Existing non-Monte Carlo clinical dose calculation algorithms, such as the analytic anisotropic algorithm (AAA), do not accurately model dose perturbations due to increased electron scatter within high-density volumes. Methods: Acuros XB, AAA, and EGSnrc based Monte Carlo are usedmore » to calculate dose distributions from 18 MV and 6 MV photon beams delivered to a cubic water phantom containing a rectangular high density (4.0-8.0 g/cm{sup 3}) volume at its center. The algorithms are also used to recalculate a clinical prostate treatment plan involving a unilateral hip prosthesis, originally evaluated using AAA. These results are compared graphically and numerically using gamma-index analysis. Radio-chromic film measurements are presented to augment Monte Carlo and Acuros XB dose perturbation data. Results: Using a 2% and 1 mm gamma-analysis, between 91.3% and 96.8% of Acuros XB dose voxels containing greater than 50% the normalized dose were in agreement with Monte Carlo data for virtual phantoms involving 18 MV and 6 MV photons, stainless steel and titanium alloy implants and for on-axis and oblique field delivery. A similar gamma-analysis of AAA against Monte Carlo data showed between 80.8% and 87.3% agreement. Comparing Acuros XB and AAA evaluations of a clinical prostate patient plan involving a unilateral hip prosthesis, Acuros XB showed good overall agreement with Monte Carlo while AAA underestimated dose on the upstream medial surface of the prosthesis due to electron scatter from the high-density material. Film

  5. Conjugate heat and mass transfer in the lattice Boltzmann equation method.

    PubMed

    Li, Like; Chen, Chen; Mei, Renwei; Klausner, James F

    2014-04-01

    An interface treatment for conjugate heat and mass transfer in the lattice Boltzmann equation method is proposed based on our previously proposed second-order accurate Dirichlet and Neumann boundary schemes. The continuity of temperature (concentration) and its flux at the interface for heat (mass) transfer is intrinsically satisfied without iterative computations, and the interfacial temperature (concentration) and their fluxes are conveniently obtained from the microscopic distribution functions without finite-difference calculations. The present treatment takes into account the local geometry of the interface so that it can be directly applied to curved interface problems such as conjugate heat and mass transfer in porous media. For straight interfaces or curved interfaces with no tangential gradient, the coupling between the interfacial fluxes along the discrete lattice velocity directions is eliminated and thus the proposed interface schemes can be greatly simplified. Several numerical tests are conducted to verify the applicability and accuracy of the proposed conjugate interface treatment, including (i) steady convection-diffusion in a channel containing two different fluids, (ii) unsteady convection-diffusion in the channel, (iii) steady heat conduction inside a circular domain with two different solid materials, and (iv) unsteady mass transfer from a spherical droplet in an extensional creeping flow. The accuracy and order of convergence of the simulated interior temperature (concentration) field, the interfacial temperature (concentration), and heat (mass) flux are examined in detail and compared with those obtained from the "half-lattice division" treatment in the literature. The present analysis and numerical results show that the half-lattice division scheme is second-order accurate only when the interface is fixed at the center of the lattice links, while the present treatment preserves second-order accuracy for arbitrary link fractions. For curved

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

    DOE Office of Scientific and Technical Information (OSTI.GOV)

    Jang, Seogjoo, E-mail: sjang@qc.cuny.edu

    2016-06-07

    This work provides a detailed derivation of a generalized quantum Fokker-Planck equation (GQFPE) appropriate for photo-induced quantum dynamical processes. The path integral method pioneered by Caldeira and Leggett (CL) [Physica A 121, 587 (1983)] is extended by utilizing a nonequilibrium influence functional applicable to different baths for the ground and the excited electronic states. Both nonequilibrium and non-Markovian effects are accounted for consistently by expanding the paths in the exponents of the influence functional up to the second order with respect to time. This procedure results in approximations involving only single time integrations for the exponents of the influence functionalmore » 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.« less

  7. 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.

  8. Simulating condensation on microstructured surfaces using Lattice Boltzmann Method

    NASA Astrophysics Data System (ADS)

    Alexeev, Alexander; Vasyliv, Yaroslav

    2017-11-01

    We simulate a single component fluid condensing on 2D structured surfaces with different wettability. To simulate the two phase fluid, we use the athermal Lattice Boltzmann Method (LBM) driven by a pseudopotential force. The pseudopotential force results in a non-ideal equation of state (EOS) which permits liquid-vapor phase change. To account for thermal effects, the athermal LBM is coupled to a finite volume discretization of the temperature evolution equation obtained using a thermal energy rate balance for the specific internal energy. We use the developed model to probe the effect of surface structure and surface wettability on the condensation rate in order to identify microstructure topographies promoting condensation. Financial support is acknowledged from Kimberly-Clark.

  9. A resonance shift prediction based on the Boltzmann-Ehrenfest principle for cylindrical cavities with a rigid sphere.

    PubMed

    Santillan, Arturo O; Cutanda-Henríquez, Vicente

    2008-11-01

    An investigation on the resonance frequency shift for a plane-wave mode in a cylindrical cavity produced by a rigid sphere is reported in this paper. This change of the resonance frequency has been previously considered as a cause of oscillational instabilities in single-mode acoustic levitation devices. It is shown that the use of the Boltzmann-Ehrenfest principle of adiabatic invariance allows the derivation of an expression for the resonance frequency shift in a simpler and more direct way than a method based on a Green's function reported in literature. The position of the sphere can be any point along the axis of the cavity. Obtained predictions of the resonance frequency shift with the deduced equation agree quite well with numerical simulations based on the boundary element method. The results are also confirmed by experiments. The equation derived from the Boltzmann-Ehrenfest principle appears to be more general, and for large spheres, it gives a better approximation than the equation previously reported.

  10. 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

    2013-04-05

    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. Copyright © 2013 Wiley Periodicals, Inc.

  11. Thermalization, Freeze-out, and Noise: Deciphering Experimental Quantum Annealers

    NASA Astrophysics Data System (ADS)

    Marshall, Jeffrey; Rieffel, Eleanor G.; Hen, Itay

    2017-12-01

    By contrasting the performance of two quantum annealers operating at different temperatures, we address recent questions related to the role of temperature in these devices and their function as "Boltzmann samplers." Using a method to reliably calculate the degeneracies of the energy levels of large-scale spin-glass instances, we are able to estimate the instance-dependent effective temperature from the output of annealing runs. Our results corroborate the "freeze-out" picture which posits two regimes, one in which the final state corresponds to a Boltzmann distribution of the final Hamiltonian with a well-defined "effective temperature" determined at a freeze-out point late in the annealing schedule, and another regime in which such a distribution is not necessarily expected. We find that the output distributions of the annealers do not, in general, correspond to a classical Boltzmann distribution for the final Hamiltonian. We also find that the effective temperatures at different programing cycles fluctuate greatly, with the effect worsening with problem size. We discuss the implications of our results for the design of future quantum annealers to act as more-effective Boltzmann samplers and for the programing of such annealers.

  12. Compressible fluids with Maxwell-type equations, the minimal coupling with electromagnetic field and the Stefan–Boltzmann law

    DOE Office of Scientific and Technical Information (OSTI.GOV)

    Mendes, Albert C.R., E-mail: albert@fisica.ufjf.br; Takakura, Flavio I., E-mail: takakura@fisica.ufjf.br; Abreu, Everton M.C., E-mail: evertonabreu@ufrrj.br

    In this work we have obtained a higher-derivative Lagrangian for a charged fluid coupled with the electromagnetic fluid and the Dirac’s constraints analysis was discussed. A set of first-class constraints fixed by noncovariant gauge condition were obtained. The path integral formalism was used to obtain the partition function for the corresponding higher-derivative Hamiltonian and the Faddeev–Popov ansatz was used to construct an effective Lagrangian. Through the partition function, a Stefan–Boltzmann type law was obtained. - Highlights: • Higher-derivative Lagrangian for a charged fluid. • Electromagnetic coupling and Dirac’s constraint analysis. • Partition function through path integral formalism. • Stefan–Boltzmann-kind lawmore » through the partition function.« less

  13. Computation of electron transport and relaxation properties in gases based on improved multi-term approximation of Boltzmann equation

    NASA Astrophysics Data System (ADS)

    Cai, X. J.; Wang, X. X.; Zou, X. B.; Lu, Z. W.

    2018-01-01

    An understanding of electron kinetics is of importance in various applications of low temperature plasmas. We employ a series of model and real gases to investigate electron transport and relaxation properties based on improved multi-term approximation of the Boltzmann equation. First, a comparison of different methods to calculate the interaction integrals has been carried out; the effects of free parameters, such as vmax, lmax, and the arbitrary temperature Tb, on the convergence of electron transport coefficients are analyzed. Then, the modified attachment model of Ness et al. and SF6 are considered to investigate the effect of attachment on the electron transport properties. The deficiency of the pulsed Townsend technique to measure the electron transport and reaction coefficients in electronegative gases is highlighted when the reduced electric field is small. In order to investigate the effect of external magnetic field on the electron transport properties, Ar plasmas in high power impulse sputtering devices are considered. In the end, the electron relaxation properties of the Reid model under the influence of electric and magnetic fields are demonstrated.

  14. Lattice Boltzmann methods for global linear instability analysis

    NASA Astrophysics Data System (ADS)

    Pérez, José Miguel; Aguilar, Alfonso; Theofilis, Vassilis

    2017-12-01

    Modal global linear instability analysis is performed using, for the first time ever, the lattice Boltzmann method (LBM) to analyze incompressible flows with two and three inhomogeneous spatial directions. Four linearization models have been implemented in order to recover the linearized Navier-Stokes equations in the incompressible limit. Two of those models employ the single relaxation time and have been proposed previously in the literature as linearization of the collision operator of the lattice Boltzmann equation. Two additional models are derived herein for the first time by linearizing the local equilibrium probability distribution function. Instability analysis results are obtained in three benchmark problems, two in closed geometries and one in open flow, namely the square and cubic lid-driven cavity flow and flow in the wake of the circular cylinder. Comparisons with results delivered by classic spectral element methods verify the accuracy of the proposed new methodologies and point potential limitations particular to the LBM approach. The known issue of appearance of numerical instabilities when the SRT model is used in direct numerical simulations employing the LBM is shown to be reflected in a spurious global eigenmode when the SRT model is used in the instability analysis. Although this mode is absent in the multiple relaxation times model, other spurious instabilities can also arise and are documented herein. Areas of potential improvements in order to make the proposed methodology competitive with established approaches for global instability analysis are discussed.

  15. Lattice Boltzmann simulation of nonequilibrium effects in oscillatory gas flow.

    PubMed

    Tang, G H; Gu, X J; Barber, R W; Emerson, D R; Zhang, Y H

    2008-08-01

    Accurate evaluation of damping in laterally oscillating microstructures is challenging due to the complex flow behavior. In addition, device fabrication techniques and surface properties will have an important effect on the flow characteristics. Although kinetic approaches such as the direct simulation Monte Carlo (DSMC) method and directly solving the Boltzmann equation can address these challenges, they are beyond the reach of current computer technology for large scale simulation. As the continuum Navier-Stokes equations become invalid for nonequilibrium flows, we take advantage of the computationally efficient lattice Boltzmann method to investigate nonequilibrium oscillating flows. We have analyzed the effects of the Stokes number, Knudsen number, and tangential momentum accommodation coefficient for oscillating Couette flow and Stokes' second problem. Our results are in excellent agreement with DSMC data for Knudsen numbers up to Kn=O(1) and show good agreement for Knudsen numbers as large as 2.5. In addition to increasing the Stokes number, we demonstrate that increasing the Knudsen number or decreasing the accommodation coefficient can also expedite the breakdown of symmetry for oscillating Couette flow. This results in an earlier transition from quasisteady to unsteady flow. Our paper also highlights the deviation in velocity slip between Stokes' second problem and the confined Couette case.

  16. Numerical solution of the quantum Lenard-Balescu equation for a non-degenerate one-component plasma

    DOE PAGES

    Scullard, Christian R.; Belt, Andrew P.; Fennell, Susan C.; ...

    2016-09-01

    We present a numerical solution of the quantum Lenard-Balescu equation using a spectral method, namely an expansion in Laguerre polynomials. This method exactly conserves both particles and kinetic energy and facilitates the integration over the dielectric function. To demonstrate the method, we solve the equilibration problem for a spatially homogeneous one-component plasma with various initial conditions. Unlike the more usual Landau/Fokker-Planck system, this method requires no input Coulomb logarithm; the logarithmic terms in the collision integral arise naturally from the equation along with the non-logarithmic order-unity terms. The spectral method can also be used to solve the Landau equation andmore » a quantum version of the Landau equation in which the integration over the wavenumber requires only a lower cutoff. We solve these problems as well and compare them with the full Lenard-Balescu solution in the weak-coupling limit. Finally, we discuss the possible generalization of this method to include spatial inhomogeneity and velocity anisotropy.« less

  17. Student understanding of the Boltzmann factor

    NASA Astrophysics Data System (ADS)

    Smith, Trevor I.; Mountcastle, Donald B.; Thompson, John R.

    2015-12-01

    [This paper is part of the Focused Collection on Upper Division Physics Courses.] We present results of our investigation into student understanding of the physical significance and utility of the Boltzmann factor in several simple models. We identify various justifications, both correct and incorrect, that students use when answering written questions that require application of the Boltzmann factor. Results from written data as well as teaching interviews suggest that many students can neither recognize situations in which the Boltzmann factor is applicable nor articulate the physical significance of the Boltzmann factor as an expression for multiplicity, a fundamental quantity of statistical mechanics. The specific student difficulties seen in the written data led us to develop a guided-inquiry tutorial activity, centered around the derivation of the Boltzmann factor, for use in undergraduate statistical mechanics courses. We report on the development process of our tutorial, including data from teaching interviews and classroom observations of student discussions about the Boltzmann factor and its derivation during the tutorial development process. This additional information informed modifications that improved students' abilities to complete the tutorial during the allowed class time without sacrificing the effectiveness as we have measured it. These data also show an increase in students' appreciation of the origin and significance of the Boltzmann factor during the student discussions. Our findings provide evidence that working in groups to better understand the physical origins of the canonical probability distribution helps students gain a better understanding of when the Boltzmann factor is applicable and how to use it appropriately in answering relevant questions.

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

    NASA Astrophysics Data System (ADS)

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

    2017-07-01

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

  19. Large eddy simulation of rotating turbulent flows and heat transfer by the lattice Boltzmann method

    NASA Astrophysics Data System (ADS)

    Liou, Tong-Miin; Wang, Chun-Sheng

    2018-01-01

    Due to its advantage in parallel efficiency and wall treatment over conventional Navier-Stokes equation-based methods, the lattice Boltzmann method (LBM) has emerged as an efficient tool in simulating turbulent heat and fluid flows. To properly simulate the rotating turbulent flow and heat transfer, which plays a pivotal role in tremendous engineering devices such as gas turbines, wind turbines, centrifugal compressors, and rotary machines, the lattice Boltzmann equations must be reformulated in a rotating coordinate. In this study, a single-rotating reference frame (SRF) formulation of the Boltzmann equations is newly proposed combined with a subgrid scale model for the large eddy simulation of rotating turbulent flows and heat transfer. The subgrid scale closure is modeled by a shear-improved Smagorinsky model. Since the strain rates are also locally determined by the non-equilibrium part of the distribution function, the calculation process is entirely local. The pressure-driven turbulent channel flow with spanwise rotation and heat transfer is used for validating the approach. The Reynolds number characterized by the friction velocity and channel half height is fixed at 194, whereas the rotation number in terms of the friction velocity and channel height ranges from 0 to 3.0. A working fluid of air is chosen, which corresponds to a Prandtl number of 0.71. Calculated results are demonstrated in terms of mean velocity, Reynolds stress, root mean square (RMS) velocity fluctuations, mean temperature, RMS temperature fluctuations, and turbulent heat flux. Good agreement is found between the present LBM predictions and previous direct numerical simulation data obtained by solving the conventional Navier-Stokes equations, which confirms the capability of the proposed SRF LBM and subgrid scale relaxation time formulation for the computation of rotating turbulent flows and heat transfer.

  20. An effective lattice Boltzmann flux solver on arbitrarily unstructured meshes

    NASA Astrophysics Data System (ADS)

    Wu, Qi-Feng; Shu, Chang; Wang, Yan; Yang, Li-Ming

    2018-05-01

    The recently proposed lattice Boltzmann flux solver (LBFS) is a new approach for the simulation of incompressible flow problems. It applies the finite volume method (FVM) to discretize the governing equations, and the flux at the cell interface is evaluated by local reconstruction of lattice Boltzmann solution from macroscopic flow variables at cell centers. In the previous application of the LBFS, the structured meshes have been commonly employed, which may cause inconvenience for problems with complex geometries. In this paper, the LBFS is extended to arbitrarily unstructured meshes for effective simulation of incompressible flows. Two test cases, the lid-driven flow in a triangular cavity and flow around a circular cylinder, are carried out for validation. The obtained results are compared with the data available in the literature. Good agreement has been achieved, which demonstrates the effectiveness and reliability of the LBFS in simulating flows on arbitrarily unstructured meshes.

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

    NASA Astrophysics Data System (ADS)

    Boettcher, Stefan; Li, Shanshan; Portugal, Renato

    2017-03-01

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

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

    DOE Office of Scientific and Technical Information (OSTI.GOV)

    Tanimura, Yoshitaka, E-mail: tanimura@kuchem.kyoto-u.ac.jp

    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 themore » 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.« less

  3. 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.

  4. The Poisson-Boltzmann theory for the two-plates problem: some exact results.

    PubMed

    Xing, Xiang-Jun

    2011-12-01

    The general solution to the nonlinear Poisson-Boltzmann equation for two parallel charged plates, either inside a symmetric electrolyte, or inside a 2q:-q asymmetric electrolyte, is found in terms of Weierstrass elliptic functions. From this we derive some exact asymptotic results for the interaction between charged plates, as well as the exact form of the renormalized surface charge density.

  5. Solutions of Boltzmann`s Equation for Mono-energetic Neutrons in an Infinite Homogeneous Medium

    DOE R&D Accomplishments Database

    Wigner, E. P.

    1943-11-30

    Boltzman's equation is solved for the case of monoenergetic neutrons created by a plane or point source in an infinite medium which has spherically symmetric scattering. The customary solution of the diffusion equation appears to be multiplied by a constant factor which is smaller than 1. In addition to this term the total neutron density contains another term which is important in the neighborhood of the source. It varies as 1/r{sup 2} in the neighborhood of a point source. (auth)

  6. PB-AM: An open-source, fully analytical linear poisson-boltzmann solver

    DOE Office of Scientific and Technical Information (OSTI.GOV)

    Felberg, Lisa E.; Brookes, David H.; Yap, Eng-Hui

    2016-11-02

    We present the open source distributed software package Poisson-Boltzmann Analytical Method (PB-AM), a fully analytical solution to the linearized Poisson Boltzmann equation. The PB-AM software package includes the generation of outputs files appropriate for visualization using VMD, a Brownian dynamics scheme that uses periodic boundary conditions to simulate dynamics, the ability to specify docking criteria, and offers two different kinetics schemes to evaluate biomolecular association rate constants. Given that PB-AM defines mutual polarization completely and accurately, it can be refactored as a many-body expansion to explore 2- and 3-body polarization. Additionally, the software has been integrated into the Adaptive Poisson-Boltzmannmore » Solver (APBS) software package to make it more accessible to a larger group of scientists, educators and students that are more familiar with the APBS framework.« less

  7. The Boltzmann project

    NASA Astrophysics Data System (ADS)

    Fischer, J.; Fellmuth, B.; Gaiser, C.; Zandt, T.; Pitre, L.; Sparasci, F.; Plimmer, M. D.; de Podesta, M.; Underwood, R.; Sutton, G.; Machin, G.; Gavioso, R. M.; Madonna Ripa, D.; Steur, P. P. M.; Qu, J.; Feng, X. J.; Zhang, J.; Moldover, M. R.; Benz, S. P.; White, D. R.; Gianfrani, L.; Castrillo, A.; Moretti, L.; Darquié, B.; Moufarej, E.; Daussy, C.; Briaudeau, S.; Kozlova, O.; Risegari, L.; Segovia, J. J.; Martín, M. C.; del Campo, D.

    2018-04-01

    The International Committee for Weights and Measures (CIPM), at its meeting in October 2017, followed the recommendation of the Consultative Committee for Units (CCU) on the redefinition of the kilogram, ampere, kelvin and mole. For the redefinition of the kelvin, the Boltzmann constant will be fixed with the numerical value 1.380 649  ×  10-23 J K-1. The relative standard uncertainty to be transferred to the thermodynamic temperature value of the triple point of water will be 3.7  ×  10-7, corresponding to an uncertainty in temperature of 0.10 mK, sufficiently low for all practical purposes. With the redefinition of the kelvin, the broad research activities of the temperature community on the determination of the Boltzmann constant have been very successfully completed. In the following, a review of the determinations of the Boltzmann constant k, important for the new definition of the kelvin and performed in the last decade, is given.

  8. Stable lattice Boltzmann model for Maxwell equations in media

    NASA Astrophysics Data System (ADS)

    Hauser, A.; Verhey, J. L.

    2017-12-01

    The present work shows a method for stable simulations via the lattice Boltzmann (LB) model for electromagnetic waves (EM) transiting homogeneous media. LB models for such media were already presented in the literature, but they suffer from numerical instability when the media transitions are sharp. We use one of these models in the limit of pure vacuum derived from Liu and Yan [Appl. Math. Model. 38, 1710 (2014), 10.1016/j.apm.2013.09.009] and apply an extension that treats the effects of polarization and magnetization separately. We show simulations of simple examples in which EM waves travel into media to quantify error scaling, stability, accuracy, and time scaling. For conductive media, we use the Strang splitting and check the simulations accuracy at the example of the skin effect. Like pure EM propagation, the error for the static limits, which are constructed with a current density added in a first-order scheme, can be less than 1 % . The presented method is an easily implemented alternative for the stabilization of simulation for EM waves propagating in spatially complex structured media properties and arbitrary transitions.

  9. Quantitative analysis of the correlations in the Boltzmann-Grad limit for hard spheres

    DOE Office of Scientific and Technical Information (OSTI.GOV)

    Pulvirenti, M.

    2014-12-09

    In this contribution I consider the problem of the validity of the Boltzmann equation for a system of hard spheres in the Boltzmann-Grad limit. I briefly review the results available nowadays with a particular emphasis on the celebrated Lanford’s validity theorem. Finally I present some recent results, obtained in collaboration with S. Simonella, concerning a quantitative analysis of the propagation of chaos. More precisely we introduce a quantity (the correlation error) measuring how close a j-particle rescaled correlation function at time t (sufficiently small) is far from the full statistical independence. Roughly speaking, a correlation error of order k, measuresmore » (in the context of the BBKGY hierarchy) the event in which k tagged particles form a recolliding group.« less

  10. Lattice Boltzmann scheme for mixture modeling: analysis of the continuum diffusion regimes recovering Maxwell-Stefan model and incompressible Navier-Stokes equations.

    PubMed

    Asinari, Pietro

    2009-11-01

    A finite difference lattice Boltzmann scheme for homogeneous mixture modeling, which recovers Maxwell-Stefan diffusion model in the continuum limit, without the restriction of the mixture-averaged diffusion approximation, was recently proposed [P. Asinari, Phys. Rev. E 77, 056706 (2008)]. The theoretical basis is the Bhatnagar-Gross-Krook-type kinetic model for gas mixtures [P. Andries, K. Aoki, and B. Perthame, J. Stat. Phys. 106, 993 (2002)]. In the present paper, the recovered macroscopic equations in the continuum limit are systematically investigated by varying the ratio between the characteristic diffusion speed and the characteristic barycentric speed. It comes out that the diffusion speed must be at least one order of magnitude (in terms of Knudsen number) smaller than the barycentric speed, in order to recover the Navier-Stokes equations for mixtures in the incompressible limit. Some further numerical tests are also reported. In particular, (1) the solvent and dilute test cases are considered, because they are limiting cases in which the Maxwell-Stefan model reduces automatically to Fickian cases. Moreover, (2) some tests based on the Stefan diffusion tube are reported for proving the complete capabilities of the proposed scheme in solving Maxwell-Stefan diffusion problems. The proposed scheme agrees well with the expected theoretical results.

  11. 2D Lattice Boltzmann Simulation Of Chemical Reactions Within Rayleigh-Bénard And Poiseuille-Bénard Convection Systems

    NASA Astrophysics Data System (ADS)

    Amaya-Ventura, Gilberto; Rodríguez-Romo, Suemi

    2011-09-01

    This paper deals with the computational simulation of the reaction-diffusion-advection phenomena emerging in Rayleigh-Bénard (RB) and Poiseuille-Bénard reactive convection systems. We use the Boussinesq's approximation for buoyancy forces and the Lattice Boltzmann method (LBM). The first kinetic mesoscopic model proposed here is based on the discrete Boltzmann equation needed to solve the momentum balance coupled with buoyancy forces. Then, a second lattice Boltzmann algorithm is applied to solve the reaction-diffusion-advection equation to calculate the evolution of the chemical species concentration. We use a reactive system composed by nitrous oxide (so call laughing gas) in air as an example; its spatio-temporal decomposition is calculated. Two cases are considered, a rectangular enclosed cavity and an open channel. The simulations are performed at low Reynolds numbers and in a steady state between the first and second thermo-hydrodynamic instabilities. The results presented here, for the thermo-hydrodynamic behavior, are in good agreement with experimental data; while our| chemical kinetics simulation yields expected results. Some applications of our approach are related to chemical reactors and atmospheric phenomena, among others.

  12. The Vlasov-Poisson-Boltzmann System for a Disparate Mass Binary Mixture

    NASA Astrophysics Data System (ADS)

    Duan, Renjun; Liu, Shuangqian

    2017-11-01

    The Vlasov-Poisson-Boltzmann system is often used to govern the motion of plasmas consisting of electrons and ions with disparate masses when collisions of charged particles are described by the two-component Boltzmann collision operator. The perturbation theory of the system around global Maxwellians recently has been well established in Guo (Commun Pure Appl Math 55:1104-1135, 2002). It should be more interesting to further study the existence and stability of nontrivial large time asymptotic profiles for the system even with slab symmetry in space, particularly understanding the effect of the self-consistent potential on the non-trivial long-term dynamics of the binary system. In this paper, we consider the problem in the setting of rarefaction waves. The analytical tool is based on the macro-micro decomposition introduced in Liu et al. (Physica D 188(3-4):178-192, 2004) that we have been able to develop for the case of the two-component Boltzmann equations around local bi-Maxwellians. Our focus is to explore how the disparate masses and charges of particles play a role in the analysis of the approach of the complex coupling system time-asymptotically toward a non-constant equilibrium state whose macroscopic quantities satisfy the quasineutral nonisentropic Euler system.

  13. Conjugate heat and mass transfer in the lattice Boltzmann equation method

    DOE Office of Scientific and Technical Information (OSTI.GOV)

    Li, LK; Chen, C; Mei, RW

    2014-04-22

    An interface treatment for conjugate heat and mass transfer in the lattice Boltzmann equation method is proposed based on our previously proposed second-order accurate Dirichlet and Neumann boundary schemes. The continuity of temperature (concentration) and its flux at the interface for heat (mass) transfer is intrinsically satisfied without iterative computations, and the interfacial temperature (concentration) and their fluxes are conveniently obtained from the microscopic distribution functions without finite-difference calculations. The present treatment takes into account the local geometry of the interface so that it can be directly applied to curved interface problems such as conjugate heat and mass transfer inmore » porous media. For straight interfaces or curved interfaces with no tangential gradient, the coupling between the interfacial fluxes along the discrete lattice velocity directions is eliminated and thus the proposed interface schemes can be greatly simplified. Several numerical tests are conducted to verify the applicability and accuracy of the proposed conjugate interface treatment, including (i) steady convection-diffusion in a channel containing two different fluids, (ii) unsteady convection-diffusion in the channel, (iii) steady heat conduction inside a circular domain with two different solid materials, and (iv) unsteady mass transfer from a spherical droplet in an extensional creeping flow. The accuracy and order of convergence of the simulated interior temperature (concentration) field, the interfacial temperature (concentration), and heat (mass) flux are examined in detail and compared with those obtained from the "half-lattice division" treatment in the literature. The present analysis and numerical results show that the half-lattice division scheme is second-order accurate only when the interface is fixed at the center of the lattice links, while the present treatment preserves second-order accuracy for arbitrary link fractions. For

  14. Numerical solution of Boltzmann tranport equation for TEA CO 2 laser having nitrogen-lean gas mixtures to predict laser characteristics and gas lifetime

    NASA Astrophysics Data System (ADS)

    Kumar, Manoj; Khare, Jai; Nath, A. K.

    2007-02-01

    Selective laser isotope separation by TEA CO 2 laser often needs short tail-free pulses. Using laser mixtures having very little nitrogen almost tail free laser pulses can be generated. The laser pulse characteristics and its gas lifetime is an important issue for long-term laser operation. Boltzmann transport equation is therefore solved numerically for TEA CO 2 laser gas mixtures having very little nitrogen to predict electron energy distribution function (EEDF). The distribution function is used to calculate various excitation and dissociation rate of CO 2 to predict laser pulse characteristics and laser gas lifetime, respectively. Laser rate equations have been solved with the calculated excitation rates for numerically evaluated discharge current and voltage profiles to calculate laser pulse shape. The calculated laser pulse shape and duration are in good agreement with the measured laser characteristics. The gas lifetime is estimated by integrating the equation governing the dissociation of CO 2. An experimental study of gas lifetime was carried out using quadrapole mass analyzer for such mixtures to estimate the O 2 being produced due to dissociation of CO 2 in the pulse discharge. The theoretically calculated O 2 concentration in the laser gas mixture matches with experimentally observed value. In the present TEA CO 2 laser system, for stable discharge the O 2 concentration should be below 0.2%.

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

    PubMed Central

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

    2014-01-01

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

  16. A large eddy lattice Boltzmann simulation of magnetohydrodynamic turbulence

    NASA Astrophysics Data System (ADS)

    Flint, Christopher; Vahala, George

    2018-02-01

    Large eddy simulations (LES) of a lattice Boltzmann magnetohydrodynamic (LB-MHD) model are performed for the unstable magnetized Kelvin-Helmholtz jet instability. This algorithm is an extension of Ansumali et al. [1] to MHD in which one performs first an expansion in the filter width on the kinetic equations followed by the usual low Knudsen number expansion. These two perturbation operations do not commute. Closure is achieved by invoking the physical constraint that subgrid effects occur at transport time scales. The simulations are in very good agreement with direct numerical simulations.

  17. Evolution equation for quantum entanglement

    NASA Astrophysics Data System (ADS)

    Konrad, Thomas; de Melo, Fernando; Tiersch, Markus; Kasztelan, Christian; Aragão, Adriano; Buchleitner, Andreas

    2008-02-01

    Quantum information technology largely relies on a precious and fragile resource, quantum entanglement, a highly non-trivial manifestation of the coherent superposition of states of composite quantum systems. However, our knowledge of the time evolution of this resource under realistic conditions-that is, when corrupted by environment-induced decoherence-is so far limited, and general statements on entanglement dynamics in open systems are scarce. Here we prove a simple and general factorization law for quantum systems shared by two parties, which describes the time evolution of entanglement on passage of either component through an arbitrary noisy channel. The robustness of entanglement-based quantum information processing protocols is thus easily and fully characterized by a single quantity.

  18. Mean-field message-passing equations in the Hopfield model and its generalizations

    NASA Astrophysics Data System (ADS)

    Mézard, Marc

    2017-02-01

    Motivated by recent progress in using restricted Boltzmann machines as preprocessing algorithms for deep neural network, we revisit the mean-field equations [belief-propagation and Thouless-Anderson Palmer (TAP) equations] in the best understood of such machines, namely the Hopfield model of neural networks, and we explicit how they can be used as iterative message-passing algorithms, providing a fast method to compute the local polarizations of neurons. In the "retrieval phase", where neurons polarize in the direction of one memorized pattern, we point out a major difference between the belief propagation and TAP equations: The set of belief propagation equations depends on the pattern which is retrieved, while one can use a unique set of TAP equations. This makes the latter method much better suited for applications in the learning process of restricted Boltzmann machines. In the case where the patterns memorized in the Hopfield model are not independent, but are correlated through a combinatorial structure, we show that the TAP equations have to be modified. This modification can be seen either as an alteration of the reaction term in TAP equations or, more interestingly, as the consequence of message passing on a graphical model with several hidden layers, where the number of hidden layers depends on the depth of the correlations in the memorized patterns. This layered structure is actually necessary when one deals with more general restricted Boltzmann machines.

  19. Fourier's law of heat conduction: quantum mechanical master equation analysis.

    PubMed

    Wu, Lian-Ao; Segal, Dvira

    2008-06-01

    We derive the macroscopic Fourier's Law of heat conduction from the exact gain-loss time convolutionless quantum master equation under three assumptions for the interaction kernel. To second order in the interaction, we show that the first two assumptions are natural results of the long time limit. The third assumption can be satisfied by a family of interactions consisting of an exchange effect. The pure exchange model directly leads to energy diffusion in a weakly coupled spin- 12 chain.

  20. Kinetic equation and nonequilibrium entropy for a quasi-two-dimensional gas.

    PubMed

    Brey, J Javier; Maynar, Pablo; García de Soria, M I

    2016-10-01

    A kinetic equation for a dilute gas of hard spheres confined between two parallel plates separated a distance smaller than two particle diameters is derived. It is a Boltzmann-like equation, which incorporates the effect of the confinement on the particle collisions. A function S(t) is constructed by adding to the Boltzmann expression a confinement contribution. Then it is shown that for the solutions of the kinetic equation, S(t) increases monotonically in time, until the system reaches a stationary inhomogeneous state, when S becomes the equilibrium entropy of the confined system as derived from equilibrium statistical mechanics. From the entropy, other equilibrium properties are obtained, and molecular dynamics simulations are used to verify some of the theoretical predictions.

  1. Fundamental equations of a mixture of gas and small spherical solid particles from simple kinetic theory.

    NASA Technical Reports Server (NTRS)

    Pai, S. I.

    1973-01-01

    The fundamental equations of a mixture of a gas and pseudofluid of small spherical solid particles are derived from the Boltzmann equation of two-fluid theory. The distribution function of the gas molecules is defined in the same manner as in the ordinary kinetic theory of gases, but the distribution function for the solid particles is different from that of the gas molecules, because it is necessary to take into account the different size and physical properties of solid particles. In the proposed simple kinetic theory, two additional parameters are introduced: one is the radius of the spheres and the other is the instantaneous temperature of the solid particles in the distribution of the solid particles. The Boltzmann equation for each species of the mixture is formally written, and the transfer equations of these Boltzmann equations are derived and compared to the well-known fundamental equations of the mixture of a gas and small solid particles from continuum theory. The equations obtained reveal some insight into various terms in the fundamental equations. For instance, the partial pressure of the pseudofluid of solid particles is not negligible if the volume fraction of solid particles is not negligible as in the case of lunar ash flow.

  2. Transition point prediction in a multicomponent lattice Boltzmann model: Forcing scheme dependencies

    NASA Astrophysics Data System (ADS)

    Küllmer, Knut; Krämer, Andreas; Joppich, Wolfgang; Reith, Dirk; Foysi, Holger

    2018-02-01

    Pseudopotential-based lattice Boltzmann models are widely used for numerical simulations of multiphase flows. In the special case of multicomponent systems, the overall dynamics are characterized by the conservation equations for mass and momentum as well as an additional advection diffusion equation for each component. In the present study, we investigate how the latter is affected by the forcing scheme, i.e., by the way the underlying interparticle forces are incorporated into the lattice Boltzmann equation. By comparing two model formulations for pure multicomponent systems, namely the standard model [X. Shan and G. D. Doolen, J. Stat. Phys. 81, 379 (1995), 10.1007/BF02179985] and the explicit forcing model [M. L. Porter et al., Phys. Rev. E 86, 036701 (2012), 10.1103/PhysRevE.86.036701], we reveal that the diffusion characteristics drastically change. We derive a generalized, potential function-dependent expression for the transition point from the miscible to the immiscible regime and demonstrate that it is shifted between the models. The theoretical predictions for both the transition point and the mutual diffusion coefficient are validated in simulations of static droplets and decaying sinusoidal concentration waves, respectively. To show the universality of our analysis, two common and one new potential function are investigated. As the shift in the diffusion characteristics directly affects the interfacial properties, we additionally show that phenomena related to the interfacial tension such as the modeling of contact angles are influenced as well.

  3. DL_MG: A Parallel Multigrid Poisson and Poisson-Boltzmann Solver for Electronic Structure Calculations in Vacuum and Solution.

    PubMed

    Womack, James C; Anton, Lucian; Dziedzic, Jacek; Hasnip, Phil J; Probert, Matt I J; Skylaris, Chris-Kriton

    2018-03-13

    The solution of the Poisson equation is a crucial step in electronic structure calculations, yielding the electrostatic potential-a key component of the quantum mechanical Hamiltonian. In recent decades, theoretical advances and increases in computer performance have made it possible to simulate the electronic structure of extended systems in complex environments. This requires the solution of more complicated variants of the Poisson equation, featuring nonhomogeneous dielectric permittivities, ionic concentrations with nonlinear dependencies, and diverse boundary conditions. The analytic solutions generally used to solve the Poisson equation in vacuum (or with homogeneous permittivity) are not applicable in these circumstances, and numerical methods must be used. In this work, we present DL_MG, a flexible, scalable, and accurate solver library, developed specifically to tackle the challenges of solving the Poisson equation in modern large-scale electronic structure calculations on parallel computers. Our solver is based on the multigrid approach and uses an iterative high-order defect correction method to improve the accuracy of solutions. Using two chemically relevant model systems, we tested the accuracy and computational performance of DL_MG when solving the generalized Poisson and Poisson-Boltzmann equations, demonstrating excellent agreement with analytic solutions and efficient scaling to ∼10 9 unknowns and 100s of CPU cores. We also applied DL_MG in actual large-scale electronic structure calculations, using the ONETEP linear-scaling electronic structure package to study a 2615 atom protein-ligand complex with routinely available computational resources. In these calculations, the overall execution time with DL_MG was not significantly greater than the time required for calculations using a conventional FFT-based solver.

  4. Discrete spacetime, quantum walks, and relativistic wave equations

    NASA Astrophysics Data System (ADS)

    Mlodinow, Leonard; Brun, Todd A.

    2018-04-01

    It has been observed that quantum walks on regular lattices can give rise to wave equations for relativistic particles in the continuum limit. In this paper, we define the three-dimensional discrete-time walk as a product of three coined one-dimensional walks. The factor corresponding to each one-dimensional walk involves two projection operators that act on an internal coin space; each projector is associated with either the "forward" or "backward" direction in that physical dimension. We show that the simple requirement that there is no preferred axis or direction along an axis—that is, that the walk be symmetric under parity transformations and steps along different axes of the cubic lattice be uncorrelated—leads, in the case of the simplest solution, to the requirement that the continuum limit of the walk is fully Lorentz-invariant. We show further that, in the case of a massive particle, this symmetry requirement necessitates the use of a four-dimensional internal space (as in the Dirac equation). The "coin flip" operation is generated by the parity transformation on the internal coin space, while the differences of the projection operators associated with each dimension must all anticommute. Finally, we discuss the leading correction to the continuum limit, and the possibility of distinguishing through experiment between the discrete random walk and the continuum-based Dirac equation as a description of fermion dynamics.

  5. Center manifolds for a class of degenerate evolution equations and existence of small-amplitude kinetic shocks

    NASA Astrophysics Data System (ADS)

    Pogan, Alin; Zumbrun, Kevin

    2018-06-01

    We construct center manifolds for a class of degenerate evolution equations including the steady Boltzmann equation and related kinetic models, establishing in the process existence and behavior of small-amplitude kinetic shock and boundary layers. Notably, for Boltzmann's equation, we show that elements of the center manifold decay in velocity at near-Maxwellian rate, in accord with the formal Chapman-Enskog picture of near-equilibrium flow as evolution along the manifold of Maxwellian states, or Grad moment approximation via Hermite polynomials in velocity. Our analysis is from a classical dynamical systems point of view, with a number of interesting modifications to accommodate ill-posedness of the underlying evolution equation.

  6. GL/sub 3/-invariant solutions of the Yang-Baxter equation and associated quantum systems

    DOE Office of Scientific and Technical Information (OSTI.GOV)

    Kulish, P.P.; Reshetikhin, N.Yu.

    1987-05-20

    The authors investigate the GL/sub 3/-invariant finite-dimensional solutions of the Yang-Baxter equation acting in the tensor product of two irreducible representations of the GL/sub 3/ group. Relationships obtained for the transfer matrices demonstrate the link between representation theory and the Bethe ansatz in GL/sub 3/-invariant models. Some examples of quantum and classical integrable systems associated with GL/sub 3/-invariant solutions of the Yang-Baxter equation are given.

  7. Quantum resonances of Landau damping in the electromagnetic response of metallic nanoslabs.

    PubMed

    Castillo-López, S G; Makarov, N M; Pérez-Rodríguez, F

    2018-05-15

    The resonant quantization of Landau damping in far-infrared absorption spectra of metal nano-thin films is predicted within the Kubo formalism. Specifically, it is found that the discretization of the electromagnetic and electron wave numbers inside a metal nanoslab produces quantum nonlocal resonances well-resolved at slab thicknesses smaller than the electromagnetic skin depth. Landau damping manifests itself precisely as such resonances, tracing the spectral curve obtained within the semiclassical Boltzmann approach. For slab thicknesses much greater than the skin depth, the classical regime emerges. Here the results of the quantum model and the Boltzmann approach coincide. Our analytical study is in perfect agreement with corresponding numerical simulations.

  8. Lattice Boltzmann Method for Spacecraft Propellant Slosh Simulation

    NASA Technical Reports Server (NTRS)

    Orr, Jeb S.; Powers, Joseph F.; Yang, Hong Q.

    2015-01-01

    A scalable computational approach to the simulation of propellant tank sloshing dynamics in microgravity is presented. In this work, we use the lattice Boltzmann equation (LBE) to approximate the behavior of two-phase, single-component isothermal flows at very low Bond numbers. Through the use of a non-ideal gas equation of state and a modified multiple relaxation time (MRT) collision operator, the proposed method can simulate thermodynamically consistent phase transitions at temperatures and density ratios consistent with typical spacecraft cryogenic propellants, for example, liquid oxygen. Determination of the tank forces and moments relies upon the global momentum conservation of the fluid domain, and a parametric wall wetting model allows tuning of the free surface contact angle. Development of the interface is implicit and no interface tracking approach is required. Numerical examples illustrate the method's application to predicting bulk fluid motion including lateral propellant slosh in low-g conditions.

  9. Modeling and simulation of ocean wave propagation using lattice Boltzmann method

    NASA Astrophysics Data System (ADS)

    Nuraiman, Dian

    2017-10-01

    In this paper, we present on modeling and simulation of ocean wave propagation from the deep sea to the shoreline. This requires high computational cost for simulation with large domain. We propose to couple a 1D shallow water equations (SWE) model with a 2D incompressible Navier-Stokes equations (NSE) model in order to reduce the computational cost. The coupled model is solved using the lattice Boltzmann method (LBM) with the lattice Bhatnagar-Gross-Krook (BGK) scheme. Additionally, a special method is implemented to treat the complex behavior of free surface close to the shoreline. The result shows the coupled model can reduce computational cost significantly compared to the full NSE model.

  10. Base units of the SI, fundamental constants and modern quantum physics.

    PubMed

    Bordé, Christian J

    2005-09-15

    Over the past 40 years, a number of discoveries in quantum physics have completely transformed our vision of fundamental metrology. This revolution starts with the frequency stabilization of lasers using saturation spectroscopy and the redefinition of the metre by fixing the velocity of light c. Today, the trend is to redefine all SI base units from fundamental constants and we discuss strategies to achieve this goal. We first consider a kinematical frame, in which fundamental constants with a dimension, such as the speed of light c, the Planck constant h, the Boltzmann constant k(B) or the electron mass m(e) can be used to connect and redefine base units. The various interaction forces of nature are then introduced in a dynamical frame, where they are completely characterized by dimensionless coupling constants such as the fine structure constant alpha or its gravitational analogue alpha(G). This point is discussed by rewriting the Maxwell and Dirac equations with new force fields and these coupling constants. We describe and stress the importance of various quantum effects leading to the advent of this new quantum metrology. In the second part of the paper, we present the status of the seven base units and the prospects of their possible redefinitions from fundamental constants in an experimental perspective. The two parts can be read independently and they point to these same conclusions concerning the redefinitions of base units. The concept of rest mass is directly related to the Compton frequency of a body, which is precisely what is measured by the watt balance. The conversion factor between mass and frequency is the Planck constant, which could therefore be fixed in a realistic and consistent new definition of the kilogram based on its Compton frequency. We discuss also how the Boltzmann constant could be better determined and fixed to replace the present definition of the kelvin.

  11. 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.

  12. Large-Eddy/Lattice Boltzmann Simulations of Micro-blowing Strategies for Subsonic and Supersonic Drag Control

    NASA Technical Reports Server (NTRS)

    Menon, Suresh

    2003-01-01

    This report summarizes the progress made in the first 8 to 9 months of this research. The Lattice Boltzmann Equation (LBE) methodology for Large-eddy Simulations (LES) of microblowing has been validated using a jet-in-crossflow test configuration. In this study, the flow intake is also simulated to allow the interaction to occur naturally. The Lattice Boltzmann Equation Large-eddy Simulations (LBELES) approach is capable of capturing not only the flow features associated with the flow, such as hairpin vortices and recirculation behind the jet, but also is able to show better agreement with experiments when compared to previous RANS predictions. The LBELES is shown to be computationally very efficient and therefore, a viable method for simulating the injection process. Two strategies have been developed to simulate multi-hole injection process as in the experiment. In order to allow natural interaction between the injected fluid and the primary stream, the flow intakes for all the holes have to be simulated. The LBE method is computationally efficient but is still 3D in nature and therefore, there may be some computational penalty. In order to study a large number or holes, a new 1D subgrid model has been developed that will simulate a reduced form of the Navier-Stokes equation in these holes.

  13. Hilbert's sixth problem and the failure of the Boltzmann to Euler limit

    NASA Astrophysics Data System (ADS)

    Slemrod, Marshall

    2018-04-01

    This paper addresses the main issue of Hilbert's sixth problem, namely the rigorous passage of solutions to the mesoscopic Boltzmann equation to macroscopic solutions of the Euler equations of compressible gas dynamics. The results of the paper are that (i) in general Hilbert's program will fail because of the appearance of van der Waals-Korteweg capillarity terms in a macroscopic description of motion of a gas, and (ii) the van der Waals-Korteweg theory itself might satisfy Hilbert's quest for a map from the `atomistic view' to the laws of motion of continua. This article is part of the theme issue `Hilbert's sixth problem'.

  14. PB-AM: An open-source, fully analytical linear poisson-boltzmann solver.

    PubMed

    Felberg, Lisa E; Brookes, David H; Yap, Eng-Hui; Jurrus, Elizabeth; Baker, Nathan A; Head-Gordon, Teresa

    2017-06-05

    We present the open source distributed software package Poisson-Boltzmann Analytical Method (PB-AM), a fully analytical solution to the linearized PB equation, for molecules represented as non-overlapping spherical cavities. The PB-AM software package includes the generation of outputs files appropriate for visualization using visual molecular dynamics, a Brownian dynamics scheme that uses periodic boundary conditions to simulate dynamics, the ability to specify docking criteria, and offers two different kinetics schemes to evaluate biomolecular association rate constants. Given that PB-AM defines mutual polarization completely and accurately, it can be refactored as a many-body expansion to explore 2- and 3-body polarization. Additionally, the software has been integrated into the Adaptive Poisson-Boltzmann Solver (APBS) software package to make it more accessible to a larger group of scientists, educators, and students that are more familiar with the APBS framework. © 2016 Wiley Periodicals, Inc. © 2016 Wiley Periodicals, Inc.

  15. Extension of lattice Boltzmann flux solver for simulation of compressible multi-component flows

    NASA Astrophysics Data System (ADS)

    Yang, Li-Ming; Shu, Chang; Yang, Wen-Ming; Wang, Yan

    2018-05-01

    The lattice Boltzmann flux solver (LBFS), which was presented by Shu and his coworkers for solving compressible fluid flow problems, is extended to simulate compressible multi-component flows in this work. To solve the two-phase gas-liquid problems, the model equations with stiffened gas equation of state are adopted. In this model, two additional non-conservative equations are introduced to represent the material interfaces, apart from the classical Euler equations. We first convert the interface equations into the full conservative form by applying the mass equation. After that, we calculate the numerical fluxes of the classical Euler equations by the existing LBFS and the numerical fluxes of the interface equations by the passive scalar approach. Once all the numerical fluxes at the cell interface are obtained, the conservative variables at cell centers can be updated by marching the equations in time and the material interfaces can be identified via the distributions of the additional variables. The numerical accuracy and stability of present scheme are validated by its application to several compressible multi-component fluid flow problems.

  16. Mass-conserving advection-diffusion Lattice Boltzmann model for multi-species reacting flows

    NASA Astrophysics Data System (ADS)

    Hosseini, S. A.; Darabiha, N.; Thévenin, D.

    2018-06-01

    Given the complex geometries usually found in practical applications, the Lattice Boltzmann (LB) method is becoming increasingly attractive. In addition to the simple treatment of intricate geometrical configurations, LB solvers can be implemented on very large parallel clusters with excellent scalability. However, reacting flows and especially combustion lead to additional challenges and have seldom been studied by LB methods. Indeed, overall mass conservation is a pressing issue in modeling multi-component flows. The classical advection-diffusion LB model recovers the species transport equations with the generalized Fick approximation under the assumption of an incompressible flow. However, for flows involving multiple species with different diffusion coefficients and density fluctuations - as is the case with weakly compressible solvers like Lattice Boltzmann -, this approximation is known not to conserve overall mass. In classical CFD, as the Fick approximation does not satisfy the overall mass conservation constraint a diffusion correction velocity is usually introduced. In the present work, a local expression is first derived for this correction velocity in a LB framework. In a second step, the error due to the incompressibility assumption is also accounted for through a modified equilibrium distribution function. Theoretical analyses and simulations show that the proposed scheme performs much better than the conventional advection-diffusion Lattice Boltzmann model in terms of overall mass conservation.

  17. Generalized hydrodynamics and non-equilibrium steady states in integrable many-body quantum systems

    NASA Astrophysics Data System (ADS)

    Vasseur, Romain; Bulchandani, Vir; Karrasch, Christoph; Moore, Joel

    The long-time dynamics of thermalizing many-body quantum systems can typically be described in terms of a conventional hydrodynamics picture that results from the decay of all but a few slow modes associated with standard conservation laws (such as particle number, energy, or momentum). However, hydrodynamics is expected to fail for integrable systems that are characterized by an infinite number of conservation laws, leading to unconventional transport properties and to complex non-equilibrium states beyond the traditional dogma of statistical mechanics. In this talk, I will describe recent attempts to understand such stationary states far from equilibrium using a generalized hydrodynamics picture. I will discuss the consistency of ``Bethe-Boltzmann'' kinetic equations with linear response Drude weights and with density-matrix renormalization group calculations. This work was supported by the Department of Energy through the Quantum Materials program (R. V.), NSF DMR-1206515, AFOSR MURI and a Simons Investigatorship (J. E. M.), DFG through the Emmy Noether program KA 3360/2-1 (C. K.).

  18. Boltzmann babies in the proper time measure

    DOE Office of Scientific and Technical Information (OSTI.GOV)

    Bousso, Raphael; Freivogel, Ben; Yang, I-S.

    2008-05-15

    After commenting briefly on the role of the typicality assumption in science, we advocate a phenomenological approach to the cosmological measure problem. Like any other theory, a measure should be simple, general, well defined, and consistent with observation. This allows us to proceed by elimination. As an example, we consider the proper time cutoff on a geodesic congruence. It predicts that typical observers are quantum fluctuations in the early universe, or Boltzmann babies. We sharpen this well-known youngness problem by taking into account the expansion and open spatial geometry of pocket universes. Moreover, we relate the youngness problem directly tomore » the probability distribution for observables, such as the temperature of the cosmic background radiation. We consider a number of modifications of the proper time measure, but find none that would make it compatible with observation.« less

  19. Boltzmann babies in the proper time measure

    DOE Office of Scientific and Technical Information (OSTI.GOV)

    Bousso, Raphael; Bousso, Raphael; Freivogel, Ben

    After commenting briefly on the role of the typicality assumption in science, we advocate a phenomenological approach to the cosmological measure problem. Like any other theory, a measure should be simple, general, well defined, and consistent with observation. This allows us to proceed by elimination. As an example, we consider the proper time cutoff on a geodesic congruence. It predicts that typical observers are quantum fluctuations in the early universe, or Boltzmann babies. We sharpen this well-known youngness problem by taking into account the expansion and open spatial geometry of pocket universes. Moreover, we relate the youngness problem directly tomore » the probability distribution for observables, such as the temperature of the cosmic background radiation. We consider a number of modifications of the proper time measure, but find none that would make it compatible with observation.« less

  20. 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.

  1. Estimation of effective temperatures in quantum annealers for sampling applications: A case study with possible applications in deep learning

    NASA Astrophysics Data System (ADS)

    Benedetti, Marcello; Realpe-Gómez, John; Biswas, Rupak; Perdomo-Ortiz, Alejandro

    2016-08-01

    An increase in the efficiency of sampling from Boltzmann distributions would have a significant impact on deep learning and other machine-learning applications. Recently, quantum annealers have been proposed as a potential candidate to speed up this task, but several limitations still bar these state-of-the-art technologies from being used effectively. One of the main limitations is that, while the device may indeed sample from a Boltzmann-like distribution, quantum dynamical arguments suggest it will do so with an instance-dependent effective temperature, different from its physical temperature. Unless this unknown temperature can be unveiled, it might not be possible to effectively use a quantum annealer for Boltzmann sampling. In this work, we propose a strategy to overcome this challenge with a simple effective-temperature estimation algorithm. We provide a systematic study assessing the impact of the effective temperatures in the learning of a special class of a restricted Boltzmann machine embedded on quantum hardware, which can serve as a building block for deep-learning architectures. We also provide a comparison to k -step contrastive divergence (CD-k ) with k up to 100. Although assuming a suitable fixed effective temperature also allows us to outperform one-step contrastive divergence (CD-1), only when using an instance-dependent effective temperature do we find a performance close to that of CD-100 for the case studied here.

  2. Solving Boltzmann and Fokker-Planck Equations Using Sparse Representation

    DTIC Science & Technology

    2011-05-31

    material science. We have com- puted the electronic structure of 2D quantum dot system, and compared the efficiency with the benchmark software OCTOPUS . For...one self-consistent iteration step with 512 electrons, OCTOPUS costs 1091 sec, and selected inversion costs 9.76 sec. The algorithm exhibits

  3. Padé spectrum decompositions of quantum distribution functions and optimal hierarchical equations of motion construction for quantum open systems

    NASA Astrophysics Data System (ADS)

    Hu, Jie; Luo, Meng; Jiang, Feng; Xu, Rui-Xue; Yan, YiJing

    2011-06-01

    Padé spectrum decomposition is an optimal sum-over-poles expansion scheme of Fermi function and Bose function [J. Hu, R. X. Xu, and Y. J. Yan, J. Chem. Phys. 133, 101106 (2010)], 10.1063/1.3484491. In this work, we report two additional members to this family, from which the best among all sum-over-poles methods could be chosen for different cases of application. Methods are developed for determining these three Padé spectrum decomposition expansions at machine precision via simple algorithms. We exemplify the applications of present development with optimal construction of hierarchical equations-of-motion formulations for nonperturbative quantum dissipation and quantum transport dynamics. Numerical demonstrations are given for two systems. One is the transient transport current to an interacting quantum-dots system, together with the involved high-order co-tunneling dynamics. Another is the non-Markovian dynamics of a spin-boson system.

  4. Foundations of Quantum Mechanics: Derivation of a dissipative Schrödinger equation from first principles

    DOE Office of Scientific and Technical Information (OSTI.GOV)

    Gonçalves, L.A.; Olavo, L.S.F., E-mail: olavolsf@gmail.com

    Dissipation in Quantum Mechanics took some time to become a robust field of investigation after the birth of the field. The main issue hindering developments in the field is that the Quantization process was always tightly connected to the Hamiltonian formulation of Classical Mechanics. In this paper we present a quantization process that does not depend upon the Hamiltonian formulation of Classical Mechanics (although still departs from Classical Mechanics) and thus overcome the problem of finding, from first principles, a completely general Schrödinger equation encompassing dissipation. This generalized process of quantization is shown to be nothing but an extension ofmore » a more restricted version that is shown to produce the Schrödinger equation for Hamiltonian systems from first principles (even for Hamiltonian velocity dependent potential). - Highlights: • A Quantization process independent of the Hamiltonian formulation of quantum Mechanics is proposed. • This quantization method is applied to dissipative or absorptive systems. • A Dissipative Schrödinger equation is derived from first principles.« less

  5. GL/sub 3/-invariant solutions of the Yang-Baxter equation and associated quantum systems

    DOE Office of Scientific and Technical Information (OSTI.GOV)

    Kulish, P.P.; Reshetikin N.Y.

    1986-09-01

    GL/sub 3/-invariant, finite-dimensional solutions of the Yang-Baxter equations acting in the tensor product of two irreducible representations of the group GL/sub 3/ are investigated. A number of relations are obtained for the transfer matrices which demonstrate the connection of representation theory and the Bethe Ansatz in GL/sub 3/invariant models. Some of the most interesting quantum and classical integrable systems connected with GL/sub 3/-invariant solutions of the Yang-Baxter equation are presented.

  6. GL/sub 3/-invariant solutions of the Yang-Baxter equation and associated quantum systems

    DOE Office of Scientific and Technical Information (OSTI.GOV)

    Kulish, P.P.; Reshetikhin, N.Yu.

    1986-09-10

    GL/sub 3/-invariant, finite-dimensional solutions of the Yang-Baxter equations acting in the tensor product of two irreducible representations of the group GL/sub 3/ are investigated. A number of relations are obtained for the transfer matrices which demonstrate the connection of representation theory and the Bethe Ansatz in GL/sub 3/-invariant models. Some of the most interesting quantum and classical integrable systems connected with GL/sub 3/-invariant solutions of the Yang-Baxter equation are presented.

  7. Path-integral isomorphic Hamiltonian for including nuclear quantum effects in non-adiabatic dynamics

    NASA Astrophysics Data System (ADS)

    Tao, Xuecheng; Shushkov, Philip; Miller, Thomas F.

    2018-03-01

    We describe a path-integral approach for including nuclear quantum effects in non-adiabatic chemical dynamics simulations. For a general physical system with multiple electronic energy levels, a corresponding isomorphic Hamiltonian is introduced such that Boltzmann sampling of the isomorphic Hamiltonian with classical nuclear degrees of freedom yields the exact quantum Boltzmann distribution for the original physical system. In the limit of a single electronic energy level, the isomorphic Hamiltonian reduces to the familiar cases of either ring polymer molecular dynamics (RPMD) or centroid molecular dynamics Hamiltonians, depending on the implementation. An advantage of the isomorphic Hamiltonian is that it can easily be combined with existing mixed quantum-classical dynamics methods, such as surface hopping or Ehrenfest dynamics, to enable the simulation of electronically non-adiabatic processes with nuclear quantum effects. We present numerical applications of the isomorphic Hamiltonian to model two- and three-level systems, with encouraging results that include improvement upon a previously reported combination of RPMD with surface hopping in the deep-tunneling regime.

  8. Lattice Boltzmann Method for Spacecraft Propellant Slosh Simulation

    NASA Technical Reports Server (NTRS)

    Orr, Jeb S.; Powers, Joseph F.; Yang, Hong Q

    2015-01-01

    A scalable computational approach to the simulation of propellant tank sloshing dynamics in microgravity is presented. In this work, we use the lattice Boltzmann equation (LBE) to approximate the behavior of two-phase, single-component isothermal flows at very low Bond numbers. Through the use of a non-ideal gas equation of state and a modified multiple relaxation time (MRT) collision operator, the proposed method can simulate thermodynamically consistent phase transitions at temperatures and density ratios consistent with typical spacecraft cryogenic propellants, for example, liquid oxygen. Determination of the tank forces and moments is based upon a novel approach that relies on the global momentum conservation of the closed fluid domain, and a parametric wall wetting model allows tuning of the free surface contact angle. Development of the interface is implicit and no interface tracking approach is required. A numerical example illustrates the method's application to prediction of bulk fluid behavior during a spacecraft ullage settling maneuver.

  9. Student Understanding of the Boltzmann Factor

    ERIC Educational Resources Information Center

    Smith, Trevor I.; Mountcastle, Donald B.; Thompson, John R.

    2015-01-01

    We present results of our investigation into student understanding of the physical significance and utility of the Boltzmann factor in several simple models. We identify various justifications, both correct and incorrect, that students use when answering written questions that require application of the Boltzmann factor. Results from written data…

  10. Relations between nonlinear Riccati equations and other equations in fundamental physics

    NASA Astrophysics Data System (ADS)

    Schuch, Dieter

    2014-10-01

    Many phenomena in the observable macroscopic world obey nonlinear evolution equations while 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. Linearizing nonlinear dynamics would destroy the fundamental property of this theory, however, it can be shown that quantum mechanics can be reformulated in terms of nonlinear Riccati equations. In a first step, it will be shown that the information about the dynamics of quantum systems with analytical solutions can not only be obtainable from the time-dependent Schrödinger equation but equally-well from a complex Riccati equation. Comparison with supersymmetric quantum mechanics shows that even additional information can be obtained from the nonlinear formulation. Furthermore, the time-independent Schrödinger equation can also be rewritten as a complex Riccati equation for any potential. Extension of the Riccati formulation to include irreversible dissipative effects is straightforward. Via (real and complex) Riccati equations, other fields of physics can also be treated within the same formalism, e.g., statistical thermodynamics, nonlinear dynamical systems like those obeying a logistic equation as well as wave equations in classical optics, Bose- Einstein condensates and cosmological models. Finally, the link to abstract "quantizations" such as the Pythagorean triples and Riccati equations connected with trigonometric and hyperbolic functions will be shown.

  11. On the Maxwellian distribution, symmetric form, and entropy conservation for the Euler equations

    NASA Technical Reports Server (NTRS)

    Deshpande, S. M.

    1986-01-01

    The Euler equations of gas dynamics have some very interesting properties in that the flux vector is a homogeneous function of the unknowns and the equations can be cast in symmetric hyperbolic form and satisfy the entropy conservation. The Euler equations are the moments of the Boltzmann equation of the kinetic theory of gases when the velocity distribution function is a Maxwellian. The present paper shows the relationship between the symmetrizability and the Maxwellian velocity distribution. The entropy conservation is in terms of the H-function, which is a slight modification of the H-function first introduced by Boltzmann in his famous H-theorem. In view of the H-theorem, it is suggested that the development of total H-diminishing (THD) numerical methods may be more profitable than the usual total variation diminishing (TVD) methods for obtaining wiggle-free solutions.

  12. Exploring cluster Monte Carlo updates with Boltzmann machines

    NASA Astrophysics Data System (ADS)

    Wang, Lei

    2017-11-01

    Boltzmann machines are physics informed generative models with broad applications in machine learning. They model the probability distribution of an input data set with latent variables and generate new samples accordingly. Applying the Boltzmann machines back to physics, they are ideal recommender systems to accelerate the Monte Carlo simulation of physical systems due to their flexibility and effectiveness. More intriguingly, we show that the generative sampling of the Boltzmann machines can even give different cluster Monte Carlo algorithms. The latent representation of the Boltzmann machines can be designed to mediate complex interactions and identify clusters of the physical system. We demonstrate these findings with concrete examples of the classical Ising model with and without four-spin plaquette interactions. In the future, automatic searches in the algorithm space parametrized by Boltzmann machines may discover more innovative Monte Carlo updates.

  13. 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…

  14. 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.

  15. Quantum Assisted Learning for Registration of MODIS Images

    NASA Astrophysics Data System (ADS)

    Pelissier, C.; Le Moigne, J.; Fekete, G.; Halem, M.

    2017-12-01

    The advent of the first large scale quantum annealer by D-Wave has led to an increased interest in quantum computing. However, the quantum annealing computer of the D-Wave is limited to either solving Quadratic Unconstrained Binary Optimization problems (QUBOs) or using the ground state sampling of an Ising system that can be produced by the D-Wave. These restrictions make it challenging to find algorithms to accelerate the computation of typical Earth Science applications. A major difficulty is that most applications have continuous real-valued parameters rather than binary. Here we present an exploratory study using the ground state sampling to train artificial neural networks (ANNs) to carry out image registration of MODIS images. The key idea to using the D-Wave to train networks is that the quantum chip behaves thermally like Boltzmann machines (BMs), and BMs are known to be successful at recognizing patterns in images. The ground state sampling of the D-Wave also depends on the dynamics of the adiabatic evolution and is subject to other non-thermal fluctuations, but the statistics are thought to be similar and ANNs tend to be robust under fluctuations. In light of this, the D-Wave ground state sampling is used to define a Boltzmann like generative model and is investigated to register MODIS images. Image intensities of MODIS images are transformed using a Discrete Cosine Transform and used to train a several layers network to learn how to align images to a reference image. The network layers consist of an initial sigmoid layer acting as a binary filter of the input followed by a strict binarization using Bernoulli sampling, and then fed into a Boltzmann machine. The output is then classified using a soft-max layer. Results are presented and discussed.

  16. Steepest entropy ascent quantum thermodynamic model of electron and phonon transport

    NASA Astrophysics Data System (ADS)

    Li, Guanchen; von Spakovsky, Michael R.; Hin, Celine

    2018-01-01

    An advanced nonequilibrium thermodynamic model for electron and phonon transport is formulated based on the steepest-entropy-ascent quantum thermodynamics framework. This framework, based on the principle of steepest entropy ascent (or the equivalent maximum entropy production principle), inherently satisfies the laws of thermodynamics and mechanics and is applicable at all temporal and spatial scales even in the far-from-equilibrium realm. Specifically, the model is proven to recover the Boltzmann transport equations in the near-equilibrium limit and the two-temperature model of electron-phonon coupling when no dispersion is assumed. The heat and mass transport at a temperature discontinuity across a homogeneous interface where the dispersion and coupling of electron and phonon transport are both considered are then modeled. Local nonequilibrium system evolution and nonquasiequilibrium interactions are predicted and the results discussed.

  17. Rarefied gas flows through a curved channel: Application of a diffusion-type equation

    NASA Astrophysics Data System (ADS)

    Aoki, Kazuo; Takata, Shigeru; Tatsumi, Eri; Yoshida, Hiroaki

    2010-11-01

    Rarefied gas flows through a curved two-dimensional channel, caused by a pressure or a temperature gradient, are investigated numerically by using a macroscopic equation of convection-diffusion type. The equation, which was derived systematically from the Bhatnagar-Gross-Krook model of the Boltzmann equation and diffuse-reflection boundary condition in a previous paper [K. Aoki et al., "A diffusion model for rarefied flows in curved channels," Multiscale Model. Simul. 6, 1281 (2008)], is valid irrespective of the degree of gas rarefaction when the channel width is much shorter than the scale of variations of physical quantities and curvature along the channel. Attention is also paid to a variant of the Knudsen compressor that can produce a pressure raise by the effect of the change of channel curvature and periodic temperature distributions without any help of moving parts. In the process of analysis, the macroscopic equation is (partially) extended to the case of the ellipsoidal-statistical model of the Boltzmann equation.

  18. A shallow water model for the propagation of tsunami via Lattice Boltzmann method

    NASA Astrophysics Data System (ADS)

    Zergani, Sara; Aziz, Z. A.; Viswanathan, K. K.

    2015-01-01

    An efficient implementation of the lattice Boltzmann method (LBM) for the numerical simulation of the propagation of long ocean waves (e.g. tsunami), based on the nonlinear shallow water (NSW) wave equation is presented. The LBM is an alternative numerical procedure for the description of incompressible hydrodynamics and has the potential to serve as an efficient solver for incompressible flows in complex geometries. This work proposes the NSW equations for the irrotational surface waves in the case of complex bottom elevation. In recent time, equation involving shallow water is the current norm in modelling tsunami operations which include the propagation zone estimation. Several test-cases are presented to verify our model. Some implications to tsunami wave modelling are also discussed. Numerical results are found to be in excellent agreement with theory.

  19. Development of a Prototype Lattice Boltzmann Code for CFD of Fusion Systems.

    DOE Office of Scientific and Technical Information (OSTI.GOV)

    Pattison, Martin J; Premnath, Kannan N; Banerjee, Sanjoy

    2007-02-26

    Designs of proposed fusion reactors, such as the ITER project, typically involve the use of liquid metals as coolants in components such as heat exchangers, which are generally subjected to strong magnetic fields. These fields induce electric currents in the fluids, resulting in magnetohydrodynamic (MHD) forces which have important effects on the flow. The objective of this SBIR project was to develop computational techniques based on recently developed lattice Boltzmann techniques for the simulation of these MHD flows and implement them in a computational fluid dynamics (CFD) code for the study of fluid flow systems encountered in fusion engineering. Themore » code developed during this project, solves the lattice Boltzmann equation, which is a kinetic equation whose behaviour represents fluid motion. This is in contrast to most CFD codes which are based on finite difference/finite volume based solvers. The lattice Boltzmann method (LBM) is a relatively new approach which has a number of advantages compared with more conventional methods such as the SIMPLE or projection method algorithms that involve direct solution of the Navier-Stokes equations. These are that the LBM is very well suited to parallel processing, with almost linear scaling even for very large numbers of processors. Unlike other methods, the LBM does not require solution of a Poisson pressure equation leading to a relatively fast execution time. A particularly attractive property of the LBM is that it can handle flows in complex geometries very easily. It can use simple rectangular grids throughout the computational domain -- generation of a body-fitted grid is not required. A recent advance in the LBM is the introduction of the multiple relaxation time (MRT) model; the implementation of this model greatly enhanced the numerical stability when used in lieu of the single relaxation time model, with only a small increase in computer time. Parallel processing was implemented using MPI and

  20. Generalized modification in the lattice Bhatnagar-Gross-Krook model for incompressible Navier-Stokes equations and convection-diffusion equations.

    PubMed

    Yang, Xuguang; Shi, Baochang; Chai, Zhenhua

    2014-07-01

    In this paper, two modified lattice Boltzmann Bhatnagar-Gross-Krook (LBGK) models for incompressible Navier-Stokes equations and convection-diffusion equations are proposed via the addition of correction terms in the evolution equations. Utilizing this modification, the value of the dimensionless relaxation time in the LBGK model can be kept in a proper range, and thus the stability of the LBGK model can be improved. Although some gradient operators are included in the correction terms, they can be computed efficiently using local computational schemes such that the present LBGK models still retain the intrinsic parallelism characteristic of the lattice Boltzmann method. Numerical studies of the steady Poiseuille flow and unsteady Womersley flow show that the modified LBGK model has a second-order convergence rate in space, and the compressibility effect in the common LBGK model can be eliminated. In addition, to test the stability of the present models, we also performed some simulations of the natural convection in a square cavity, and we found that the results agree well with those reported in the previous work, even at a very high Rayleigh number (Ra = 10(12)).

  1. Logical inference approach to relativistic quantum mechanics: Derivation of the Klein–Gordon equation

    DOE Office of Scientific and Technical Information (OSTI.GOV)

    Donker, H.C., E-mail: h.donker@science.ru.nl; Katsnelson, M.I.; De Raedt, H.

    2016-09-15

    The logical inference approach to quantum theory, proposed earlier De Raedt et al. (2014), is considered in a relativistic setting. It is shown that the Klein–Gordon equation for a massive, charged, and spinless particle derives from the combination of the requirements that the space–time data collected by probing the particle is obtained from the most robust experiment and that on average, the classical relativistic equation of motion of a particle holds. - Highlights: • Logical inference applied to relativistic, massive, charged, and spinless particle experiments leads to the Klein–Gordon equation. • The relativistic Hamilton–Jacobi is scrutinized by employing a field description formore » the four-velocity. • Logical inference allows analysis of experiments with uncertainty in detection events and experimental conditions.« less

  2. Numerical investigation of the pseudopotential lattice Boltzmann modeling of liquid-vapor for multi-phase flows

    NASA Astrophysics Data System (ADS)

    Nemati, Maedeh; Shateri Najaf Abady, Ali Reza; Toghraie, Davood; Karimipour, Arash

    2018-01-01

    The incorporation of different equations of state into single-component multiphase lattice Boltzmann model is considered in this paper. The original pseudopotential model is first detailed, and several cubic equations of state, the Redlich-Kwong, Redlich-Kwong-Soave, and Peng-Robinson are then incorporated into the lattice Boltzmann model. A comparison of the numerical simulation achievements on the basis of density ratios and spurious currents is used for presentation of the details of phase separation in these non-ideal single-component systems. The paper demonstrates that the scheme for the inter-particle interaction force term as well as the force term incorporation method matters to achieve more accurate and stable results. The velocity shifting method is demonstrated as the force term incorporation method, among many, with accuracy and stability results. Kupershtokh scheme also makes it possible to achieve large density ratio (up to 104) and to reproduce the coexistence curve with high accuracy. Significant reduction of the spurious currents at vapor-liquid interface is another observation. High-density ratio and spurious current reduction resulted from the Redlich-Kwong-Soave and Peng-Robinson EOSs, in higher accordance with the Maxwell construction results.

  3. Quantum stochastic calculus associated with quadratic quantum noises

    DOE Office of Scientific and Technical Information (OSTI.GOV)

    Ji, Un Cig, E-mail: uncigji@chungbuk.ac.kr; Sinha, Kalyan B., E-mail: kbs-jaya@yahoo.co.in

    2016-02-15

    We first study a class of fundamental quantum stochastic processes induced by the generators of a six dimensional non-solvable Lie †-algebra consisting of all linear combinations of the generalized Gross Laplacian and its adjoint, annihilation operator, creation operator, conservation, and time, and then we study the quantum stochastic integrals associated with the class of fundamental quantum stochastic processes, and the quantum Itô formula is revisited. The existence and uniqueness of solution of a quantum stochastic differential equation is proved. The unitarity conditions of solutions of quantum stochastic differential equations associated with the fundamental processes are examined. The quantum stochastic calculusmore » extends the Hudson-Parthasarathy quantum stochastic calculus.« less

  4. Demonstration of Johnson noise thermometry with all-superconducting quantum voltage noise source

    DOE Office of Scientific and Technical Information (OSTI.GOV)

    Yamada, Takahiro, E-mail: yamada-takahiro@aist.go.jp; Urano, Chiharu; Maezawa, Masaaki

    We present a Johnson noise thermometry (JNT) system based on an integrated quantum voltage noise source (IQVNS) that has been fully implemented using superconducting circuit technology. To enable precise measurement of Boltzmann's constant, an IQVNS chip was designed to produce intrinsically calculable pseudo-white noise to calibrate the JNT system. On-chip real-time generation of pseudo-random codes via simple circuits produced pseudo-voltage noise with a harmonic tone interval of less than 1 Hz, which was one order of magnitude finer than the harmonic tone interval of conventional quantum voltage noise sources. We estimated a value for Boltzmann's constant experimentally by performing JNT measurementsmore » at the temperature of the triple point of water using the IQVNS chip.« less

  5. Applications of the Lattice Boltzmann Method to Complex and Turbulent Flows

    NASA Technical Reports Server (NTRS)

    Luo, Li-Shi; Qi, Dewei; Wang, Lian-Ping; Bushnell, Dennis M. (Technical Monitor)

    2002-01-01

    We briefly review the method of the lattice Boltzmann equation (LBE). We show the three-dimensional LBE simulation results for a non-spherical particle in Couette flow and 16 particles in sedimentation in fluid. We compare the LBE simulation of the three-dimensional homogeneous isotropic turbulence flow in a periodic cubic box of the size 1283 with the pseudo-spectral simulation, and find that the two results agree well with each other but the LBE method is more dissipative than the pseudo-spectral method in small scales, as expected.

  6. Beyond the Schr{umlt o}dinger Equation: Quantum Motion with Traversal Time Control

    DOE Office of Scientific and Technical Information (OSTI.GOV)

    Sokolovski, D.

    1997-12-01

    We study a quantum particle, for which the duration {tau} it spends in some region of space is controlled by a meter, e.g., a Larmor clock. The particle is described by a wave function {Psi}(x,t{vert_bar}{tau}) , with {vert_bar}{Psi}(x,t{vert_bar}{tau}){vert_bar}{sup 2} giving the distribution of the meter{close_quote}s readings at location x . The wave function satisfies the {open_quotes}clocked{close_quotes} Schr{umlt o}dinger equation, which we solve numerically for the cases of bound motion and wave packet scattering. The method is shown to be a natural extension of the conventional quantum mechanics. {copyright} {ital 1997} {ital The American Physical Society}

  7. Quantum gravitational corrections from the Wheeler–DeWitt equation for scalar–tensor theories

    NASA Astrophysics Data System (ADS)

    Steinwachs, Christian F.; van der Wild, Matthijs L.

    2018-07-01

    We perform the canonical quantization of a general scalar–tensor theory and derive the first quantum gravitational corrections following from a semiclassical expansion of the Wheeler–DeWitt equation. The non-minimal coupling of the scalar field to gravity induces a derivative coupling between the scalar field and the gravitational degrees of freedom, which prevents a direct application of the expansion scheme. We address this technical difficulty by transforming the theory from the Jordan frame to the Einstein frame. We find that a large non-minimal coupling can have strong effects on the quantum gravitational correction terms. We briefly discuss these effects in the context of the specific model of Higgs inflation.

  8. 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.

  9. Neutrino quantum kinetic equations: The collision term

    DOE PAGES

    Blaschke, Daniel N.; Cirigliano, Vincenzo

    2016-08-01

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

  10. Pure Gaussian state generation via dissipation: a quantum stochastic differential equation approach.

    PubMed

    Yamamoto, Naoki

    2012-11-28

    Recently, the complete characterization of a general Gaussian dissipative system having a unique pure steady state was obtained. This result provides a clear guideline for engineering an environment such that the dissipative system has a desired pure steady state such as a cluster state. In this paper, we describe the system in terms of a quantum stochastic differential equation (QSDE) so that the environment channels can be explicitly dealt with. Then, a physical meaning of that characterization, which cannot be seen without the QSDE representation, is clarified; more specifically, the nullifier dynamics of any Gaussian system generating a unique pure steady state is passive. In addition, again based on the QSDE framework, we provide a general and practical method to implement a desired dissipative Gaussian system, which has a structure of quantum state transfer.

  11. Lattice Boltzmann model capable of mesoscopic vorticity computation

    NASA Astrophysics Data System (ADS)

    Peng, Cheng; Guo, Zhaoli; Wang, Lian-Ping

    2017-11-01

    It is well known that standard lattice Boltzmann (LB) models allow the strain-rate components to be computed mesoscopically (i.e., through the local particle distributions) and as such possess a second-order accuracy in strain rate. This is one of the appealing features of the lattice Boltzmann method (LBM) which is of only second-order accuracy in hydrodynamic velocity itself. However, no known LB model can provide the same quality for vorticity and pressure gradients. In this paper, we design a multiple-relaxation time LB model on a three-dimensional 27-discrete-velocity (D3Q27) lattice. A detailed Chapman-Enskog analysis is presented to illustrate all the necessary constraints in reproducing the isothermal Navier-Stokes equations. The remaining degrees of freedom are carefully analyzed to derive a model that accommodates mesoscopic computation of all the velocity and pressure gradients from the nonequilibrium moments. This way of vorticity calculation naturally ensures a second-order accuracy, which is also proven through an asymptotic analysis. We thus show, with enough degrees of freedom and appropriate modifications, the mesoscopic vorticity computation can be achieved in LBM. The resulting model is then validated in simulations of a three-dimensional decaying Taylor-Green flow, a lid-driven cavity flow, and a uniform flow passing a fixed sphere. Furthermore, it is shown that the mesoscopic vorticity computation can be realized even with single relaxation parameter.

  12. Towards Quantum Cybernetics:. Optimal Feedback Control in Quantum Bio Informatics

    NASA Astrophysics Data System (ADS)

    Belavkin, V. P.

    2009-02-01

    A brief account of the quantum information dynamics and dynamical programming methods for the purpose of optimal control in quantum cybernetics with convex constraints and cońcave cost and bequest functions of the quantum state is given. Consideration is given to both open loop and feedback control schemes corresponding respectively to deterministic and stochastic semi-Markov dynamics of stable or unstable systems. For the quantum feedback control scheme with continuous observations we exploit the separation theorem of filtering and control aspects for quantum stochastic micro-dynamics of the total system. This allows to start with the Belavkin quantum filtering equation and derive the generalized Hamilton-Jacobi-Bellman equation using standard arguments of classical control theory. This is equivalent to a Hamilton-Jacobi equation with an extra linear dissipative term if the control is restricted to only Hamiltonian terms in the filtering equation. A controlled qubit is considered as an example throughout the development of the formalism. Finally, we discuss optimum observation strategies to obtain a pure quantum qubit state from a mixed one.

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

    DOE Office of Scientific and Technical Information (OSTI.GOV)

    Cruz, Hans, E-mail: hans@ciencias.unam.mx; Schuch, Dieter; Castaños, Octavio, E-mail: ocasta@nucleares.unam.mx

    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.

  14. Temperature based Restricted Boltzmann Machines

    NASA Astrophysics Data System (ADS)

    Li, Guoqi; Deng, Lei; Xu, Yi; Wen, Changyun; Wang, Wei; Pei, Jing; Shi, Luping

    2016-01-01

    Restricted Boltzmann machines (RBMs), which apply graphical models to learning probability distribution over a set of inputs, have attracted much attention recently since being proposed as building blocks of multi-layer learning systems called deep belief networks (DBNs). Note that temperature is a key factor of the Boltzmann distribution that RBMs originate from. However, none of existing schemes have considered the impact of temperature in the graphical model of DBNs. In this work, we propose temperature based restricted Boltzmann machines (TRBMs) which reveals that temperature is an essential parameter controlling the selectivity of the firing neurons in the hidden layers. We theoretically prove that the effect of temperature can be adjusted by setting the parameter of the sharpness of the logistic function in the proposed TRBMs. The performance of RBMs can be improved by adjusting the temperature parameter of TRBMs. This work provides a comprehensive insights into the deep belief networks and deep learning architectures from a physical point of view.

  15. AFMPB: An adaptive fast multipole Poisson-Boltzmann solver for calculating electrostatics in biomolecular systems

    NASA Astrophysics Data System (ADS)

    Lu, Benzhuo; Cheng, Xiaolin; Huang, Jingfang; McCammon, J. Andrew

    2010-06-01

    A Fortran program package is introduced for rapid evaluation of the electrostatic potentials and forces in biomolecular systems modeled by the linearized Poisson-Boltzmann equation. The numerical solver utilizes a well-conditioned boundary integral equation (BIE) formulation, a node-patch discretization scheme, a Krylov subspace iterative solver package with reverse communication protocols, and an adaptive new version of fast multipole method in which the exponential expansions are used to diagonalize the multipole-to-local translations. The program and its full description, as well as several closely related libraries and utility tools are available at http://lsec.cc.ac.cn/~lubz/afmpb.html and a mirror site at http://mccammon.ucsd.edu/. This paper is a brief summary of the program: the algorithms, the implementation and the usage. Program summaryProgram title: AFMPB: Adaptive fast multipole Poisson-Boltzmann solver Catalogue identifier: AEGB_v1_0 Program summary URL:http://cpc.cs.qub.ac.uk/summaries/AEGB_v1_0.html Program obtainable from: CPC Program Library, Queen's University, Belfast, N. Ireland Licensing provisions: GPL 2.0 No. of lines in distributed program, including test data, etc.: 453 649 No. of bytes in distributed program, including test data, etc.: 8 764 754 Distribution format: tar.gz Programming language: Fortran Computer: Any Operating system: Any RAM: Depends on the size of the discretized biomolecular system Classification: 3 External routines: Pre- and post-processing tools are required for generating the boundary elements and for visualization. Users can use MSMS ( http://www.scripps.edu/~sanner/html/msms_home.html) for pre-processing, and VMD ( http://www.ks.uiuc.edu/Research/vmd/) for visualization. Sub-programs included: An iterative Krylov subspace solvers package from SPARSKIT by Yousef Saad ( http://www-users.cs.umn.edu/~saad/software/SPARSKIT/sparskit.html), and the fast multipole methods subroutines from FMMSuite ( http

  16. Simulating anomalous transport and multiphase segregation in porous media with the Lattice Boltzmann Method

    NASA Astrophysics Data System (ADS)

    Matin, Rastin; Hernandez, Anier; Misztal, Marek; Mathiesen, Joachim

    2015-04-01

    Many hydrodynamic phenomena ranging from flows at micron scale in porous media, large Reynolds numbers flows, non-Newtonian and multiphase flows have been simulated on computers using the lattice Boltzmann (LB) method. By solving the Lattice Boltzmann Equation on unstructured meshes in three dimensions, we have developed methods to efficiently model the fluid flow in real rock samples. We use this model to study the spatio-temporal statistics of the velocity field inside three-dimensional real geometries and investigate its relation to the, in general, anomalous transport of passive tracers for a wide range of Peclet and Reynolds numbers. We extend this model by free-energy based method, which allows us to simulate binary systems with large-density ratios in a thermodynamically consistent way and track the interface explicitly. In this presentation we will present our recent results on both anomalous transport and multiphase segregation.

  17. Corner-transport-upwind lattice Boltzmann model for bubble cavitation

    NASA Astrophysics Data System (ADS)

    Sofonea, V.; Biciuşcǎ, T.; Busuioc, S.; Ambruş, Victor E.; Gonnella, G.; Lamura, A.

    2018-02-01

    Aiming to study the bubble cavitation problem in quiescent and sheared liquids, a third-order isothermal lattice Boltzmann model that describes a two-dimensional (2D) fluid obeying the van der Waals equation of state, is introduced. The evolution equations for the distribution functions in this off-lattice model with 16 velocities are solved using the corner-transport-upwind (CTU) numerical scheme on large square lattices (up to 6144 ×6144 nodes). The numerical viscosity and the regularization of the model are discussed for first- and second-order CTU schemes finding that the latter choice allows to obtain a very accurate phase diagram of a nonideal fluid. In a quiescent liquid, the present model allows us to recover the solution of the 2D Rayleigh-Plesset equation for a growing vapor bubble. In a sheared liquid, we investigated the evolution of the total bubble area, the bubble deformation, and the bubble tilt angle, for various values of the shear rate. A linear relation between the dimensionless deformation coefficient D and the capillary number Ca is found at small Ca but with a different factor than in equilibrium liquids. A nonlinear regime is observed for Ca≳0.2 .

  18. Beyond Poisson-Boltzmann: Fluctuation effects and correlation functions

    NASA Astrophysics Data System (ADS)

    Netz, R. R.; Orland, H.

    2000-02-01

    We formulate the exact non-linear field theory for a fluctuating counter-ion distribution in the presence of a fixed, arbitrary charge distribution. The Poisson-Boltzmann equation is obtained as the saddle-point of the field-theoretic action, and the effects of counter-ion fluctuations are included by a loop-wise expansion around this saddle point. The Poisson equation is obeyed at each order in this loop expansion. We explicitly give the expansion of the Gibbs potential up to two loops. We then apply our field-theoretic formalism to the case of a single impenetrable wall with counter ions only (in the absence of salt ions). We obtain the fluctuation corrections to the electrostatic potential and the counter-ion density to one-loop order without further approximations. The relative importance of fluctuation corrections is controlled by a single parameter, which is proportional to the cube of the counter-ion valency and to the surface charge density. The effective interactions and correlation functions between charged particles close to the charged wall are obtained on the one-loop level.

  19. 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).

  20. An algorithmic approach to solving polynomial equations associated with quantum circuits

    NASA Astrophysics Data System (ADS)

    Gerdt, V. P.; Zinin, M. V.

    2009-12-01

    In this paper we present two algorithms for reducing systems of multivariate polynomial equations over the finite field F 2 to the canonical triangular form called lexicographical Gröbner basis. This triangular form is the most appropriate for finding solutions of the system. On the other hand, the system of polynomials over F 2 whose variables also take values in F 2 (Boolean polynomials) completely describes the unitary matrix generated by a quantum circuit. In particular, the matrix itself can be computed by counting the number of solutions (roots) of the associated polynomial system. Thereby, efficient construction of the lexicographical Gröbner bases over F 2 associated with quantum circuits gives a method for computing their circuit matrices that is alternative to the direct numerical method based on linear algebra. We compare our implementation of both algorithms with some other software packages available for computing Gröbner bases over F 2.

  1. 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.

  2. 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.

  3. Kadomtsev−Petviashvili equation for a flow of highly nonisothermal collisionless plasma

    DOE Office of Scientific and Technical Information (OSTI.GOV)

    Movsesyants, Yu. B., E-mail: yumovsesyants@gmail.com; Rukhadze, A. A., E-mail: rukh@fpl.gpi.ru; Tyuryukanov, P. M.

    2016-01-15

    It is shown that the equations of two-fluid electrodynamics for a cold ions flow and Boltzmann electrons in the vicinity of the ion-sound point can be reduced to the Kadomtsev−Petviashvili equation. Examples of two-dimensional equilibria with pole singularities obtained by exactly solving the equations are presented. An exact self-similar solution describing a two-dimensional transonic flow and having no pole singularities is found.

  4. Kadomtsev-Petviashvili equation for a flow of highly nonisothermal collisionless plasma

    NASA Astrophysics Data System (ADS)

    Movsesyants, Yu. B.; Rukhadze, A. A.; Tyuryukanov, P. M.

    2016-01-01

    It is shown that the equations of two-fluid electrodynamics for a cold ions flow and Boltzmann electrons in the vicinity of the ion-sound point can be reduced to the Kadomtsev-Petviashvili equation. Examples of two-dimensional equilibria with pole singularities obtained by exactly solving the equations are presented. An exact self-similar solution describing a two-dimensional transonic flow and having no pole singularities is found.

  5. Rapid scatter estimation for CBCT using the Boltzmann transport equation

    NASA Astrophysics Data System (ADS)

    Sun, Mingshan; Maslowski, Alex; Davis, Ian; Wareing, Todd; Failla, Gregory; Star-Lack, Josh

    2014-03-01

    Scatter in cone-beam computed tomography (CBCT) is a significant problem that degrades image contrast, uniformity and CT number accuracy. One means of estimating and correcting for detected scatter is through an iterative deconvolution process known as scatter kernel superposition (SKS). While the SKS approach is efficient, clinically significant errors on the order 2-4% (20-40 HU) still remain. We have previously shown that the kernel method can be improved by perturbing the kernel parameters based on reference data provided by limited Monte Carlo simulations of a first-pass reconstruction. In this work, we replace the Monte Carlo modeling with a deterministic Boltzmann solver (AcurosCTS) to generate the reference scatter data in a dramatically reduced time. In addition, the algorithm is improved so that instead of adjusting kernel parameters, we directly perturb the SKS scatter estimates. Studies were conducted on simulated data and on a large pelvis phantom scanned on a tabletop system. The new method reduced average reconstruction errors (relative to a reference scan) from 2.5% to 1.8%, and significantly improved visualization of low contrast objects. In total, 24 projections were simulated with an AcurosCTS execution time of 22 sec/projection using an 8-core computer. We have ported AcurosCTS to the GPU, and current run-times are approximately 4 sec/projection using two GPU's running in parallel.

  6. Multicomponent lattice Boltzmann model from continuum kinetic theory.

    PubMed

    Shan, Xiaowen

    2010-04-01

    We derive from the continuum kinetic theory a multicomponent lattice Boltzmann model with intermolecular interaction. The resulting model is found to be consistent with the model previously derived from a lattice-gas cellular automaton [X. Shan and H. Chen, Phys. Rev. E 47, 1815 (1993)] but applies in a much broader domain. A number of important insights are gained from the kinetic theory perspective. First, it is shown that even in the isothermal case, the energy equipartition principle dictates the form of the equilibrium distribution function. Second, thermal diffusion is shown to exist and the corresponding diffusivities are given in terms of macroscopic parameters. Third, the ordinary diffusion is shown to satisfy the Maxwell-Stefan equation at the ideal-gas limit.

  7. Lattice Boltzmann simulations of liquid crystal particulate flow in a channel with finite anchoring boundary conditions

    NASA Astrophysics Data System (ADS)

    Zhang, Rui; Roberts, Tyler; de Pablo, Juan; dePablo Team

    2014-11-01

    Liquid crystals (LC) posses anisotropic viscoelastic properties, and, as such, LC flow can be incredibly complicated. Here we employ a hybrid lattice Boltzmann method (pioneered by Deniston, Yeomans and Cates) to systematically study the hydrodynamics of nematic liquid crystals (LCs) with and without solid particles. This method evolves the velocity field through lattice Boltzmann and the LC-order parameter via a finite-difference solver of the Beris-Edwards equation. The evolution equation of the boundary points with finite anchoring is obtained through Poisson bracket formulation. Our method has been validated by matching the Ericksen-Leslie theory. We demonstrate two applications in the flow alignment regime. We first investigate a hybrid channel flow in which the top and bottom walls have different anchoring directions. By measuring the apparent shear viscosity in terms of Couette flow, we achieve a viscosity inhomogeneous system which may be applicable to nano particle processing. In the other example, we introduce a homeotropic spherical particle to the channel, and focus on the deformations of the defect ring due to anchorings and flow. The results are then compared to the molecular dynamics simulations of a colloid particle in an LC modeled by a Gay-Berne potential.

  8. New variational principles for locating periodic orbits of differential equations.

    PubMed

    Boghosian, Bruce M; Fazendeiro, Luis M; Lätt, Jonas; Tang, Hui; Coveney, Peter V

    2011-06-13

    We present new methods for the determination of periodic orbits of general dynamical systems. Iterative algorithms for finding solutions by these methods, for both the exact continuum case, and for approximate discrete representations suitable for numerical implementation, are discussed. Finally, we describe our approach to the computation of unstable periodic orbits of the driven Navier-Stokes equations, simulated using the lattice Boltzmann equation.

  9. An improved lattice Boltzmann scheme for multiphase fluid with multi-range interactions

    NASA Astrophysics Data System (ADS)

    Maquignon, Nicolas; Duchateau, Julien; Roussel, Gilles; Rousselle, François; Renaud, Christophe

    2014-10-01

    Modeling of fluids with liquid to gas phase transition has become important for understanding many environmental or industrial processes. Such simulations need new techniques, because traditional solvers are often limited. The Lattice Boltzmann Model (LBM) allows simulate complex fluids, because its mesoscopic nature gives possibility to incorporate additional physics in comparison to usual methods. In this work, an improved lattice Boltzmann model for phase transition flow will be introduced. First, the state of art for Shan & Chen [1] [2] (SC) type of LBM will be reminded. Then, link to real thermodynamics will be established with Maxwell equal areas construction. Convergence to isothermal liquid vapor equilibrium will be shown and discussed. Inclusion of an equation of state for real fluid and better incorporation of force term is presented [4] [5]. Multi-range interactions have been used for SC model [8], but it hasn't been yet applied to real fluid with non-ideal equation of state. In this work, we evaluate this model when it is applied to real liquid-vapor equilibrium. We show that important differences are found for evaluation of gas density. In order to recover thermodynamic consistency, we use a new scheme for calculation of force term, which is a combination of multi range model and numerical weighting used by Gong & Cheng [6] [7]. We show the superiority of our new model by studying convergence to equilibrium values over a large temperature range. We prove that spurious velocities remaining at equilibrium are decreased.

  10. An improved lattice Boltzmann scheme for multiphase fluid with multi-range interactions

    DOE Office of Scientific and Technical Information (OSTI.GOV)

    Maquignon, Nicolas; Duchateau, Julien; Roussel, Gilles

    2014-10-06

    Modeling of fluids with liquid to gas phase transition has become important for understanding many environmental or industrial processes. Such simulations need new techniques, because traditional solvers are often limited. The Lattice Boltzmann Model (LBM) allows simulate complex fluids, because its mesoscopic nature gives possibility to incorporate additional physics in comparison to usual methods. In this work, an improved lattice Boltzmann model for phase transition flow will be introduced. First, the state of art for Shan and Chen (SC) type of LBM will be reminded. Then, link to real thermodynamics will be established with Maxwell equal areas construction. Convergence tomore » isothermal liquid vapor equilibrium will be shown and discussed. Inclusion of an equation of state for real fluid and better incorporation of force term is presented. Multi-range interactions have been used for SC model, but it hasn't been yet applied to real fluid with non-ideal equation of state. In this work, we evaluate this model when it is applied to real liquid-vapor equilibrium. We show that important differences are found for evaluation of gas density. In order to recover thermodynamic consistency, we use a new scheme for calculation of force term, which is a combination of multi range model and numerical weighting used by Gong and Cheng. We show the superiority of our new model by studying convergence to equilibrium values over a large temperature range. We prove that spurious velocities remaining at equilibrium are decreased.« less

  11. Generalized lattice Boltzmann equation with forcing term for computation of wall-bounded turbulent flows.

    PubMed

    Premnath, Kannan N; Pattison, Martin J; Banerjee, Sanjoy

    2009-02-01

    In this paper, we present a framework based on the generalized lattice Boltzmann equation (GLBE) using multiple relaxation times with forcing term for eddy capturing simulation of wall-bounded turbulent flows. Due to its flexibility in using disparate relaxation times, the GLBE is well suited to maintaining numerical stability on coarser grids and in obtaining improved solution fidelity of near-wall turbulent fluctuations. The subgrid scale (SGS) turbulence effects are represented by the standard Smagorinsky eddy viscosity model, which is modified by using the van Driest wall-damping function to account for reduction of turbulent length scales near walls. In order to be able to simulate a wider class of problems, we introduce forcing terms, which can represent the effects of general nonuniform forms of forces, in the natural moment space of the GLBE. Expressions for the strain rate tensor used in the SGS model are derived in terms of the nonequilibrium moments of the GLBE to include such forcing terms, which comprise a generalization of those presented in a recent work [Yu, Comput. Fluids 35, 957 (2006)]. Variable resolutions are introduced into this extended GLBE framework through a conservative multiblock approach. The approach, whose optimized implementation is also discussed, is assessed for two canonical flow problems bounded by walls, viz., fully developed turbulent channel flow at a shear or friction Reynolds number (Re) of 183.6 based on the channel half-width and three-dimensional (3D) shear-driven flows in a cubical cavity at a Re of 12 000 based on the side length of the cavity. Comparisons of detailed computed near-wall turbulent flow structure, given in terms of various turbulence statistics, with available data, including those from direct numerical simulations (DNS) and experiments showed good agreement. The GLBE approach also exhibited markedly better stability characteristics and avoided spurious near-wall turbulent fluctuations on coarser grids

  12. 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.

  13. Thermodynamic aspect in using modified Boltzmann model as an acoustic probe for URu2Si2

    NASA Astrophysics Data System (ADS)

    Kwang-Hua, Chu Rainer

    2018-05-01

    The approximate system of equations describing ultrasonic attenuation propagating in many electrons of the heavy-fermion materials URu2Si2 under high magnetic fields were firstly derived and then calculated based on the modified Boltzmann model considering the microscopic contributions due to electronic fluids. A system of nonlinear partial differential coupled with integral equations were linearized firstly and approximately solved considering the perturbed thermodynamic equilibrium states. Our numerical data were compared with previous measurements using non-dimensional or normalized physical values. The rather good fit of our numerical calculations with experimental measurements confirms our present approach.

  14. Acidity in DMSO from the embedded cluster integral equation quantum solvation model.

    PubMed

    Heil, Jochen; Tomazic, Daniel; Egbers, Simon; Kast, Stefan M

    2014-04-01

    The embedded cluster reference interaction site model (EC-RISM) is applied to the prediction of acidity constants of organic molecules in dimethyl sulfoxide (DMSO) solution. EC-RISM is based on a self-consistent treatment of the solute's electronic structure and the solvent's structure by coupling quantum-chemical calculations with three-dimensional (3D) RISM integral equation theory. We compare available DMSO force fields with reference calculations obtained using the polarizable continuum model (PCM). The results are evaluated statistically using two different approaches to eliminating the proton contribution: a linear regression model and an analysis of pK(a) shifts for compound pairs. Suitable levels of theory for the integral equation methodology are benchmarked. The results are further analyzed and illustrated by visualizing solvent site distribution functions and comparing them with an aqueous environment.

  15. SU-G-TeP1-15: Toward a Novel GPU Accelerated Deterministic Solution to the Linear Boltzmann Transport Equation

    DOE Office of Scientific and Technical Information (OSTI.GOV)

    Yang, R; Fallone, B; Cross Cancer Institute, Edmonton, AB

    Purpose: To develop a Graphic Processor Unit (GPU) accelerated deterministic solution to the Linear Boltzmann Transport Equation (LBTE) for accurate dose calculations in radiotherapy (RT). A deterministic solution yields the potential for major speed improvements due to the sparse matrix-vector and vector-vector multiplications and would thus be of benefit to RT. Methods: In order to leverage the massively parallel architecture of GPUs, the first order LBTE was reformulated as a second order self-adjoint equation using the Least Squares Finite Element Method (LSFEM). This produces a symmetric positive-definite matrix which is efficiently solved using a parallelized conjugate gradient (CG) solver. Themore » LSFEM formalism is applied in space, discrete ordinates is applied in angle, and the Multigroup method is applied in energy. The final linear system of equations produced is tightly coupled in space and angle. Our code written in CUDA-C was benchmarked on an Nvidia GeForce TITAN-X GPU against an Intel i7-6700K CPU. A spatial mesh of 30,950 tetrahedral elements was used with an S4 angular approximation. Results: To avoid repeating a full computationally intensive finite element matrix assembly at each Multigroup energy, a novel mapping algorithm was developed which minimized the operations required at each energy. Additionally, a parallelized memory mapping for the kronecker product between the sparse spatial and angular matrices, including Dirichlet boundary conditions, was created. Atomicity is preserved by graph-coloring overlapping nodes into separate kernel launches. The one-time mapping calculations for matrix assembly, kronecker product, and boundary condition application took 452±1ms on GPU. Matrix assembly for 16 energy groups took 556±3s on CPU, and 358±2ms on GPU using the mappings developed. The CG solver took 93±1s on CPU, and 468±2ms on GPU. Conclusion: Three computationally intensive subroutines in deterministically solving the LBTE have been

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

    DOE Office of Scientific and Technical Information (OSTI.GOV)

    Matuttis, Hans-Georg; Wang, Xiaoxing

    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.

  17. Crystallographic Lattice Boltzmann Method

    PubMed Central

    Namburi, Manjusha; Krithivasan, Siddharth; Ansumali, Santosh

    2016-01-01

    Current approaches to Direct Numerical Simulation (DNS) are computationally quite expensive for most realistic scientific and engineering applications of Fluid Dynamics such as automobiles or atmospheric flows. The Lattice Boltzmann Method (LBM), with its simplified kinetic descriptions, has emerged as an important tool for simulating hydrodynamics. In a heterogeneous computing environment, it is often preferred due to its flexibility and better parallel scaling. However, direct simulation of realistic applications, without the use of turbulence models, remains a distant dream even with highly efficient methods such as LBM. In LBM, a fictitious lattice with suitable isotropy in the velocity space is considered to recover Navier-Stokes hydrodynamics in macroscopic limit. The same lattice is mapped onto a cartesian grid for spatial discretization of the kinetic equation. In this paper, we present an inverted argument of the LBM, by making spatial discretization as the central theme. We argue that the optimal spatial discretization for LBM is a Body Centered Cubic (BCC) arrangement of grid points. We illustrate an order-of-magnitude gain in efficiency for LBM and thus a significant progress towards feasibility of DNS for realistic flows. PMID:27251098

  18. Unsteady electroosmosis in a microchannel with Poisson-Boltzmann charge distribution.

    PubMed

    Chang, Chien C; Kuo, Chih-Yu; Wang, Chang-Yi

    2011-11-01

    The present study is concerned with unsteady electroosmotic flow (EOF) in a microchannel with the electric charge distribution described by the Poisson-Boltzmann (PB) equation. The nonlinear PB equation is solved by a systematic perturbation with respect to the parameter λ which measures the strength of the wall zeta potential relative to the thermal potential. In the small λ limits (λ<1), we recover the linearized PB equation - the Debye-Hückel approximation. The solutions obtained by using only three terms in the perturbation series are shown to be accurate with errors <1% for λ up to 2. The accurate solution to the PB equation is then used to solve the electrokinetic fluid transport equation for two types of unsteady flow: transient flow driven by a suddenly applied voltage and oscillatory flow driven by a time-harmonic voltage. The solution for the transient flow has important implications on EOF as an effective means for transporting electrolytes in microchannels with various electrokinetic widths. On the other hand, the solution for the oscillatory flow is shown to have important physical implications on EOF in mixing electrolytes in terms of the amplitude and phase of the resulting time-harmonic EOF rate, which depends on the applied frequency and the electrokinetic width of the microchannel as well as on the parameter λ. Copyright © 2011 WILEY-VCH Verlag GmbH & Co. KGaA, Weinheim.

  19. Schrödinger equation revisited

    PubMed Central

    Schleich, Wolfgang P.; Greenberger, Daniel M.; Kobe, Donald H.; Scully, Marlan O.

    2013-01-01

    The time-dependent Schrödinger equation is a cornerstone of quantum physics and governs all phenomena of the microscopic world. However, despite its importance, its origin is still not widely appreciated and properly understood. We obtain the Schrödinger equation from a mathematical identity by a slight generalization of the formulation of classical statistical mechanics based on the Hamilton–Jacobi equation. This approach brings out most clearly the fact that the linearity of quantum mechanics is intimately connected to the strong coupling between the amplitude and phase of a quantum wave. PMID:23509260

  20. Discrete Boltzmann Method with Maxwell-Type Boundary Condition for Slip Flow

    NASA Astrophysics Data System (ADS)

    Zhang, Yu-Dong; Xu, Ai-Guo; Zhang, Guang-Cai; Chen, Zhi-Hua

    2018-01-01

    The rarefied effect of gas flow in microchannel is significant and cannot be well described by traditional hydrodynamic models. It has been known that discrete Boltzmann model (DBM) has the potential to investigate flows in a relatively wider range of Knudsen number because of its intrinsic kinetic nature inherited from Boltzmann equation. It is crucial to have a proper kinetic boundary condition for DBM to capture the velocity slip and the flow characteristics in the Knudsen layer. In this paper, we present a DBM combined with Maxwell-type boundary condition model for slip flow. The tangential momentum accommodation coefficient is introduced to implement a gas-surface interaction model. Both the velocity slip and the Knudsen layer under various Knudsen numbers and accommodation coefficients can be well described. Two kinds of slip flows, including Couette flow and Poiseuille flow, are simulated to verify the model. To dynamically compare results from different models, the relation between the definition of Knudsen number in hard sphere model and that in BGK model is clarified. Support of National Natural Science Foundation of China under Grant Nos. 11475028, 11772064, and 11502117 Science Challenge Project under Grant Nos. JCKY2016212A501 and TZ2016002

  1. Mass and heat transfer between evaporation and condensation surfaces: Atomistic simulation and solution of Boltzmann kinetic equation.

    PubMed

    Zhakhovsky, Vasily V; Kryukov, Alexei P; Levashov, Vladimir Yu; Shishkova, Irina N; Anisimov, Sergey I

    2018-04-16

    Boundary conditions required for numerical solution of the Boltzmann kinetic equation (BKE) for mass/heat transfer between evaporation and condensation surfaces are analyzed by comparison of BKE results with molecular dynamics (MD) simulations. Lennard-Jones potential with parameters corresponding to solid argon is used to simulate evaporation from the hot side, nonequilibrium vapor flow with a Knudsen number of about 0.02, and condensation on the cold side of the condensed phase. The equilibrium density of vapor obtained in MD simulation of phase coexistence is used in BKE calculations for consistency of BKE results with MD data. The collision cross-section is also adjusted to provide a thermal flux in vapor identical to that in MD. Our MD simulations of evaporation toward a nonreflective absorbing boundary show that the velocity distribution function (VDF) of evaporated atoms has the nearly semi-Maxwellian shape because the binding energy of atoms evaporated from the interphase layer between bulk phase and vapor is much smaller than the cohesive energy in the condensed phase. Indeed, the calculated temperature and density profiles within the interphase layer indicate that the averaged kinetic energy of atoms remains near-constant with decreasing density almost until the interphase edge. Using consistent BKE and MD methods, the profiles of gas density, mass velocity, and temperatures together with VDFs in a gap of many mean free paths between the evaporation and condensation surfaces are obtained and compared. We demonstrate that the best fit of BKE results with MD simulations can be achieved with the evaporation and condensation coefficients both close to unity.

  2. Study of flow over object problems by a nodal discontinuous Galerkin-lattice Boltzmann method

    NASA Astrophysics Data System (ADS)

    Wu, Jie; Shen, Meng; Liu, Chen

    2018-04-01

    The flow over object problems are studied by a nodal discontinuous Galerkin-lattice Boltzmann method (NDG-LBM) in this work. Different from the standard lattice Boltzmann method, the current method applies the nodal discontinuous Galerkin method into the streaming process in LBM to solve the resultant pure convection equation, in which the spatial discretization is completed on unstructured grids and the low-storage explicit Runge-Kutta scheme is used for time marching. The present method then overcomes the disadvantage of standard LBM for depending on the uniform meshes. Moreover, the collision process in the LBM is completed by using the multiple-relaxation-time scheme. After the validation of the NDG-LBM by simulating the lid-driven cavity flow, the simulations of flows over a fixed circular cylinder, a stationary airfoil and rotating-stationary cylinders are performed. Good agreement of present results with previous results is achieved, which indicates that the current NDG-LBM is accurate and effective for flow over object problems.

  3. Essentially Entropic Lattice Boltzmann Model

    NASA Astrophysics Data System (ADS)

    Atif, Mohammad; Kolluru, Praveen Kumar; Thantanapally, Chakradhar; Ansumali, Santosh

    2017-12-01

    The entropic lattice Boltzmann model (ELBM), a discrete space-time kinetic theory for hydrodynamics, ensures nonlinear stability via the discrete time version of the second law of thermodynamics (the H theorem). Compliance with the H theorem is numerically enforced in this methodology and involves a search for the maximal discrete path length corresponding to the zero dissipation state by iteratively solving a nonlinear equation. We demonstrate that an exact solution for the path length can be obtained by assuming a natural criterion of negative entropy change, thereby reducing the problem to solving an inequality. This inequality is solved by creating a new framework for construction of Padé approximants via quadrature on appropriate convex function. This exact solution also resolves the issue of indeterminacy in case of nonexistence of the entropic involution step. Since our formulation is devoid of complex mathematical library functions, the computational cost is drastically reduced. To illustrate this, we have simulated a model setup of flow over the NACA-0012 airfoil at a Reynolds number of 2.88 ×106.

  4. Linear stochastic Schrödinger equations in terms of quantum Bernoulli noises

    NASA Astrophysics Data System (ADS)

    Chen, Jinshu; Wang, Caishi

    2017-05-01

    Quantum Bernoulli noises (QBN) are the family of annihilation and creation operators acting on Bernoulli functionals, which satisfy a canonical anti-commutation relation. In this paper, we study linear stochastic Schrödinger equations (LSSEs) associated with QBN in the space of square integrable complex-valued Bernoulli functionals. We first rigorously prove a formula concerning the number operator N on Bernoulli functionals. And then, by using this formula as well as Mora and Rebolledo's results on a general LSSE [C. M. Mora and R. Rebolledo, Infinite. Dimens. Anal. Quantum Probab. Relat. Top. 10, 237-259 (2007)], we obtain an easily checking condition for a LSSE associated with QBN to have a unique Nr-strong solution of mean square norm conservation for given r ≥0 . Finally, as an application of this condition, we examine a special class of LSSEs associated with QBN and some further results are proven.

  5. Development of an Innovative Algorithm for Aerodynamics-Structure Interaction Using Lattice Boltzmann Method

    NASA Technical Reports Server (NTRS)

    Mei, Ren-Wei; Shyy, Wei; Yu, Da-Zhi; Luo, Li-Shi; Rudy, David (Technical Monitor)

    2001-01-01

    The lattice Boltzmann equation (LBE) is a kinetic formulation which offers an alternative computational method capable of solving fluid dynamics for various systems. Major advantages of the method are owing to the fact that the solution for the particle distribution functions is explicit, easy to implement, and the algorithm is natural to parallelize. In this final report, we summarize the works accomplished in the past three years. Since most works have been published, the technical details can be found in the literature. Brief summary will be provided in this report. In this project, a second-order accurate treatment of boundary condition in the LBE method is developed for a curved boundary and tested successfully in various 2-D and 3-D configurations. To evaluate the aerodynamic force on a body in the context of LBE method, several force evaluation schemes have been investigated. A simple momentum exchange method is shown to give reliable and accurate values for the force on a body in both 2-D and 3-D cases. Various 3-D LBE models have been assessed in terms of efficiency, accuracy, and robustness. In general, accurate 3-D results can be obtained using LBE methods. The 3-D 19-bit model is found to be the best one among the 15-bit, 19-bit, and 27-bit LBE models. To achieve desired grid resolution and to accommodate the far field boundary conditions in aerodynamics computations, a multi-block LBE method is developed by dividing the flow field into various blocks each having constant lattice spacing. Substantial contribution to the LBE method is also made through the development of a new, generalized lattice Boltzmann equation constructed in the moment space in order to improve the computational stability, detailed theoretical analysis on the stability, dispersion, and dissipation characteristics of the LBE method, and computational studies of high Reynolds number flows with singular gradients. Finally, a finite difference-based lattice Boltzmann method is

  6. Extended lattice Boltzmann scheme for droplet combustion.

    PubMed

    Ashna, Mostafa; Rahimian, Mohammad Hassan; Fakhari, Abbas

    2017-05-01

    The available lattice Boltzmann (LB) models for combustion or phase change are focused on either single-phase flow combustion or two-phase flow with evaporation assuming a constant density for both liquid and gas phases. To pave the way towards simulation of spray combustion, we propose a two-phase LB method for modeling combustion of liquid fuel droplets. We develop an LB scheme to model phase change and combustion by taking into account the density variation in the gas phase and accounting for the chemical reaction based on the Cahn-Hilliard free-energy approach. Evaporation of liquid fuel is modeled by adding a source term, which is due to the divergence of the velocity field being nontrivial, in the continuity equation. The low-Mach-number approximation in the governing Navier-Stokes and energy equations is used to incorporate source terms due to heat release from chemical reactions, density variation, and nonluminous radiative heat loss. Additionally, the conservation equation for chemical species is formulated by including a source term due to chemical reaction. To validate the model, we consider the combustion of n-heptane and n-butanol droplets in stagnant air using overall single-step reactions. The diameter history and flame standoff ratio obtained from the proposed LB method are found to be in good agreement with available numerical and experimental data. The present LB scheme is believed to be a promising approach for modeling spray combustion.

  7. Lattice Boltzmann Methods for Fluid Structure Interaction

    DTIC Science & Technology

    2012-09-01

    MONTEREY, CALIFORNIA DISSERTATION LATTICE BOLTZMANN METHODS FOR FLUID STRUCTURE INTERACTION by Stuart R. Blair September 2012 Dissertation Supervisor...200 words) The use of lattice Boltzmann methods (LBM) for fluid flow and its coupling with finite element method (FEM) structural models for fluid... structure interaction (FSI) is investigated. A body of high performance LBM software that exploits graphic processing unit (GPU) and multiprocessor

  8. Square-integrable solutions to a family of nonlinear schrödinger equations from nonlinear quantum theory

    NASA Astrophysics Data System (ADS)

    Teismann, Holger

    2005-10-01

    We consider nonlinear Schrödinger equations which have been proposed as fundamental equations of nonlinear quantum theories. The equations are singular in that the wave function ψ appears in the denominator of rational expressions. To avoid the problem of zeros of ψ it is natural to make the ansatz ψ = e ν. This ansatz, however, conflicts with the—physically motivated—requirement that the solutions ψ be square integrable. We show that this conflict can be resolved by considering an unusual function space whose definition involves the derivative ∇ ν of ν. This function space turns out to be dense subset of L2 and the equations can be solved in the L2-sense (as desired) by first solving an evolutionary system for ∇ ν and then transforming back to ψ.

  9. Numerical investigation of nonlinear fluid-structure interaction dynamic behaviors under a general Immersed Boundary-Lattice Boltzmann-Finite Element method

    NASA Astrophysics Data System (ADS)

    Gong, Chun-Lin; Fang, Zhe; Chen, Gang

    A numerical approach based on the immersed boundary (IB), lattice Boltzmann and nonlinear finite element method (FEM) is proposed to simulate hydrodynamic interactions of very flexible objects. In the present simulation framework, the motion of fluid is obtained by solving the discrete lattice Boltzmann equations on Eulerian grid, the behaviors of flexible objects are calculated through nonlinear dynamic finite element method, and the interactive forces between them are implicitly obtained using velocity correction IB method which satisfies the no-slip conditions well at the boundary points. The efficiency and accuracy of the proposed Immersed Boundary-Lattice Boltzmann-Finite Element method is first validated by a fluid-structure interaction (F-SI) benchmark case, in which a flexible filament flaps behind a cylinder in channel flow, then the nonlinear vibration mechanism of the cylinder-filament system is investigated by altering the Reynolds number of flow and the material properties of filament. The interactions between two tandem and side-by-side identical objects in a uniform flow are also investigated, and the in-phase and out-of-phase flapping behaviors are captured by the proposed method.

  10. Hidden Statistics of Schroedinger Equation

    NASA Technical Reports Server (NTRS)

    Zak, Michail

    2011-01-01

    Work was carried out in determination of the mathematical origin of randomness in quantum mechanics and creating a hidden statistics of Schr dinger equation; i.e., to expose the transitional stochastic process as a "bridge" to the quantum world. The governing equations of hidden statistics would preserve such properties of quantum physics as superposition, entanglement, and direct-product decomposability while allowing one to measure its state variables using classical methods.

  11. Lattice Boltzmann formulation for conjugate heat transfer in heterogeneous media.

    PubMed

    Karani, Hamid; Huber, Christian

    2015-02-01

    In this paper, we propose an approach for studying conjugate heat transfer using the lattice Boltzmann method (LBM). The approach is based on reformulating the lattice Boltzmann equation for solving the conservative form of the energy equation. This leads to the appearance of a source term, which introduces the jump conditions at the interface between two phases or components with different thermal properties. The proposed source term formulation conserves conductive and advective heat flux simultaneously, which makes it suitable for modeling conjugate heat transfer in general multiphase or multicomponent systems. The simple implementation of the source term approach avoids any correction of distribution functions neighboring the interface and provides an algorithm that is independent from the topology of the interface. Moreover, our approach is independent of the choice of lattice discretization and can be easily applied to different advection-diffusion LBM solvers. The model is tested against several benchmark problems including steady-state convection-diffusion within two fluid layers with parallel and normal interfaces with respect to the flow direction, unsteady conduction in a three-layer stratified domain, and steady conduction in a two-layer annulus. The LBM results are in excellent agreement with analytical solution. Error analysis shows that our model is first-order accurate in space, but an extension to a second-order scheme is straightforward. We apply our LBM model to heat transfer in a two-component heterogeneous medium with a random microstructure. This example highlights that the method we propose is independent of the topology of interfaces between the different phases and, as such, is ideally suited for complex natural heterogeneous media. We further validate the present LBM formulation with a study of natural convection in a porous enclosure. The results confirm the reliability of the model in simulating complex coupled fluid and thermal dynamics

  12. Quantum integrability and functional equations

    NASA Astrophysics Data System (ADS)

    Volin, Dmytro

    2010-03-01

    In this thesis a general procedure to represent the integral Bethe Ansatz equations in the form of the Reimann-Hilbert problem is given. This allows us to study in simple way integrable spin chains in the thermodynamic limit. Based on the functional equations we give the procedure that allows finding the subleading orders in the solution of various integral equations solved to the leading order by the Wiener-Hopf technics. The integral equations are studied in the context of the AdS/CFT correspondence, where their solution allows verification of the integrability conjecture up to two loops of the strong coupling expansion. In the context of the two-dimensional sigma models we analyze the large-order behavior of the asymptotic perturbative expansion. Obtained experience with the functional representation of the integral equations allowed us also to solve explicitly the crossing equations that appear in the AdS/CFT spectral problem.

  13. Phase-field-based multiple-relaxation-time lattice Boltzmann model for incompressible multiphase flows.

    PubMed

    Liang, H; Shi, B C; Guo, Z L; Chai, Z H

    2014-05-01

    In this paper, a phase-field-based multiple-relaxation-time lattice Boltzmann (LB) model is proposed for incompressible multiphase flow systems. In this model, one distribution function is used to solve the Chan-Hilliard equation and the other is adopted to solve the Navier-Stokes equations. Unlike previous phase-field-based LB models, a proper source term is incorporated in the interfacial evolution equation such that the Chan-Hilliard equation can be derived exactly and also a pressure distribution is designed to recover the correct hydrodynamic equations. Furthermore, the pressure and velocity fields can be calculated explicitly. A series of numerical tests, including Zalesak's disk rotation, a single vortex, a deformation field, and a static droplet, have been performed to test the accuracy and stability of the present model. The results show that, compared with the previous models, the present model is more stable and achieves an overall improvement in the accuracy of the capturing interface. In addition, compared to the single-relaxation-time LB model, the present model can effectively reduce the spurious velocity and fluctuation of the kinetic energy. Finally, as an application, the Rayleigh-Taylor instability at high Reynolds numbers is investigated.

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

    DOE Office of Scientific and Technical Information (OSTI.GOV)

    Jiang, Haiyan; Lu, Tiao; Cai, Wei, E-mail: wcai@uncc.edu

    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 atmore » 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.« less

  15. Theory of the lattice Boltzmann Method: Dispersion, Dissipation, Isotropy, Galilean Invariance, and Stability

    NASA Technical Reports Server (NTRS)

    Lallemand, Pierre; Luo, Li-Shi

    2000-01-01

    The generalized hydrodynamics (the wave vector dependence of the transport coefficients) of a generalized lattice Boltzmann equation (LBE) is studied in detail. The generalized lattice Boltzmann equation is constructed in moment space rather than in discrete velocity space. The generalized hydrodynamics of the model is obtained by solving the dispersion equation of the linearized LBE either analytically by using perturbation technique or numerically. The proposed LBE model has a maximum number of adjustable parameters for the given set of discrete velocities. Generalized hydrodynamics characterizes dispersion, dissipation (hyper-viscosities), anisotropy, and lack of Galilean invariance of the model, and can be applied to select the values of the adjustable parameters which optimize the properties of the model. The proposed generalized hydrodynamic analysis also provides some insights into stability and proper initial conditions for LBE simulations. The stability properties of some 2D LBE models are analyzed and compared with each other in the parameter space of the mean streaming velocity and the viscous relaxation time. The procedure described in this work can be applied to analyze other LBE models. As examples, LBE models with various interpolation schemes are analyzed. Numerical results on shear flow with an initially discontinuous velocity profile (shock) with or without a constant streaming velocity are shown to demonstrate the dispersion effects in the LBE model; the results compare favorably with our theoretical analysis. We also show that whereas linear analysis of the LBE evolution operator is equivalent to Chapman-Enskog analysis in the long wave-length limit (wave vector k = 0), it can also provide results for large values of k. Such results are important for the stability and other hydrodynamic properties of the LBE method and cannot be obtained through Chapman-Enskog analysis.

  16. Adsorption of hard spheres via the non-uniform Percus-Yevick equation

    NASA Astrophysics Data System (ADS)

    Sokołowski, S.

    We study the adsorption of hard spheres on solids interacting according to potentials whose Boltzmann functions contain a δ-function. The nonuniform Percus-Yevick equation is solved by using the method introduced by Lado to study two dimensional fluids.

  17. Immersed boundary lattice Boltzmann model based on multiple relaxation times

    NASA Astrophysics Data System (ADS)

    Lu, Jianhua; Han, Haifeng; Shi, Baochang; Guo, Zhaoli

    2012-01-01

    As an alterative version of the lattice Boltzmann models, the multiple relaxation time (MRT) lattice Boltzmann model introduces much less numerical boundary slip than the single relaxation time (SRT) lattice Boltzmann model if some special relationship between the relaxation time parameters is chosen. On the other hand, most current versions of the immersed boundary lattice Boltzmann method, which was first introduced by Feng and improved by many other authors, suffer from numerical boundary slip as has been investigated by Le and Zhang. To reduce such a numerical boundary slip, an immerse boundary lattice Boltzmann model based on multiple relaxation times is proposed in this paper. A special formula is given between two relaxation time parameters in the model. A rigorous analysis and the numerical experiments carried out show that the numerical boundary slip reduces dramatically by using the present model compared to the single-relaxation-time-based model.

  18. Nonlinear response from transport theory and quantum field theory at finite temperature

    NASA Astrophysics Data System (ADS)

    Carrington, M. E.; Defu, Hou; Kobes, R.

    2001-07-01

    We study the nonlinear response in weakly coupled hot φ4 theory. We obtain an expression for a quadratic shear viscous response coefficient using two different formalisms: transport theory and response theory. The transport theory calculation is done by assuming a local equilibrium form for the distribution function and expanding in the gradient of the local four dimensional velocity field. By performing a Chapman-Enskog expansion on the Boltzmann equation we obtain a hierarchy of equations for the coefficients of the expanded distribution function. To do the response theory calculation we use Zubarev's techniques in nonequilibrium statistical mechanics to derive a generalized Kubo formula. Using this formula allows us to obtain the quadratic shear viscous response from the three-point retarded Green function of the viscous shear stress tensor. We use the closed time path formalism of real time finite temperature field theory to show that this three-point function can be calculated by writing it as an integral equation involving a four-point vertex. This four-point vertex can in turn be obtained from an integral equation which represents the resummation of an infinite series of ladder and extended-ladder diagrams. The connection between transport theory and response theory is made when we show that the integral equation for this four-point vertex has exactly the same form as the equation obtained from the Boltzmann equation for the coefficient of the quadratic term of the gradient expansion of the distribution function. We conclude that calculating the quadratic shear viscous response using transport theory and keeping terms that are quadratic in the gradient of the velocity field in the Chapman-Enskog expansion of the Boltzmann equation is equivalent to calculating the quadratic shear viscous response from response theory using the next-to-linear response Kubo formula, with a vertex given by an infinite resummation of ladder and extended-ladder diagrams.

  19. Excess Entropy Production in Quantum System: Quantum Master Equation Approach

    NASA Astrophysics Data System (ADS)

    Nakajima, Satoshi; Tokura, Yasuhiro

    2017-12-01

    For open systems described by the quantum master equation (QME), we investigate the excess entropy production under quasistatic operations between nonequilibrium steady states. The average entropy production is composed of the time integral of the instantaneous steady entropy production rate and the excess entropy production. We propose to define average entropy production rate using the average energy and particle currents, which are calculated by using the full counting statistics with QME. The excess entropy production is given by a line integral in the control parameter space and its integrand is called the Berry-Sinitsyn-Nemenman (BSN) vector. In the weakly nonequilibrium regime, we show that BSN vector is described by ln \\breve{ρ }_0 and ρ _0 where ρ _0 is the instantaneous steady state of the QME and \\breve{ρ }_0 is that of the QME which is given by reversing the sign of the Lamb shift term. If the system Hamiltonian is non-degenerate or the Lamb shift term is negligible, the excess entropy production approximately reduces to the difference between the von Neumann entropies of the system. Additionally, we point out that the expression of the entropy production obtained in the classical Markov jump process is different from our result and show that these are approximately equivalent only in the weakly nonequilibrium regime.

  20. Partition-free approach to open quantum systems in harmonic environments: An exact stochastic Liouville equation

    NASA Astrophysics Data System (ADS)

    McCaul, G. M. G.; Lorenz, C. D.; Kantorovich, L.

    2017-03-01

    We present a partition-free approach to the evolution of density matrices for open quantum systems coupled to a harmonic environment. The influence functional formalism combined with a two-time Hubbard-Stratonovich transformation allows us to derive a set of exact differential equations for the reduced density matrix of an open system, termed the extended stochastic Liouville-von Neumann equation. Our approach generalizes previous work based on Caldeira-Leggett models and a partitioned initial density matrix. This provides a simple, yet exact, closed-form description for the evolution of open systems from equilibriated initial conditions. The applicability of this model and the potential for numerical implementations are also discussed.

  1. Black holes as quantum gravity condensates

    NASA Astrophysics Data System (ADS)

    Oriti, Daniele; Pranzetti, Daniele; Sindoni, Lorenzo

    2018-03-01

    We model spherically symmetric black holes within the group field theory formalism for quantum gravity via generalized condensate states, involving sums over arbitrarily refined graphs (dual to three-dimensional triangulations). The construction relies heavily on both the combinatorial tools of random tensor models and the quantum geometric data of loop quantum gravity, both part of the group field theory formalism. Armed with the detailed microscopic structure, we compute the entropy associated with the black hole horizon, which turns out to be equivalently the Boltzmann entropy of its microscopic degrees of freedom and the entanglement entropy between the inside and outside regions. We recover the area law under very general conditions, as well as the Bekenstein-Hawking formula. The result is also shown to be generically independent of any specific value of the Immirzi parameter.

  2. Dirac Equation in (1 +1 )-Dimensional Curved Spacetime and the Multiphoton Quantum Rabi Model

    NASA Astrophysics Data System (ADS)

    Pedernales, J. S.; Beau, M.; Pittman, S. M.; Egusquiza, I. L.; Lamata, L.; Solano, E.; del Campo, A.

    2018-04-01

    We introduce an exact mapping between the Dirac equation in (1 +1 )-dimensional curved spacetime (DCS) and a multiphoton quantum Rabi model (QRM). A background of a (1 +1 )-dimensional black hole requires a QRM with one- and two-photon terms that can be implemented in a trapped ion for the quantum simulation of Dirac particles in curved spacetime. We illustrate our proposal with a numerical analysis of the free fall of a Dirac particle into a (1 +1 )-dimensional black hole, and find that the Zitterbewegung effect, measurable via the oscillatory trajectory of the Dirac particle, persists in the presence of gravity. From the duality between the squeezing term in the multiphoton QRM and the metric coupling in the DCS, we show that gravity generates squeezing of the Dirac particle wave function.

  3. A quantum extended Kalman filter

    NASA Astrophysics Data System (ADS)

    Emzir, Muhammad F.; Woolley, Matthew J.; Petersen, Ian R.

    2017-06-01

    In quantum physics, a stochastic master equation (SME) estimates the state (density operator) of a quantum system in the Schrödinger picture based on a record of measurements made on the system. In the Heisenberg picture, the SME is a quantum filter. For a linear quantum system subject to linear measurements and Gaussian noise, the dynamics may be described by quantum stochastic differential equations (QSDEs), also known as quantum Langevin equations, and the quantum filter reduces to a so-called quantum Kalman filter. In this article, we introduce a quantum extended Kalman filter (quantum EKF), which applies a commutative approximation and a time-varying linearization to systems of nonlinear QSDEs. We will show that there are conditions under which a filter similar to a classical EKF can be implemented for quantum systems. The boundedness of estimation errors and the filtering problem with ‘state-dependent’ covariances for process and measurement noises are also discussed. We demonstrate the effectiveness of the quantum EKF by applying it to systems that involve multiple modes, nonlinear Hamiltonians, and simultaneous jump-diffusive measurements.

  4. High order spectral difference lattice Boltzmann method for incompressible hydrodynamics

    NASA Astrophysics Data System (ADS)

    Li, Weidong

    2017-09-01

    This work presents a lattice Boltzmann equation (LBE) based high order spectral difference method for incompressible flows. In the present method, the spectral difference (SD) method is adopted to discretize the convection and collision term of the LBE to obtain high order (≥3) accuracy. Because the SD scheme represents the solution as cell local polynomials and the solution polynomials have good tensor-product property, the present spectral difference lattice Boltzmann method (SD-LBM) can be implemented on arbitrary unstructured quadrilateral meshes for effective and efficient treatment of complex geometries. Thanks to only first oder PDEs involved in the LBE, no special techniques, such as hybridizable discontinuous Galerkin method (HDG), local discontinuous Galerkin method (LDG) and so on, are needed to discrete diffusion term, and thus, it simplifies the algorithm and implementation of the high order spectral difference method for simulating viscous flows. The proposed SD-LBM is validated with four incompressible flow benchmarks in two-dimensions: (a) the Poiseuille flow driven by a constant body force; (b) the lid-driven cavity flow without singularity at the two top corners-Burggraf flow; and (c) the unsteady Taylor-Green vortex flow; (d) the Blasius boundary-layer flow past a flat plate. Computational results are compared with analytical solutions of these cases and convergence studies of these cases are also given. The designed accuracy of the proposed SD-LBM is clearly verified.

  5. Lattice Boltzmann Methods to Address Fundamental Boiling and Two-Phase Problems

    DOE Office of Scientific and Technical Information (OSTI.GOV)

    Uddin, Rizwan

    2012-01-01

    This report presents the progress made during the fourth (no cost extension) year of this three-year grant aimed at the development of a consistent Lattice Boltzmann formulation for boiling and two-phase flows. During the first year, a consistent LBM formulation for the simulation of a two-phase water-steam system was developed. Results of initial model validation in a range of thermo-dynamic conditions typical for Boiling Water Reactors (BWRs) were shown. Progress was made on several fronts during the second year. Most important of these included the simulation of the coalescence of two bubbles including the surface tension effects. Work during themore » third year focused on the development of a new lattice Boltzmann model, called the artificial interface lattice Boltzmann model (AILB model) for the 3 simulation of two-phase dynamics. The model is based on the principle of free energy minimization and invokes the Gibbs-Duhem equation in the formulation of non-ideal forcing function. This was reported in detail in the last progress report. Part of the efforts during the last (no-cost extension) year were focused on developing a parallel capability for the 2D as well as for the 3D codes developed in this project. This will be reported in the final report. Here we report the work carried out on testing the AILB model for conditions including the thermal effects. A simplified thermal LB model, based on the thermal energy distribution approach, was developed. The simplifications are made after neglecting the viscous heat dissipation and the work done by pressure in the original thermal energy distribution model. Details of the model are presented here, followed by a discussion of the boundary conditions, and then results for some two-phase thermal problems.« less

  6. Reduced Dirac equation and Lamb shift as off-mass-shell effect in quantum electrodynamics

    NASA Astrophysics Data System (ADS)

    Ni, Guang-Jiong; Xu, Jian-Jun; Lou, Sen-Yue

    2011-02-01

    Based on the accurate experimental data of energy-level differences in hydrogen-like atoms, especially the 1S—2S transitions of hydrogen and deuterium, the necessity of introducing a reduced Dirac equation with reduced mass as the substitution of original electron mass is stressed. Based on new cognition about the essence of special relativity, we provide a reasonable argument for the reduced Dirac equation to have two symmetries, the invariance under the (newly defined) space-time inversion and that under the pure space inversion, in a noninertial frame. By using the reduced Dirac equation and within the framework of quantum electrodynamics in covariant form, the Lamb shift can be evaluated (at one-loop level) as the radiative correction on a bound electron staying in an off-mass-shell state—-a new approach eliminating the infrared divergence. Hence the whole calculation, though with limited accuracy, is simplified, getting rid of all divergences and free of ambiguity.

  7. Hydrodynamic equations for electrons in graphene obtained from the maximum entropy principle

    DOE Office of Scientific and Technical Information (OSTI.GOV)

    Barletti, Luigi, E-mail: luigi.barletti@unifi.it

    2014-08-15

    The maximum entropy principle is applied to the formal derivation of isothermal, Euler-like equations for semiclassical fermions (electrons and holes) in graphene. After proving general mathematical properties of the equations so obtained, their asymptotic form corresponding to significant physical regimes is investigated. In particular, the diffusive regime, the Maxwell-Boltzmann regime (high temperature), the collimation regime and the degenerate gas limit (vanishing temperature) are considered.

  8. Efficiency and its bounds for a quantum Einstein engine at maximum power.

    PubMed

    Yan, H; Guo, Hao

    2012-11-01

    We study a quantum thermal engine model for which the heat transfer law is determined by Einstein's theory of radiation. The working substance of the quantum engine is assumed to be a two-level quantum system of which the constituent particles obey Maxwell-Boltzmann (MB), Fermi-Dirac (FD), or Bose-Einstein (BE) distributions, respectively, at equilibrium. The thermal efficiency and its bounds at maximum power of these models are derived and discussed in the long and short thermal contact time limits. The similarity and difference between these models are discussed. We also compare the efficiency bounds of this quantum thermal engine to those of its classical counterpart.

  9. Free-energy-based lattice Boltzmann model for the simulation of multiphase flows with density contrast.

    PubMed

    Shao, J Y; Shu, C; Huang, H B; Chew, Y T

    2014-03-01

    A free-energy-based phase-field lattice Boltzmann method is proposed in this work to simulate multiphase flows with density contrast. The present method is to improve the Zheng-Shu-Chew (ZSC) model [Zheng, Shu, and Chew, J. Comput. Phys. 218, 353 (2006)] for correct consideration of density contrast in the momentum equation. The original ZSC model uses the particle distribution function in the lattice Boltzmann equation (LBE) for the mean density and momentum, which cannot properly consider the effect of local density variation in the momentum equation. To correctly consider it, the particle distribution function in the LBE must be for the local density and momentum. However, when the LBE of such distribution function is solved, it will encounter a severe numerical instability. To overcome this difficulty, a transformation, which is similar to the one used in the Lee-Lin (LL) model [Lee and Lin, J. Comput. Phys. 206, 16 (2005)] is introduced in this work to change the particle distribution function for the local density and momentum into that for the mean density and momentum. As a result, the present model still uses the particle distribution function for the mean density and momentum, and in the meantime, considers the effect of local density variation in the LBE as a forcing term. Numerical examples demonstrate that both the present model and the LL model can correctly simulate multiphase flows with density contrast, and the present model has an obvious improvement over the ZSC model in terms of solution accuracy. In terms of computational time, the present model is less efficient than the ZSC model, but is much more efficient than the LL model.

  10. An efficient annealing in Boltzmann machine in Hopfield neural network

    NASA Astrophysics Data System (ADS)

    Kin, Teoh Yeong; Hasan, Suzanawati Abu; Bulot, Norhisam; Ismail, Mohammad Hafiz

    2012-09-01

    This paper proposes and implements Boltzmann machine in Hopfield neural network doing logic programming based on the energy minimization system. The temperature scheduling in Boltzmann machine enhancing the performance of doing logic programming in Hopfield neural network. The finest temperature is determined by observing the ratio of global solution and final hamming distance using computer simulations. The study shows that Boltzmann Machine model is more stable and competent in term of representing and solving difficult combinatory problems.

  11. Thermal quantum time-correlation functions from classical-like dynamics

    NASA Astrophysics Data System (ADS)

    Hele, Timothy J. H.

    2017-07-01

    Thermal quantum time-correlation functions are of fundamental importance in quantum dynamics, allowing experimentally measurable properties such as reaction rates, diffusion constants and vibrational spectra to be computed from first principles. Since the exact quantum solution scales exponentially with system size, there has been considerable effort in formulating reliable linear-scaling methods involving exact quantum statistics and approximate quantum dynamics modelled with classical-like trajectories. Here, we review recent progress in the field with the development of methods including centroid molecular dynamics , ring polymer molecular dynamics (RPMD) and thermostatted RPMD (TRPMD). We show how these methods have recently been obtained from 'Matsubara dynamics', a form of semiclassical dynamics which conserves the quantum Boltzmann distribution. We also apply the Matsubara formalism to reaction rate theory, rederiving t → 0+ quantum transition-state theory (QTST) and showing that Matsubara-TST, like RPMD-TST, is equivalent to QTST. We end by surveying areas for future progress.

  12. Extension of the Schrodinger equation

    NASA Astrophysics Data System (ADS)

    Somsikov, Vyacheslav

    2017-03-01

    Extension of the Schrodinger equation is submitted by removing its limitations appearing due to the limitations of the formalism of Hamilton, based on which this equation was obtained. For this purpose the problems of quantum mechanics arising from the limitations of classical mechanics are discussed. These limitations, in particular, preclude the use of the Schrodinger equation to describe the time symmetry violation. The extension of the Schrodinger equation is realized based on the principle of duality symmetry. According to this principle the dynamics of the systems is determined by the symmetry of the system and by the symmetry of the space. The extension of the Schrodinger equation was obtained from the dual expression of energy, represented in operator form. For this purpose the independent micro - and macro-variables that determine respectively the dynamics of quantum particle system relative to its center of mass and the movement of the center of mass in space are used. The solution of the extended Schrodinger equation for the system near equilibrium is submitted. The main advantage of the extended Schrodinger equation is that it is applicable to describe the interaction and evolution of quantum systems in inhomogeneous field of external forces.

  13. A differential equation for the Generalized Born radii.

    PubMed

    Fogolari, Federico; Corazza, Alessandra; Esposito, Gennaro

    2013-06-28

    The Generalized Born (GB) model offers a convenient way of representing electrostatics in complex macromolecules like proteins or nucleic acids. The computation of atomic GB radii is currently performed by different non-local approaches involving volume or surface integrals. Here we obtain a non-linear second-order partial differential equation for the Generalized Born radius, which may be solved using local iterative algorithms. The equation is derived under the assumption that the usual GB approximation to the reaction field obeys Laplace's equation. The equation admits as particular solutions the correct GB radii for the sphere and the plane. The tests performed on a set of 55 different proteins show an overall agreement with other reference GB models and "perfect" Poisson-Boltzmann based values.

  14. Coupled numerical approach combining finite volume and lattice Boltzmann methods for multi-scale multi-physicochemical processes

    DOE Office of Scientific and Technical Information (OSTI.GOV)

    Chen, Li; He, Ya-Ling; Kang, Qinjun

    2013-12-15

    A coupled (hybrid) simulation strategy spatially combining the finite volume method (FVM) and the lattice Boltzmann method (LBM), called CFVLBM, is developed to simulate coupled multi-scale multi-physicochemical processes. In the CFVLBM, computational domain of multi-scale problems is divided into two sub-domains, i.e., an open, free fluid region and a region filled with porous materials. The FVM and LBM are used for these two regions, respectively, with information exchanged at the interface between the two sub-domains. A general reconstruction operator (RO) is proposed to derive the distribution functions in the LBM from the corresponding macro scalar, the governing equation of whichmore » obeys the convection–diffusion equation. The CFVLBM and the RO are validated in several typical physicochemical problems and then are applied to simulate complex multi-scale coupled fluid flow, heat transfer, mass transport, and chemical reaction in a wall-coated micro reactor. The maximum ratio of the grid size between the FVM and LBM regions is explored and discussed. -- Highlights: •A coupled simulation strategy for simulating multi-scale phenomena is developed. •Finite volume method and lattice Boltzmann method are coupled. •A reconstruction operator is derived to transfer information at the sub-domains interface. •Coupled multi-scale multiple physicochemical processes in micro reactor are simulated. •Techniques to save computational resources and improve the efficiency are discussed.« less

  15. Ca/Na selectivity coefficients from the Poisson-Boltzmann theory

    NASA Astrophysics Data System (ADS)

    Hedström, Magnus; Karnland, Ola

    As a model for ion equilibrium in montmorillonite, the Poisson-Boltzmann (PB) equation was solved for two parallel charged surfaces in contact with an external NaCl/CaCl 2 mixed solution. The ion concentration profiles in the montmorillonite interlayer were obtained from the PB equation and integration of those gave the occupancy of Na + and Ca 2+ in the clay. That information together with the composition of the external electrolyte were then used for the calculation of the Gaines-Thomas selectivity coefficient K GT. The predictions from the model were compared to experimental data from batch as well as compacted conditions, and the agreement was generally good. With a surface layer-charge density of one unit charge per 145 Å 2, which is close to the value for Wyoming-type montmorillonite, the calculated selectivity coefficients were found to vary from about 4 in batch to 8 in compacted montmorillonite with dry density ∼1700 kg/m 3. From the point of view of assessing the evolution, with regard to sodium-calcium ion exchange, of the bentonite buffer in a repository for spent nuclear fuel, these results justify the use of data obtained in batch experiments.

  16. Hierarchical quantum master equation approach to electronic-vibrational coupling in nonequilibrium transport through nanosystems

    NASA Astrophysics Data System (ADS)

    Schinabeck, C.; Erpenbeck, A.; Härtle, R.; Thoss, M.

    2016-11-01

    Within the hierarchical quantum master equation (HQME) framework, an approach is presented, which allows a numerically exact description of nonequilibrium charge transport in nanosystems with strong electronic-vibrational coupling. The method is applied to a generic model of vibrationally coupled transport considering a broad spectrum of parameters ranging from the nonadiabatic to the adiabatic regime and including both resonant and off-resonant transport. We show that nonequilibrium effects are important in all these regimes. In particular, in the off-resonant transport regime, the inelastic cotunneling signal is analyzed for a vibrational mode in full nonequilibrium, revealing a complex interplay of different transport processes and deviations from the commonly used G0/2 rule of thumb. In addition, the HQME approach is used to benchmark approximate master equation and nonequilibrium Green's function methods.

  17. A probability space for quantum models

    NASA Astrophysics Data System (ADS)

    Lemmens, L. F.

    2017-06-01

    A probability space contains a set of outcomes, a collection of events formed by subsets of the set of outcomes and probabilities defined for all events. A reformulation in terms of propositions allows to use the maximum entropy method to assign the probabilities taking some constraints into account. The construction of a probability space for quantum models is determined by the choice of propositions, choosing the constraints and making the probability assignment by the maximum entropy method. This approach shows, how typical quantum distributions such as Maxwell-Boltzmann, Fermi-Dirac and Bose-Einstein are partly related with well-known classical distributions. The relation between the conditional probability density, given some averages as constraints and the appropriate ensemble is elucidated.

  18. Horizon Entropy from Quantum Gravity Condensates.

    PubMed

    Oriti, Daniele; Pranzetti, Daniele; Sindoni, Lorenzo

    2016-05-27

    We construct condensate states encoding the continuum spherically symmetric quantum geometry of a horizon in full quantum gravity, i.e., without any classical symmetry reduction, in the group field theory formalism. Tracing over the bulk degrees of freedom, we show how the resulting reduced density matrix manifestly exhibits a holographic behavior. We derive a complete orthonormal basis of eigenstates for the reduced density matrix of the horizon and use it to compute the horizon entanglement entropy. By imposing consistency with the horizon boundary conditions and semiclassical thermodynamical properties, we recover the Bekenstein-Hawking entropy formula for any value of the Immirzi parameter. Our analysis supports the equivalence between the von Neumann (entanglement) entropy interpretation and the Boltzmann (statistical) one.

  19. Entropy production and nonlinear Fokker-Planck equations.

    PubMed

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

    2012-12-01

    The entropy time rate of systems described by nonlinear Fokker-Planck equations--which are directly related to generalized entropic forms--is analyzed. Both entropy production, associated with irreversible processes, and entropy flux from the system to its surroundings are studied. Some examples of known generalized entropic forms are considered, and particularly, the flux and production of the Boltzmann-Gibbs entropy, obtained from the linear Fokker-Planck equation, are recovered as particular cases. Since nonlinear Fokker-Planck equations are appropriate for the dynamical behavior of several physical phenomena in nature, like many within the realm of complex systems, the present analysis should be applicable to irreversible processes in a large class of nonlinear systems, such as those described by Tsallis and Kaniadakis entropies.

  20. Quantum to classical transition in quantum field theory

    NASA Astrophysics Data System (ADS)

    Lombardo, Fernando C.

    1998-12-01

    We study the quatum to classical transition process in the context of quantum field theory. Extending the influence functional formalism of Feynman and Vernon, we study the decoherence process for self-interacting quantum fields in flat space. We also use this formalism for arbitrary geometries to analyze the quantum to classical transition in quantum gravity. After summarizing the main results known for the quantum Brownian motion, we consider a self-interacting field theory in Minkowski spacetime. We compute a coarse grained effective action by integrating out the field modes with wavelength shorter than a critical value. From this effective action we obtain the evolution equation for the reduced density matrix (master equation). We compute the diffusion coefficients for this equation and analyze the decoherence induced on the long-wavelength modes. We generalize the results to the case of a conformally coupled scalar field in de Sitter spacetime. We show that the decoherence is effective as long as the critical wavelength is taken to be not shorter than the Hubble radius. On the other hand, we study the classical limit for scalar-tensorial models in two dimensions. We consider different couplings between the dilaton and the scalar field. We discuss the Hawking radiation process and, from an exact evaluation of the influence functional, we study the conditions by which decoherence ensures the validity of the semiclassical approximation in cosmological metrics. Finally we consider four dimensional models with massive scalar fields, arbitrary coupled to the geometry. We compute the Einstein-Langevin equations in order to study the effect of the fluctuations induced by the quantum fields on the classical geometry.

  1. Straight velocity boundaries in the lattice Boltzmann method

    NASA Astrophysics Data System (ADS)

    Latt, Jonas; Chopard, Bastien; Malaspinas, Orestis; Deville, Michel; Michler, Andreas

    2008-05-01

    Various ways of implementing boundary conditions for the numerical solution of the Navier-Stokes equations by a lattice Boltzmann method are discussed. Five commonly adopted approaches are reviewed, analyzed, and compared, including local and nonlocal methods. The discussion is restricted to velocity Dirichlet boundary conditions, and to straight on-lattice boundaries which are aligned with the horizontal and vertical lattice directions. The boundary conditions are first inspected analytically by applying systematically the results of a multiscale analysis to boundary nodes. This procedure makes it possible to compare boundary conditions on an equal footing, although they were originally derived from very different principles. It is concluded that all five boundary conditions exhibit second-order accuracy, consistent with the accuracy of the lattice Boltzmann method. The five methods are then compared numerically for accuracy and stability through benchmarks of two-dimensional and three-dimensional flows. None of the methods is found to be throughout superior to the others. Instead, the choice of a best boundary condition depends on the flow geometry, and on the desired trade-off between accuracy and stability. From the findings of the benchmarks, the boundary conditions can be classified into two major groups. The first group comprehends boundary conditions that preserve the information streaming from the bulk into boundary nodes and complete the missing information through closure relations. Boundary conditions in this group are found to be exceptionally accurate at low Reynolds number. Boundary conditions of the second group replace all variables on boundary nodes by new values. They exhibit generally much better numerical stability and are therefore dedicated for use in high Reynolds number flows.

  2. Phase-field-based lattice Boltzmann model for incompressible binary fluid systems with density and viscosity contrasts.

    PubMed

    Zu, Y Q; He, S

    2013-04-01

    A lattice Boltzmann model (LBM) is proposed based on the phase-field theory to simulate incompressible binary fluids with density and viscosity contrasts. Unlike many existing diffuse interface models which are limited to density matched binary fluids, the proposed model is capable of dealing with binary fluids with moderate density ratios. A new strategy for projecting the phase field to the viscosity field is proposed on the basis of the continuity of viscosity flux. The new LBM utilizes two lattice Boltzmann equations (LBEs): one for the interface tracking and the other for solving the hydrodynamic properties. The LBE for interface tracking can recover the Chan-Hilliard equation without any additional terms; while the LBE for hydrodynamic properties can recover the exact form of the divergence-free incompressible Navier-Stokes equations avoiding spurious interfacial forces. A series of 2D and 3D benchmark tests have been conducted for validation, which include a rigid-body rotation, stationary and moving droplets, a spinodal decomposition, a buoyancy-driven bubbly flow, a layered Poiseuille flow, and the Rayleigh-Taylor instability. It is shown that the proposed method can track the interface with high accuracy and stability and can significantly and systematically reduce the parasitic current across the interface. Comparisons with momentum-based models indicate that the newly proposed velocity-based model can better satisfy the incompressible condition in the flow fields, and eliminate or reduce the velocity fluctuations in the higher-pressure-gradient region and, therefore, achieve a better numerical stability. In addition, the test of a layered Poiseuille flow demonstrates that the proposed scheme for mixture viscosity performs significantly better than the traditional mixture viscosity methods.

  3. Image Registration and Data Assimilation as a QUBO on the D-Wave Quantum Annealer

    NASA Astrophysics Data System (ADS)

    Pelissier, C.; LeMoigne, J.; Halem, M.; Simpson, D. G.; Clune, T.

    2016-12-01

    The advent of the commercially available D-Wave quantum annealer has for the first time allowed investigations of the potential of quantum effects to efficiently carry out certain numerical tasks. The D-Wave computer was initially promoted as a tool to solve Quadratic Unconstrained Binary Optimization problems (QUBOs), but currently, it is also being used to generate the Boltzmann statistics required to train Restricted Boltzmann machines (RBMs). We consider the potential of this new architecture in performing numerical computations required to estimate terrestrial carbon fluxes from OCO-2 observations using the LIS model. The use of RBMs is being investigated in this work, but here we focus on the D-Wave as a QUBO solver, and it's potential to carry out image registration and data assimilation. QUBOs are formulated for both problems and results generated using the D-Wave 2Xtm at the NAS supercomputing facility are presented.

  4. Discrete ellipsoidal statistical BGK model and Burnett equations

    NASA Astrophysics Data System (ADS)

    Zhang, Yu-Dong; Xu, Ai-Guo; Zhang, Guang-Cai; Chen, Zhi-Hua; Wang, Pei

    2018-06-01

    A new discrete Boltzmann model, the discrete ellipsoidal statistical Bhatnagar-Gross-Krook (ESBGK) model, is proposed to simulate nonequilibrium compressible flows. Compared with the original discrete BGK model, the discrete ES-BGK has a flexible Prandtl number. For the discrete ES-BGK model in the Burnett level, two kinds of discrete velocity model are introduced and the relations between nonequilibrium quantities and the viscous stress and heat flux in the Burnett level are established. The model is verified via four benchmark tests. In addition, a new idea is introduced to recover the actual distribution function through the macroscopic quantities and their space derivatives. The recovery scheme works not only for discrete Boltzmann simulation but also for hydrodynamic ones, for example, those based on the Navier-Stokes or the Burnett equations.

  5. RANDOMNESS of Numbers DEFINITION(QUERY:WHAT? V HOW?) ONLY Via MAXWELL-BOLTZMANN CLASSICAL-Statistics(MBCS) Hot-Plasma VS. Digits-Clumping Log-Law NON-Randomness Inversion ONLY BOSE-EINSTEIN QUANTUM-Statistics(BEQS) .

    NASA Astrophysics Data System (ADS)

    Siegel, Z.; Siegel, Edward Carl-Ludwig

    2011-03-01

    RANDOMNESS of Numbers cognitive-semantics DEFINITION VIA Cognition QUERY: WHAT???, NOT HOW?) VS. computer-``science" mindLESS number-crunching (Harrel-Sipser-...) algorithmics Goldreich "PSEUDO-randomness"[Not.AMS(02)] mea-culpa is ONLY via MAXWELL-BOLTZMANN CLASSICAL-STATISTICS(NOT FDQS!!!) "hot-plasma" REPULSION VERSUS Newcomb(1881)-Weyl(1914;1916)-Benford(1938) "NeWBe" logarithmic-law digit-CLUMPING/ CLUSTERING NON-Randomness simple Siegel[AMS Joint.Mtg.(02)-Abs. # 973-60-124] algebraic-inversion to THE QUANTUM and ONLY BEQS preferentially SEQUENTIALLY lower-DIGITS CLUMPING/CLUSTERING with d = 0 BEC, is ONLY VIA Siegel-Baez FUZZYICS=CATEGORYICS (SON OF TRIZ)/"Category-Semantics"(C-S), latter intersection/union of Lawvere(1964)-Siegel(1964)] category-theory (matrix: MORPHISMS V FUNCTORS) "+" cognitive-semantics'' (matrix: ANTONYMS V SYNONYMS) yields Siegel-Baez FUZZYICS=CATEGORYICS/C-S tabular list-format matrix truth-table analytics: MBCS RANDOMNESS TRUTH/EMET!!!

  6. Quantum Mechanics and the Principle of Least Radix Economy

    NASA Astrophysics Data System (ADS)

    Garcia-Morales, Vladimir

    2015-03-01

    A new variational method, the principle of least radix economy, is formulated. The mathematical and physical relevance of the radix economy, also called digit capacity, is established, showing how physical laws can be derived from this concept in a unified way. The principle reinterprets and generalizes the principle of least action yielding two classes of physical solutions: least action paths and quantum wavefunctions. A new physical foundation of the Hilbert space of quantum mechanics is then accomplished and it is used to derive the Schrödinger and Dirac equations and the breaking of the commutativity of spacetime geometry. The formulation provides an explanation of how determinism and random statistical behavior coexist in spacetime and a framework is developed that allows dynamical processes to be formulated in terms of chains of digits. These methods lead to a new (pre-geometrical) foundation for Lorentz transformations and special relativity. The Parker-Rhodes combinatorial hierarchy is encompassed within our approach and this leads to an estimate of the interaction strength of the electromagnetic and gravitational forces that agrees with the experimental values to an error of less than one thousandth. Finally, it is shown how the principle of least-radix economy naturally gives rise to Boltzmann's principle of classical statistical thermodynamics. A new expression for a general (path-dependent) nonequilibrium entropy is proposed satisfying the Second Law of Thermodynamics.

  7. Great moments in kinetic theory: 150 years of Maxwell’s (other) equations

    NASA Astrophysics Data System (ADS)

    Robson, Robert E.; Mehrling, Timon J.; Osterhoff, Jens

    2017-11-01

    In 1867, just two years after laying the foundations of electromagnetism, J. Clerk Maxwell presented a fundamental paper on kinetic gas theory, in which he described the evolution of the gas in terms of certain ‘moments’ of its velocity distribution function. This inspired Ludwig Boltzmann to formulate his famous kinetic equation, from which followed the H-theorem and the connection with entropy. On the occasion of the 150th anniversary of publication of Maxwell's paper, we review the Maxwell-Boltzmann formalism and discuss how its generality and adaptability enable it to play a key role in describing the behaviour of a variety of systems of current interest, in both gaseous and condensed matter, and in modern-day physics and technologies which Maxwell and Boltzmann could not possibly have foreseen. In particular, we illustrate the relevance and applicability of Maxwell's formalism to the dynamic field of plasma-wakefield acceleration.

  8. Lattice Boltzmann Method for 3-D Flows with Curved Boundary

    NASA Technical Reports Server (NTRS)

    Mei, Renwei; Shyy, Wei; Yu, Dazhi; Luo, Li-Shi

    2002-01-01

    In this work, we investigate two issues that are important to computational efficiency and reliability in fluid dynamics applications of the lattice, Boltzmann equation (LBE): (1) Computational stability and accuracy of different lattice Boltzmann models and (2) the treatment of the boundary conditions on curved solid boundaries and their 3-D implementations. Three athermal 3-D LBE models (D3QI5, D3Ql9, and D3Q27) are studied and compared in terms of efficiency, accuracy, and robustness. The boundary treatment recently developed by Filippova and Hanel and Met et al. in 2-D is extended to and implemented for 3-D. The convergence, stability, and computational efficiency of the 3-D LBE models with the boundary treatment for curved boundaries were tested in simulations of four 3-D flows: (1) Fully developed flows in a square duct, (2) flow in a 3-D lid-driven cavity, (3) fully developed flows in a circular pipe, and (4) a uniform flow over a sphere. We found that while the fifteen-velocity 3-D (D3Ql5) model is more prone to numerical instability and the D3Q27 is more computationally intensive, the 63Q19 model provides a balance between computational reliability and efficiency. Through numerical simulations, we demonstrated that the boundary treatment for 3-D arbitrary curved geometry has second-order accuracy and possesses satisfactory stability characteristics.

  9. 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

    2013-04-05

    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. Copyright © 2012 Wiley Periodicals, Inc.

  10. Pseudo-Boltzmann model for modeling the junctionless transistors

    NASA Astrophysics Data System (ADS)

    Avila-Herrera, F.; Cerdeira, A.; Roldan, J. B.; Sánchez-Moreno, P.; Tienda-Luna, I. M.; Iñiguez, B.

    2014-05-01

    Calculation of the carrier concentrations in semiconductors using the Fermi-Dirac integral requires complex numerical calculations; in this context, practically all analytical device models are based on Boltzmann statistics, even though it is known that it leads to an over-estimation of carriers densities for high doping concentrations. In this paper, a new approximation to Fermi-Dirac integral, called Pseudo-Boltzmann model, is presented for modeling junctionless transistors with high doping concentrations.

  11. Dissipative quantum trajectories in complex space: Damped harmonic oscillator

    DOE Office of Scientific and Technical Information (OSTI.GOV)

    Chou, Chia-Chun, E-mail: ccchou@mx.nthu.edu.tw

    Dissipative quantum trajectories in complex space are investigated in the framework of the logarithmic nonlinear Schrödinger equation. The logarithmic nonlinear Schrödinger equation provides a phenomenological description for dissipative quantum systems. Substituting the wave function expressed in terms of the complex action into the complex-extended logarithmic nonlinear Schrödinger equation, we derive the complex quantum Hamilton–Jacobi equation including the dissipative potential. It is shown that dissipative quantum trajectories satisfy a quantum Newtonian equation of motion in complex space with a friction force. Exact dissipative complex quantum trajectories are analyzed for the wave and solitonlike solutions to the logarithmic nonlinear Schrödinger equation formore » the damped harmonic oscillator. These trajectories converge to the equilibrium position as time evolves. It is indicated that dissipative complex quantum trajectories for the wave and solitonlike solutions are identical to dissipative complex classical trajectories for the damped harmonic oscillator. This study develops a theoretical framework for dissipative quantum trajectories in complex space.« less

  12. Quantum molecular dynamics of warm dense iron and a five-phase equation of state

    NASA Astrophysics Data System (ADS)

    Sjostrom, Travis; Crockett, Scott

    2018-05-01

    Through quantum molecular dynamics (QMD), utilizing both Kohn-Sham (orbital-based) and orbital-free density functional theory, we calculate the equation of state of warm dense iron in the density range 7 -30 g/cm 3 and temperatures from 1 to 100 eV. A critical examination of the iron pseudopotential is made, from which we find a significant improvement at high pressure to the previous QMD calculations of Wang et al. [Phys. Rev. E 89, 023101 (2014), 10.1103/PhysRevE.89.023101]. Our results also significantly extend the ranges of density and temperature that were attempted in that prior work. We calculate the shock Hugoniot and find very good agreement with experimental results to pressures over 20 TPa. These results are then incorporated with previous studies to generate a five-phase equation of state for iron.

  13. Effects of nanoparticles on melting process with phase-change using the lattice Boltzmann method

    NASA Astrophysics Data System (ADS)

    Ibrahem, Ahmed M.; El-Amin, Mohamed F.; Sun, Shuyu

    In this work, the problem of nanoparticles dispersion effects on coupled heat transfer and solid-liquid phase change has been studied. The lattice Boltzmann method (LBM) enthalpy-based is employed. The collision model of lattice Bhatnagar-Gross-Krook (LBGK) is used to solve the problem of 1D melting by conduction. On the other hand, we use the model of multi-distribution functions (MDF) to calculate the density, the velocity and the temperature for the problem of 2D melting by free convection, associated with different boundary conditions. In these simulations, the volume fractions of copper nanoparticles (0-2%) added to water-base fluid and Rayleigh numbers of 103-105. We use the Chapman-Enskog expansion to derive the governing macroscopic quantities from the mesoscopic lattice Boltzmann equation. The results obtained by these models have been compared to an analytical solution or other numerical methods. The effects of nanoparticles on conduction and natural convection during the melting process have been investigated. Moreover, the influences of nanoparticles on moving of the phase change front, the thermal conductivity and the latent heat of fusion are also studied.

  14. Granular Contact Forces: Proof of "Self-Ergodicity" by Generalizing Boltzmann's Stosszahlansatz and H Theorem

    NASA Technical Reports Server (NTRS)

    Metzger, Philip T.

    2006-01-01

    Ergodicity is proved for granular contact forces. To obtain this proof from first principles, this paper generalizes Boltzmann's stosszahlansatz (molecular chaos) so that it maintains the necessary correlations and symmetries of granular packing ensembles. Then it formally counts granular contact force states and thereby defines the proper analog of Boltzmann's H functional. This functional is used to prove that (essentially) all static granular packings must exist at maximum entropy with respect to their contact forces. Therefore, the propagation of granular contact forces through a packing is a truly ergodic process in the Boltzmannian sense, or better, it is self-ergodic. Self-ergodicity refers to the non-dynamic, internal relationships that exist between the layer-by-layer and column-by-column subspaces contained within the phase space locus of any particular granular packing microstate. The generalized H Theorem also produces a recursion equation that may be solved numerically to obtain the density of single particle states and hence the distribution of granular contact forces corresponding to the condition of self-ergodicity. The predictions of the theory are overwhelmingly validated by comparison to empirical data from discrete element modeling.

  15. Simple derivation of the Lindblad equation

    NASA Astrophysics Data System (ADS)

    Pearle, Philip

    2012-07-01

    The Lindblad equation is an evolution equation for the density matrix in quantum theory. It is the general linear, Markovian, form which ensures that the density matrix is Hermitian, trace 1, positive and completely positive. Some elementary examples of the Lindblad equation are given. The derivation of the Lindblad equation presented here is ‘simple’ in that all it uses is the expression of a Hermitian matrix in terms of its orthonormal eigenvectors and real eigenvalues. Thus, it is appropriate for students who have learned the algebra of quantum theory. Where helpful, arguments are first given in a two-dimensional Hilbert space.

  16. Fine tuning classical and quantum molecular dynamics using a generalized Langevin equation

    NASA Astrophysics Data System (ADS)

    Rossi, Mariana; Kapil, Venkat; Ceriotti, Michele

    2018-03-01

    Generalized Langevin Equation (GLE) thermostats have been used very effectively as a tool to manipulate and optimize the sampling of thermodynamic ensembles and the associated static properties. Here we show that a similar, exquisite level of control can be achieved for the dynamical properties computed from thermostatted trajectories. We develop quantitative measures of the disturbance induced by the GLE to the Hamiltonian dynamics of a harmonic oscillator, and show that these analytical results accurately predict the behavior of strongly anharmonic systems. We also show that it is possible to correct, to a significant extent, the effects of the GLE term onto the corresponding microcanonical dynamics, which puts on more solid grounds the use of non-equilibrium Langevin dynamics to approximate quantum nuclear effects and could help improve the prediction of dynamical quantities from techniques that use a Langevin term to stabilize dynamics. Finally we address the use of thermostats in the context of approximate path-integral-based models of quantum nuclear dynamics. We demonstrate that a custom-tailored GLE can alleviate some of the artifacts associated with these techniques, improving the quality of results for the modeling of vibrational dynamics of molecules, liquids, and solids.

  17. Phase-field-based lattice Boltzmann modeling of large-density-ratio two-phase flows

    NASA Astrophysics Data System (ADS)

    Liang, Hong; Xu, Jiangrong; Chen, Jiangxing; Wang, Huili; Chai, Zhenhua; Shi, Baochang

    2018-03-01

    In this paper, we present a simple and accurate lattice Boltzmann (LB) model for immiscible two-phase flows, which is able to deal with large density contrasts. This model utilizes two LB equations, one of which is used to solve the conservative Allen-Cahn equation, and the other is adopted to solve the incompressible Navier-Stokes equations. A forcing distribution function is elaborately designed in the LB equation for the Navier-Stokes equations, which make it much simpler than the existing LB models. In addition, the proposed model can achieve superior numerical accuracy compared with previous Allen-Cahn type of LB models. Several benchmark two-phase problems, including static droplet, layered Poiseuille flow, and spinodal decomposition are simulated to validate the present LB model. It is found that the present model can achieve relatively small spurious velocity in the LB community, and the obtained numerical results also show good agreement with the analytical solutions or some available results. Lastly, we use the present model to investigate the droplet impact on a thin liquid film with a large density ratio of 1000 and the Reynolds number ranging from 20 to 500. The fascinating phenomena of droplet splashing is successfully reproduced by the present model and the numerically predicted spreading radius exhibits to obey the power law reported in the literature.

  18. Is the Wheeler-DeWitt equation more fundamental than the Schrödinger equation?

    NASA Astrophysics Data System (ADS)

    Shestakova, Tatyana P.

    The Wheeler-DeWitt equation was proposed 50 years ago and until now it is the cornerstone of most approaches to quantization of gravity. One can find in the literature, the opinion that the Wheeler-DeWitt equation is even more fundamental than the basic equation of quantum theory, the Schrödinger equation. We still should remember that we are in the situation when no observational data can confirm or reject the fundamental status of the Wheeler-DeWitt equation, so we can give just indirect arguments in favor of or against it, grounded on mathematical consistency and physical relevance. I shall present the analysis of the situation and comparison of the standard Wheeler-DeWitt approach with the extended phase space approach to quantization of gravity. In my analysis, I suppose, first, that a future quantum theory of gravity must be applicable to all phenomena from the early universe to quantum effects in strong gravitational fields, in the latter case, the state of the observer (the choice of a reference frame) may appear to be significant. Second, I suppose that the equation for the wave function of the universe must not be postulated but derived by means of a mathematically consistent procedure, which exists in path integral quantization. When applying this procedure to any gravitating system, one should take into account features of gravity, namely, nontrivial spacetime topology and possible absence of asymptotic states. The Schrödinger equation has been derived early for cosmological models with a finite number of degrees of freedom, and just recently it has been found for the spherically symmetric model which is a simplest model with an infinite number of degrees of freedom. The structure of the Schrödinger equation and its general solution appears to be very similar in these cases. The obtained results give grounds to say that the Schrödinger equation retains its fundamental meaning in constructing quantum theory of gravity.

  19. Lifespan metabolic potential of the unicellular organisms expressed by Boltzmann constant, absolute temperature and proton mass

    NASA Astrophysics Data System (ADS)

    Atanasov, Atanas Todorov

    2016-12-01

    The unicellular organisms and phages are the first appeared fundamental living organisms on the Earth. The total metabolic energy (Els, J) of these organisms can be expressed by their lifespan metabolic potential (Als, J/kg) and body mass (M, kg): Els =Als M. In this study we found a different expression - by Boltzmann's constant (k, J/K), nucleon mass (mp+, kg) of protons (and neutrons), body mass (M, kg) of organism or mass (Ms) of biomolecules (proteins, nucleotides, polysaccharides and lipids) building organism, and the absolute temperature (T, K). The found equations are: Els= (M/mp+)kT for phages and Els=(Ms/mp+)kT for the unicellular organisms. From these equations the lifespan metabolic potential can be expressed as: Als=Els/M= (k/mp+)T for phages and Als=Els/M= (k/3.3mp+)T for unicellular organisms. The temperature-normated lifespan metabolic potential (Als/T, J/K.kg) is equals to the ratio between Boltzmann's constant and nucleon mass: Als/T=k/mp+ for phages and Als/T=k/3.3mp+ for unicellular organisms. The numerical value of the k/mp+ ratio is equals to 8.254×103 J/K.kg, and the numerical value of k/3.3mp+ ratio is equal to 2.497×103 J/K.kg. These values of temperature-normated lifespan metabolic potential could be considered fundamental for the unicellular organisms.

  20. Surface-slip equations for multicomponent nonequilibrium air flow

    NASA Technical Reports Server (NTRS)

    Gupta, R. N.; Scott, C. D.; Moss, J. N.

    1985-01-01

    Equations are presented for the surface-slip (or jump) values of species concentration, pressure, velocity, and temperature in the low-Reynolds number, high-altitude flight regime of a space vehicle. The equations are obtained from closed form solutions of the mass, momentum, and energy flux equations using the Chapman-Enskog velocity distribution function. This function represents a solution of the Boltzmann equation in the Navier-Stokes approximation. The analysis, obtained for nonequilibrium multicomponent air flow, includes the finite-rate surface catalytic recombination and changes in the internal energy during reflection from the surface. Expressions for the various slip quantities were obtained in a form which can be employed in flowfield computations. A consistent set of equations is provided for multicomponent, binary, and single species mixtures. Expression is also provided for the finite-rate, species-concentration boundary condition for a multicomponent mixture in absence of slip.

  1. Forcing scheme analysis for the axisymmetric lattice Boltzmann method under incompressible limit.

    PubMed

    Zhang, Liangqi; Yang, Shiliang; Zeng, Zhong; Chen, Jie; Yin, Linmao; Chew, Jia Wei

    2017-04-01

    Because the standard lattice Boltzmann (LB) method is proposed for Cartesian Navier-Stokes (NS) equations, additional source terms are necessary in the axisymmetric LB method for representing the axisymmetric effects. Therefore, the accuracy and applicability of the axisymmetric LB models depend on the forcing schemes adopted for discretization of the source terms. In this study, three forcing schemes, namely, the trapezium rule based scheme, the direct forcing scheme, and the semi-implicit centered scheme, are analyzed theoretically by investigating their derived macroscopic equations in the diffusive scale. Particularly, the finite difference interpretation of the standard LB method is extended to the LB equations with source terms, and then the accuracy of different forcing schemes is evaluated for the axisymmetric LB method. Theoretical analysis indicates that the discrete lattice effects arising from the direct forcing scheme are part of the truncation error terms and thus would not affect the overall accuracy of the standard LB method with general force term (i.e., only the source terms in the momentum equation are considered), but lead to incorrect macroscopic equations for the axisymmetric LB models. On the other hand, the trapezium rule based scheme and the semi-implicit centered scheme both have the advantage of avoiding the discrete lattice effects and recovering the correct macroscopic equations. Numerical tests applied for validating the theoretical analysis show that both the numerical stability and the accuracy of the axisymmetric LB simulations are affected by the direct forcing scheme, which indicate that forcing schemes free of the discrete lattice effects are necessary for the axisymmetric LB method.

  2. Entropic lattice Boltzmann model for compressible flows.

    PubMed

    Frapolli, N; Chikatamarla, S S; Karlin, I V

    2015-12-01

    We present a lattice Boltzmann model (LBM) that covers the entire range of fluid flows, from low Mach weakly compressible to transonic and supersonic flows. One of the most restrictive limitations of the lattice Boltzmann method, the low Mach number limit, is overcome here by three fundamental changes to the LBM scheme: use of an appropriately chosen multispeed lattice, accurate evaluation of the equilibrium, and the entropic relaxation for the collision. The range of applications is demonstrated through the simulation of a bow shock in front of an airfoil and the simulation of decaying compressible turbulence with shocklets.

  3. LETTER TO THE EDITOR: The quantum Knizhnik Zamolodchikov equation, generalized Razumov Stroganov sum rules and extended Joseph polynomials

    NASA Astrophysics Data System (ADS)

    Di Francesco, P.; Zinn-Justin, P.

    2005-12-01

    We prove higher rank analogues of the Razumov Stroganov sum rule for the ground state of the O(1) loop model on a semi-infinite cylinder: we show that a weighted sum of components of the ground state of the Ak-1 IRF model yields integers that generalize the numbers of alternating sign matrices. This is done by constructing minimal polynomial solutions of the level 1 U_q(\\widehat{\\frak{sl}(k)}) quantum Knizhnik Zamolodchikov equations, which may also be interpreted as quantum incompressible q-deformations of quantum Hall effect wavefunctions at filling fraction ν = k. In addition to the generalized Razumov Stroganov point q = -eiπ/k+1, another combinatorially interesting point is reached in the rational limit q → -1, where we identify the solution with extended Joseph polynomials associated with the geometry of upper triangular matrices with vanishing kth power.

  4. Experimental realization of the Yang-Baxter Equation via NMR interferometry.

    PubMed

    Vind, F Anvari; Foerster, A; Oliveira, I S; Sarthour, R S; Soares-Pinto, D O; Souza, A M; Roditi, I

    2016-02-10

    The Yang-Baxter equation is an important tool in theoretical physics, with many applications in different domains that span from condensed matter to string theory. Recently, the interest on the equation has increased due to its connection to quantum information processing. It has been shown that the Yang-Baxter equation is closely related to quantum entanglement and quantum computation. Therefore, owing to the broad relevance of this equation, besides theoretical studies, it also became significant to pursue its experimental implementation. Here, we show an experimental realization of the Yang-Baxter equation and verify its validity through a Nuclear Magnetic Resonance (NMR) interferometric setup. Our experiment was performed on a liquid state Iodotrifluoroethylene sample which contains molecules with three qubits. We use Controlled-transfer gates that allow us to build a pseudo-pure state from which we are able to apply a quantum information protocol that implements the Yang-Baxter equation.

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

    DOE Office of Scientific and Technical Information (OSTI.GOV)

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

    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 presentmore » is not confined to the specifics of the Hamiltonian under consideration and should provide guidelines for other classes of resummation techniques.« less

  6. Production of a sterile species: Quantum kinetics

    NASA Astrophysics Data System (ADS)

    Boyanovsky, D.; Ho, C. M.

    2007-10-01

    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 τdec=2/Γaa, 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: Γ1=Γaacos⁡2θm; Γ2=Γaasin⁡2θm where Γaa is the interaction rate of the active species in the absence of mixing and θm 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.

  7. Mass-conserved volumetric lattice Boltzmann method for complex flows with willfully moving boundaries.

    PubMed

    Yu, Huidan; Chen, Xi; Wang, Zhiqiang; Deep, Debanjan; Lima, Everton; Zhao, Ye; Teague, Shawn D

    2014-06-01

    In this paper, we develop a mass-conserved volumetric lattice Boltzmann method (MCVLBM) for numerically solving fluid dynamics with willfully moving arbitrary boundaries. In MCVLBM, fluid particles are uniformly distributed in lattice cells and the lattice Boltzmann equations deal with the time evolution of the particle distribution function. By introducing a volumetric parameter P(x,y,z,t) defined as the occupation of solid volume in the cell, we distinguish three types of lattice cells in the simulation domain: solid cell (pure solid occupation, P=1), fluid cell (pure fluid occupation, P=0), and boundary cell (partial solid and partial fluid, 0Boltzmann equations are self-regularized through P and consist of three parts: (1) collision taking into account the momentum exchange between the willfully moving boundary and the flow; (2) streaming accompanying a volumetric bounce-back procedure in boundary cells; and (3) boundary-induced volumetric fluid migration moving the residual fluid particles into the flow domain when the boundary swipes over a boundary cell toward a solid cell. The MCVLBM strictly satisfies mass conservation and can handle irregular boundary orientation and motion with respect to the mesh. Validation studies are carried out in four cases. The first is to simulate fluid dynamics in syringes focusing on how MCVLBM captures the underlying physics of flow driven by a willfully moving piston. The second and third cases are two-dimensional (2D) peristaltic flow and three-dimensional (3D) pipe flow, respectively. In each case, we compare the MCVLBM simulation result with the analytical solution and achieve quantitatively good agreements. The fourth case is to simulate blood flow in human aortic arteries with a very complicated irregular boundary. We study steady flow in two dimensions and unsteady flow via the pulsation of the cardiac cycle in three dimensions. In the 2D case, both vector (velocity) and

  8. Combining cellular automata and Lattice Boltzmann method to model multiscale avascular tumor growth coupled with nutrient diffusion and immune competition.

    PubMed

    Alemani, Davide; Pappalardo, Francesco; Pennisi, Marzio; Motta, Santo; Brusic, Vladimir

    2012-02-28

    In the last decades the Lattice Boltzmann method (LB) has been successfully used to simulate a variety of processes. The LB model describes the microscopic processes occurring at the cellular level and the macroscopic processes occurring at the continuum level with a unique function, the probability distribution function. Recently, it has been tried to couple deterministic approaches with probabilistic cellular automata (probabilistic CA) methods with the aim to model temporal evolution of tumor growths and three dimensional spatial evolution, obtaining hybrid methodologies. Despite the good results attained by CA-PDE methods, there is one important issue which has not been completely solved: the intrinsic stochastic nature of the interactions at the interface between cellular (microscopic) and continuum (macroscopic) level. CA methods are able to cope with the stochastic phenomena because of their probabilistic nature, while PDE methods are fully deterministic. Even if the coupling is mathematically correct, there could be important statistical effects that could be missed by the PDE approach. For such a reason, to be able to develop and manage a model that takes into account all these three level of complexity (cellular, molecular and continuum), we believe that PDE should be replaced with a statistic and stochastic model based on the numerical discretization of the Boltzmann equation: The Lattice Boltzmann (LB) method. In this work we introduce a new hybrid method to simulate tumor growth and immune system, by applying Cellular Automata Lattice Boltzmann (CA-LB) approach. Copyright © 2011 Elsevier B.V. All rights reserved.

  9. Quantum approach of mesoscopic magnet dynamics with spin transfer torque

    NASA Astrophysics Data System (ADS)

    Wang, Yong; Sham, L. J.

    2013-05-01

    We present a theory of magnetization dynamics driven by spin-polarized current in terms of the quantum master equation. In the spin coherent state representation, the master equation becomes a Fokker-Planck equation, which naturally includes the spin transfer and quantum fluctuation. The current electron scattering state is correlated to the magnet quantum states, giving rise to quantum correction to the electron transport properties in the usual semiclassical theory. In the large-spin limit, the magnetization dynamics is shown to obey the Hamilton-Jacobi equation or the Hamiltonian canonical equations.

  10. Immersed boundary-simplified lattice Boltzmann method for incompressible viscous flows

    NASA Astrophysics Data System (ADS)

    Chen, Z.; Shu, C.; Tan, D.

    2018-05-01

    An immersed boundary-simplified lattice Boltzmann method is developed in this paper for simulations of two-dimensional incompressible viscous flows with immersed objects. Assisted by the fractional step technique, the problem is resolved in a predictor-corrector scheme. The predictor step solves the flow field without considering immersed objects, and the corrector step imposes the effect of immersed boundaries on the velocity field. Different from the previous immersed boundary-lattice Boltzmann method which adopts the standard lattice Boltzmann method (LBM) as the flow solver in the predictor step, a recently developed simplified lattice Boltzmann method (SLBM) is applied in the present method to evaluate intermediate flow variables. Compared to the standard LBM, SLBM requires lower virtual memories, facilitates the implementation of physical boundary conditions, and shows better numerical stability. The boundary condition-enforced immersed boundary method, which accurately ensures no-slip boundary conditions, is implemented as the boundary solver in the corrector step. Four typical numerical examples are presented to demonstrate the stability, the flexibility, and the accuracy of the present method.

  11. Complex Quantum Network Manifolds in Dimension d > 2 are Scale-Free

    PubMed Central

    Bianconi, Ginestra; Rahmede, Christoph

    2015-01-01

    In quantum gravity, several approaches have been proposed until now for the quantum description of discrete geometries. These theoretical frameworks include loop quantum gravity, causal dynamical triangulations, causal sets, quantum graphity, and energetic spin networks. Most of these approaches describe discrete spaces as homogeneous network manifolds. Here we define Complex Quantum Network Manifolds (CQNM) describing the evolution of quantum network states, and constructed from growing simplicial complexes of dimension . We show that in d = 2 CQNM are homogeneous networks while for d > 2 they are scale-free i.e. they are characterized by large inhomogeneities of degrees like most complex networks. From the self-organized evolution of CQNM quantum statistics emerge spontaneously. Here we define the generalized degrees associated with the -faces of the -dimensional CQNMs, and we show that the statistics of these generalized degrees can either follow Fermi-Dirac, Boltzmann or Bose-Einstein distributions depending on the dimension of the -faces. PMID:26356079

  12. Complex Quantum Network Manifolds in Dimension d > 2 are Scale-Free

    NASA Astrophysics Data System (ADS)

    Bianconi, Ginestra; Rahmede, Christoph

    2015-09-01

    In quantum gravity, several approaches have been proposed until now for the quantum description of discrete geometries. These theoretical frameworks include loop quantum gravity, causal dynamical triangulations, causal sets, quantum graphity, and energetic spin networks. Most of these approaches describe discrete spaces as homogeneous network manifolds. Here we define Complex Quantum Network Manifolds (CQNM) describing the evolution of quantum network states, and constructed from growing simplicial complexes of dimension . We show that in d = 2 CQNM are homogeneous networks while for d > 2 they are scale-free i.e. they are characterized by large inhomogeneities of degrees like most complex networks. From the self-organized evolution of CQNM quantum statistics emerge spontaneously. Here we define the generalized degrees associated with the -faces of the -dimensional CQNMs, and we show that the statistics of these generalized degrees can either follow Fermi-Dirac, Boltzmann or Bose-Einstein distributions depending on the dimension of the -faces.

  13. Complex Quantum Network Manifolds in Dimension d > 2 are Scale-Free.

    PubMed

    Bianconi, Ginestra; Rahmede, Christoph

    2015-09-10

    In quantum gravity, several approaches have been proposed until now for the quantum description of discrete geometries. These theoretical frameworks include loop quantum gravity, causal dynamical triangulations, causal sets, quantum graphity, and energetic spin networks. Most of these approaches describe discrete spaces as homogeneous network manifolds. Here we define Complex Quantum Network Manifolds (CQNM) describing the evolution of quantum network states, and constructed from growing simplicial complexes of dimension d. We show that in d = 2 CQNM are homogeneous networks while for d > 2 they are scale-free i.e. they are characterized by large inhomogeneities of degrees like most complex networks. From the self-organized evolution of CQNM quantum statistics emerge spontaneously. Here we define the generalized degrees associated with the δ-faces of the d-dimensional CQNMs, and we show that the statistics of these generalized degrees can either follow Fermi-Dirac, Boltzmann or Bose-Einstein distributions depending on the dimension of the δ-faces.

  14. Two-dimensional lattice Boltzmann model for magnetohydrodynamics.

    PubMed

    Schaffenberger, Werner; Hanslmeier, Arnold

    2002-10-01

    We present a lattice Boltzmann model for the simulation of two-dimensional magnetohydro dynamic (MHD) flows. The model is an extension of a hydrodynamic lattice Boltzman model with 9 velocities on a square lattice resulting in a model with 17 velocities. Earlier lattice Boltzmann models for two-dimensional MHD used a bidirectional streaming rule. However, the use of such a bidirectional streaming rule is not necessary. In our model, the standard streaming rule is used, allowing smaller viscosities. To control the viscosity and the resistivity independently, a matrix collision operator is used. The model is then applied to the Hartmann flow, giving reasonable results.

  15. Evaluation of permeability and non-Darcy flow in vuggy macroporous limestone aquifer samples with lattice Boltzmann methods

    USGS Publications Warehouse

    Sukop, Michael C.; Huang, Haibo; Alvarez, Pedro F.; Variano, Evan A.; Cunningham, Kevin J.

    2013-01-01

    Lattice Boltzmann flow simulations provide a physics-based means of estimating intrinsic permeability from pore structure and accounting for inertial flow that leads to departures from Darcy's law. Simulations were used to compute intrinsic permeability where standard measurement methods may fail and to provide better understanding of departures from Darcy's law under field conditions. Simulations also investigated resolution issues. Computed tomography (CT) images were acquired at 0.8 mm interscan spacing for seven samples characterized by centimeter-scale biogenic vuggy macroporosity from the extremely transmissive sole-source carbonate karst Biscayne aquifer in southeastern Florida. Samples were as large as 0.3 m in length; 7–9 cm-scale-length subsamples were used for lattice Boltzmann computations. Macroporosity of the subsamples was as high as 81%. Matrix porosity was ignored in the simulations. Non-Darcy behavior led to a twofold reduction in apparent hydraulic conductivity as an applied hydraulic gradient increased to levels observed at regional scale within the Biscayne aquifer; larger reductions are expected under higher gradients near wells and canals. Thus, inertial flows and departures from Darcy's law may occur under field conditions. Changes in apparent hydraulic conductivity with changes in head gradient computed with the lattice Boltzmann model closely fit the Darcy-Forchheimer equation allowing estimation of the Forchheimer parameter. CT-scan resolution appeared adequate to capture intrinsic permeability; however, departures from Darcy behavior were less detectable as resolution coarsened.

  16. Optimizing electrostatic field calculations with the Adaptive Poisson-Boltzmann Solver to predict electric fields at protein-protein interfaces II: explicit near-probe and hydrogen-bonding water molecules.

    PubMed

    Ritchie, Andrew W; Webb, Lauren J

    2014-07-17

    We have examined the effects of including explicit, near-probe solvent molecules in a continuum electrostatics strategy using the linear Poisson-Boltzmann equation with the Adaptive Poisson-Boltzmann Solver (APBS) to calculate electric fields at the midpoint of a nitrile bond both at the surface of a monomeric protein and when docked at a protein-protein interface. Results were compared to experimental vibrational absorption energy measurements of the nitrile oscillator. We examined three methods for selecting explicit water molecules: (1) all water molecules within 5 Å of the nitrile nitrogen; (2) the water molecule closest to the nitrile nitrogen; and (3) any single water molecule hydrogen-bonding to the nitrile. The correlation between absolute field strengths with experimental absorption energies were calculated and it was observed that method 1 was only an improvement for the monomer calculations, while methods 2 and 3 were not significantly different from the purely implicit solvent calculations for all protein systems examined. Upon taking the difference in calculated electrostatic fields and comparing to the difference in absorption frequencies, we typically observed an increase in experimental correlation for all methods, with method 1 showing the largest gain, likely due to the improved absolute monomer correlations using that method. These results suggest that, unlike with quantum mechanical methods, when calculating absolute fields using entirely classical models, implicit solvent is typically sufficient and additional work to identify hydrogen-bonding or nearest waters does not significantly impact the results. Although we observed that a sphere of solvent near the field of interest improved results for relative field calculations, it should not be consider a panacea for all situations.

  17. The Quantum-to-Classical Transition in Strongly Interacting Nanoscale Systems

    NASA Astrophysics Data System (ADS)

    Benatov, Latchezar Latchezarov

    This thesis comprises two separate but related studies, dealing with two strongly interacting nanoscale systems on the border between the quantum and classical domains. In Part 1, we use a Born-Markov approximated master equation approach to study the symmetrized-in-frequency current noise spectrum and the oscillator steady state of a nanoelectromechanical system where a nanoscale resonator is coupled linearly via its momentum to a quantum point contact (QPC). Our current noise spectra exhibit clear signatures of the quantum correlations between the QPC current and the back-action force on the oscillator at a value of the relative tunneling phase where such correlations are expected to be maximized. We also show that the steady state of the oscillator obeys a classical Fokker-Planck equation, but can experience thermomechanical noise squeezing in the presence of a momentum-coupled detector bath and a position-coupled environmental bath. Besides, the full master equation clearly shows that half of the detector back-action is correlated with electron tunneling, indicating a departure from the model of the detector as an effective bath and suggesting that a future calculation valid at lower bias voltage, stronger tunneling and/or stronger coupling might reveal interesting quantum effects in the oscillator dynamics. In the second part of the thesis, we study the subsystem dynamics and thermalization of an oscillator-spin star model, where a nanomechanical resonator is coupled to a few two-level systems (TLS's). We use a fourth-order Runge-Kutta numerical algorithm to integrate the Schrodinger equation for the system and obtain our results. We find that the oscillator reaches a Boltzmann steady state when the TLS bath is initially in a thermal state at a temperature higher than the oscillator phonon energy. This occurs in both chaotic and integrable systems, and despite the small number of spins (only six) and the lack of couplings between them. At the same time, pure

  18. Semiempirical equations for modeling solid-state kinetics based on a Maxwell-Boltzmann distribution of activation energies: applications to a polymorphic transformation under crystallization slurry conditions and to the thermal decomposition of AgMnO4 crystals.

    PubMed

    Skrdla, Peter J; Robertson, Rebecca T

    2005-06-02

    Many solid-state reactions and phase transformations performed under isothermal conditions give rise to asymmetric, sigmoidally shaped conversion-time (x-t) profiles. The mathematical treatment of such curves, as well as their physical interpretation, is often challenging. In this work, the functional form of a Maxwell-Boltzmann (M-B) distribution is used to describe the distribution of activation energies for the reagent solids, which, when coupled with an integrated first-order rate expression, yields a novel semiempirical equation that may offer better success in the modeling of solid-state kinetics. In this approach, the Arrhenius equation is used to relate the distribution of activation energies to a corresponding distribution of rate constants for the individual molecules in the reagent solids. This distribution of molecular rate constants is then correlated to the (observable) reaction time in the derivation of the model equation. In addition to providing a versatile treatment for asymmetric, sigmoidal reaction curves, another key advantage of our equation over other models is that the start time of conversion is uniquely defined at t = 0. We demonstrate the ability of our simple, two-parameter equation to successfully model the experimental x-t data for the polymorphic transformation of a pharmaceutical compound under crystallization slurry (i.e., heterogeneous) conditions. Additionally, we use a modification of this equation to model the kinetics of a historically significant, homogeneous solid-state reaction: the thermal decomposition of AgMnO4 crystals. The potential broad applicability of our statistical (i.e., dispersive) kinetic approach makes it a potentially attractive alternative to existing models/approaches.

  19. Finite-element lattice Boltzmann simulations of contact line dynamics

    NASA Astrophysics Data System (ADS)

    Matin, Rastin; Krzysztof Misztal, Marek; Hernández-García, Anier; Mathiesen, Joachim

    2018-01-01

    The lattice Boltzmann method has become one of the standard techniques for simulating a wide range of fluid flows. However, the intrinsic coupling of momentum and space discretization restricts the traditional lattice Boltzmann method to regular lattices. Alternative off-lattice Boltzmann schemes exist for both single- and multiphase flows that decouple the velocity discretization from the underlying spatial grid. The current study extends the applicability of these off-lattice methods by introducing a finite element formulation that enables simulating contact line dynamics for partially wetting fluids. This work exemplifies the implementation of the scheme and furthermore presents benchmark experiments that show the scheme reduces spurious currents at the liquid-vapor interface by at least two orders of magnitude compared to a nodal implementation and allows for predicting the equilibrium states accurately in the range of moderate contact angles.

  20. A new Green's function Monte Carlo algorithm for the solution of the two-dimensional nonlinear Poisson–Boltzmann equation: Application to the modeling of the communication breakdown problem in space vehicles during re-entry

    DOE Office of Scientific and Technical Information (OSTI.GOV)

    Chatterjee, Kausik, E-mail: kausik.chatterjee@aggiemail.usu.edu; Center for Atmospheric and Space Sciences, Utah State University, Logan, UT 84322; Roadcap, John R., E-mail: john.roadcap@us.af.mil

    The objective of this paper is the exposition of a recently-developed, novel Green's function Monte Carlo (GFMC) algorithm for the solution of nonlinear partial differential equations and its application to the modeling of the plasma sheath region around a cylindrical conducting object, carrying a potential and moving at low speeds through an otherwise neutral medium. The plasma sheath is modeled in equilibrium through the GFMC solution of the nonlinear Poisson–Boltzmann (NPB) equation. The traditional Monte Carlo based approaches for the solution of nonlinear equations are iterative in nature, involving branching stochastic processes which are used to calculate linear functionals ofmore » the solution of nonlinear integral equations. Over the last several years, one of the authors of this paper, K. Chatterjee has been developing a philosophically-different approach, where the linearization of the equation of interest is not required and hence there is no need for iteration and the simulation of branching processes. Instead, an approximate expression for the Green's function is obtained using perturbation theory, which is used to formulate the random walk equations within the problem sub-domains where the random walker makes its walks. However, as a trade-off, the dimensions of these sub-domains have to be restricted by the limitations imposed by perturbation theory. The greatest advantage of this approach is the ease and simplicity of parallelization stemming from the lack of the need for iteration, as a result of which the parallelization procedure is identical to the parallelization procedure for the GFMC solution of a linear problem. The application area of interest is in the modeling of the communication breakdown problem during a space vehicle's re-entry into the atmosphere. However, additional application areas are being explored in the modeling of electromagnetic propagation through the atmosphere/ionosphere in UHF/GPS applications.« less

  1. A new Green's function Monte Carlo algorithm for the solution of the two-dimensional nonlinear Poisson-Boltzmann equation: Application to the modeling of the communication breakdown problem in space vehicles during re-entry

    NASA Astrophysics Data System (ADS)

    Chatterjee, Kausik; Roadcap, John R.; Singh, Surendra

    2014-11-01

    The objective of this paper is the exposition of a recently-developed, novel Green's function Monte Carlo (GFMC) algorithm for the solution of nonlinear partial differential equations and its application to the modeling of the plasma sheath region around a cylindrical conducting object, carrying a potential and moving at low speeds through an otherwise neutral medium. The plasma sheath is modeled in equilibrium through the GFMC solution of the nonlinear Poisson-Boltzmann (NPB) equation. The traditional Monte Carlo based approaches for the solution of nonlinear equations are iterative in nature, involving branching stochastic processes which are used to calculate linear functionals of the solution of nonlinear integral equations. Over the last several years, one of the authors of this paper, K. Chatterjee has been developing a philosophically-different approach, where the linearization of the equation of interest is not required and hence there is no need for iteration and the simulation of branching processes. Instead, an approximate expression for the Green's function is obtained using perturbation theory, which is used to formulate the random walk equations within the problem sub-domains where the random walker makes its walks. However, as a trade-off, the dimensions of these sub-domains have to be restricted by the limitations imposed by perturbation theory. The greatest advantage of this approach is the ease and simplicity of parallelization stemming from the lack of the need for iteration, as a result of which the parallelization procedure is identical to the parallelization procedure for the GFMC solution of a linear problem. The application area of interest is in the modeling of the communication breakdown problem during a space vehicle's re-entry into the atmosphere. However, additional application areas are being explored in the modeling of electromagnetic propagation through the atmosphere/ionosphere in UHF/GPS applications.

  2. Equation-free multiscale computation: algorithms and applications.

    PubMed

    Kevrekidis, Ioannis G; Samaey, Giovanni

    2009-01-01

    In traditional physicochemical modeling, one derives evolution equations at the (macroscopic, coarse) scale of interest; these are used to perform a variety of tasks (simulation, bifurcation analysis, optimization) using an arsenal of analytical and numerical techniques. For many complex systems, however, although one observes evolution at a macroscopic scale of interest, accurate models are only given at a more detailed (fine-scale, microscopic) level of description (e.g., lattice Boltzmann, kinetic Monte Carlo, molecular dynamics). Here, we review a framework for computer-aided multiscale analysis, which enables macroscopic computational tasks (over extended spatiotemporal scales) using only appropriately initialized microscopic simulation on short time and length scales. The methodology bypasses the derivation of macroscopic evolution equations when these equations conceptually exist but are not available in closed form-hence the term equation-free. We selectively discuss basic algorithms and underlying principles and illustrate the approach through representative applications. We also discuss potential difficulties and outline areas for future research.

  3. A Revision on Classical Solutions to the Cauchy Boltzmann Problem for Soft Potentials

    NASA Astrophysics Data System (ADS)

    Alonso, Ricardo J.; Gamba, Irene M.

    2011-05-01

    This short note complements the recent paper of the authors (Alonso, Gamba in J. Stat. Phys. 137(5-6):1147-1165, 2009). We revisit the results on propagation of regularity and stability using L p estimates for the gain and loss collision operators which had the exponent range misstated for the loss operator. We show here the correct range of exponents. We require a Lebesgue's exponent α>1 in the angular part of the collision kernel in order to obtain finiteness in some constants involved in the regularity and stability estimates. As a consequence the L p regularity associated to the Cauchy problem of the space inhomogeneous Boltzmann equation holds for a finite range of p≥1 explicitly determined.

  4. Quantized Lax Equations and Their Solutions

    NASA Astrophysics Data System (ADS)

    Jurčo, B.; Schlieker, M.

    Integrable systems on quantum groups are investigated. The Heisenberg equations possessing the Lax form are solved in terms of the solution to the factorization problem on the corresponding quantum group.

  5. The category of Yetter-Drinfel'd Hom-modules and the quantum Hom-Yang-Baxter equation

    DOE Office of Scientific and Technical Information (OSTI.GOV)

    Chen, Yuanyuan; Zhang, Liangyun, E-mail: zlyun@njau.edu.cn

    2014-03-15

    In this paper, we introduce the category of Yetter-Drinfel'd Hom-modules which is a braided monoidal category and show that the category of Yetter-Drinfel'd Hom-modules is a full monoidal subcategory of the left center of left Hom-module category. Also we study the equivalent relationship between the category of Yetter-Drinfel'd Hom-modules and the category of Hom-modules over the Drinfel'd double. Finally, the Faddeev-Reshetikhin-Takhtajan (FRT) type theorem for the quantum Hom-Yang-Baxter equation is investigated.

  6. Entanglement in Quantum-Classical Hybrid

    NASA Technical Reports Server (NTRS)

    Zak, Michail

    2011-01-01

    It is noted that the phenomenon of entanglement is not a prerogative of quantum systems, but also occurs in other, non-classical systems such as quantum-classical hybrids, and covers the concept of entanglement as a special type of global constraint imposed upon a broad class of dynamical systems. Application of hybrid systems for physics of life, as well as for quantum-inspired computing, has been outlined. In representing the Schroedinger equation in the Madelung form, there is feedback from the Liouville equation to the Hamilton-Jacobi equation in the form of the quantum potential. Preserving the same topology, the innovators replaced the quantum potential with other types of feedback, and investigated the property of these hybrid systems. A function of probability density has been introduced. Non-locality associated with a global geometrical constraint that leads to an entanglement effect was demonstrated. Despite such a quantum like characteristic, the hybrid can be of classical scale and all the measurements can be performed classically. This new emergence of entanglement sheds light on the concept of non-locality in physics.

  7. Trapping hydrogen atoms from a neon-gas matrix: a theoretical simulation.

    PubMed

    Bovino, S; Zhang, P; Kharchenko, V; Dalgarno, A

    2009-08-07

    Hydrogen is of critical importance in atomic and molecular physics and the development of a simple and efficient technique for trapping cold and ultracold hydrogen atoms would be a significant advance. In this study we simulate a recently proposed trap-loading mechanism for trapping hydrogen atoms released from a neon matrix. Accurate ab initio quantum calculations are reported of the neon-hydrogen interaction potential and the energy- and angular-dependent elastic scattering cross sections that control the energy transfer of initially cold atoms are obtained. They are then used to construct the Boltzmann kinetic equation, describing the energy relaxation process. Numerical solutions of the Boltzmann equation predict the time evolution of the hydrogen energy distribution function. Based on the simulations we discuss the prospects of the technique.

  8. Reacting gas mixtures in the state-to-state approach: The chemical reaction rates

    DOE Office of Scientific and Technical Information (OSTI.GOV)

    Kustova, Elena V.; Kremer, Gilberto M.

    2014-12-09

    In this work chemically reacting mixtures of viscous flows are analyzed within the framework of Boltzmann equation. By applying a modified Chapman-Enskog method to the system of Boltzmann equations general expressions for the rates of chemical reactions and vibrational energy transitions are determined as functions of two thermodynamic forces: the velocity divergence and the affinity. As an application chemically reacting mixtures of N{sub 2} across a shock wave are studied, where the first lowest vibrational states are taken into account. Here we consider only the contributions from the first four single quantum vibrational-translational energy transitions. It is shown that themore » contribution to the chemical reaction rate related to the affinity is much larger than that of the velocity divergence.« less

  9. The quantum universe

    NASA Astrophysics Data System (ADS)

    Hey, Anthony J. G.; Walters, Patrick

    This book provides a descriptive, popular account of quantum physics. The basic topics addressed include: waves and particles, the Heisenberg uncertainty principle, the Schroedinger equation and matter waves, atoms and nuclei, quantum tunneling, the Pauli exclusion principle and the elements, quantum cooperation and superfluids, Feynman rules, weak photons, quarks, and gluons. The applications of quantum physics to astrophyics, nuclear technology, and modern electronics are addressed.

  10. Surface-slip equations for multicomponent, nonequilibrium air flow

    NASA Technical Reports Server (NTRS)

    Gupta, Roop N.; Scott, Carl D.; Moss, James N.; Goglia, Gene

    1985-01-01

    Equations are presented for the surface slip (or jump) values of species concentration, pressure, velocity, and temperature in the low-Reynolds-number, high-altitude flight regime of a space vehicle. These are obtained from closed-form solutions of the mass, momentum, and energy flux equations using the Chapman-Enskog velocity distribution function. This function represents a solution of the Boltzmann equation in the Navier-Stokes approximation. The analysis, obtained for nonequilibrium multicomponent air flow, includes the finite-rate surface catalytic recombination and changes in the internal energy during reflection from the surface. Expressions for the various slip quantities have been obtained in a form which can readily be employed in flow-field computations. A consistent set of equations is provided for multicomponent, binary, and single species mixtures. Expression is also provided for the finite-rate species-concentration boundary condition for a multicomponent mixture in absence of slip.

  11. MHD Turbulence, div B = 0 and Lattice Boltzmann Simulations

    NASA Astrophysics Data System (ADS)

    Phillips, Nate; Keating, Brian; Vahala, George; Vahala, Linda

    2006-10-01

    The question of div B = 0 in MHD simulations is a crucial issue. Here we consider lattice Boltzmann simulations for MHD (LB-MHD). One introduces a scalar distribution function for the velocity field and a vector distribution function for the magnetic field. This asymmetry is due to the different symmetries in the tensors arising in the time evolution of these fields. The simple algorithm of streaming and local collisional relaxation is ideally parallelized and vectorized -- leading to the best sustained performance/PE of any code run on the Earth Simulator. By reformulating the BGK collision term, a simple implicit algorithm can be immediately transformed into an explicit algorithm that permits simulations at quite low viscosity and resistivity. However the div B is not an imposed constraint. Currently we are examining a new formulations of LB-MHD that impose the div B constraint -- either through an entropic like formulation or by introducing forcing terms into the momentum equations and permitting simpler forms of relaxation distributions.

  12. The fractional dynamics of quantum systems

    NASA Astrophysics Data System (ADS)

    Lu, Longzhao; Yu, Xiangyang

    2018-05-01

    The fractional dynamic process of a quantum system is a novel and complicated problem. The establishment of a fractional dynamic model is a significant attempt that is expected to reveal the mechanism of fractional quantum system. In this paper, a generalized time fractional Schrödinger equation is proposed. To study the fractional dynamics of quantum systems, we take the two-level system as an example and derive the time fractional equations of motion. The basic properties of the system are investigated by solving this set of equations in the absence of light field analytically. Then, when the system is subject to the light field, the equations are solved numerically. It shows that the two-level system described by the time fractional Schrödinger equation we proposed is a confirmable system.

  13. Büttiker probes for dissipative phonon quantum transport in semiconductor nanostructures

    NASA Astrophysics Data System (ADS)

    Miao, K.; Sadasivam, S.; Charles, J.; Klimeck, G.; Fisher, T. S.; Kubis, T.

    2016-03-01

    Theoretical prediction of phonon transport in modern semiconductor nanodevices requires atomic resolution of device features and quantum transport models covering coherent and incoherent effects. The nonequilibrium Green's function method is known to serve this purpose well but is numerically expensive in simulating incoherent scattering processes. This work extends the efficient Büttiker probe approach widely used in electron transport to phonons and considers salient implications of the method. Different scattering mechanisms such as impurity, boundary, and Umklapp scattering are included, and the method is shown to reproduce the experimental thermal conductivity of bulk Si and Ge over a wide temperature range. Temperature jumps at the lead/device interface are captured in the quasi-ballistic transport regime consistent with results from the Boltzmann transport equation. Results of this method in Si/Ge heterojunctions illustrate the impact of atomic relaxation on the thermal interface conductance and the importance of inelastic scattering to activate high-energy channels for phonon transport. The resultant phonon transport model is capable of predicting the thermal performance in the heterostructure efficiently.

  14. Mechanistic slumber vs. statistical insomnia: the early history of Boltzmann's H-theorem (1868-1877)

    NASA Astrophysics Data System (ADS)

    Badino, M.

    2011-11-01

    An intricate, long, and occasionally heated debate surrounds Boltzmann's H-theorem (1872) and his combinatorial interpretation of the second law (1877). After almost a century of devoted and knowledgeable scholarship, there is still no agreement as to whether Boltzmann changed his view of the second law after Loschmidt's 1876 reversibility argument or whether he had already been holding a probabilistic conception for some years at that point. In this paper, I argue that there was no abrupt statistical turn. In the first part, I discuss the development of Boltzmann's research from 1868 to the formulation of the H-theorem. This reconstruction shows that Boltzmann adopted a pluralistic strategy based on the interplay between a kinetic and a combinatorial approach. Moreover, it shows that the extensive use of asymptotic conditions allowed Boltzmann to bracket the problem of exceptions. In the second part I suggest that both Loschmidt's challenge and Boltzmann's response to it did not concern the H-theorem. The close relation between the theorem and the reversibility argument is a consequence of later investigations on the subject.

  15. [Welding arc temperature field measurements based on Boltzmann spectrometry].

    PubMed

    Si, Hong; Hua, Xue-Ming; Zhang, Wang; Li, Fang; Xiao, Xiao

    2012-09-01

    Arc plasma, as non-uniform plasma, has complicated energy and mass transport processes in its internal, so plasma temperature measurement is of great significance. Compared with absolute spectral line intensity method and standard temperature method, Boltzmann plot measuring is more accurate and convenient. Based on the Boltzmann theory, the present paper calculates the temperature distribution of the plasma and analyzes the principle of lines selection by real time scanning the space of the TIG are measurements.

  16. Tsallis’ quantum q-fields

    NASA Astrophysics Data System (ADS)

    Plastino, A.; Rocca, M. C.

    2018-05-01

    We generalize several well known quantum equations to a Tsallis’ q-scenario, and provide a quantum version of some classical fields associated with them in the recent literature. We refer to the q-Schródinger, q-Klein-Gordon, q-Dirac, and q-Proca equations advanced in, respectively, Phys. Rev. Lett. 106, 140601 (2011), EPL 118, 61004 (2017) and references therein. We also introduce here equations corresponding to q-Yang-Mills fields, both in the Abelian and non-Abelian instances. We show how to define the q-quantum field theories corresponding to the above equations, introduce the pertinent actions, and obtain equations of motion via the minimum action principle. These q-fields are meaningful at very high energies (TeV scale) for q = 1.15, high energies (GeV scale) for q = 1.001, and low energies (MeV scale) for q = 1.000001 [Nucl. Phys. A 955 (2016) 16 and references therein]. (See the ALICE experiment at the LHC). Surprisingly enough, these q-fields are simultaneously q-exponential functions of the usual linear fields’ logarithms.

  17. Quantum dynamics simulations in an ultraslow bath using hierarchy of stochastic Schrödinger equations

    NASA Astrophysics Data System (ADS)

    Ke, Yaling; Zhao, Yi

    2018-04-01

    The hierarchy of stochastic Schrödinger equation, previously developed under the unpolarised initial bath states, is extended in this paper for open quantum dynamics under polarised initial bath conditions. The method is proved to be a powerful tool in investigating quantum dynamics exposed to an ultraslow Ohmic bath, as in this case the hierarchical truncation level and the random sampling number can be kept at a relatively small extent. By systematically increasing the system-bath coupling strength, the symmetric Ohmic spin-boson dynamics is investigated at finite temperature, with a very small cut-off frequency. It is confirmed that the slow bath makes the system dynamics extremely sensitive to the initial bath conditions. The localisation tendency is stronger in the polarised initial bath conditions. Besides, the oscillatory coherent dynamics persists even when the system-bath coupling is very strong, in correspondence with what is found recently in the deep sub-Ohmic bath, where also the low-frequency modes dominate.

  18. Emergent mechanics, quantum and un-quantum

    NASA Astrophysics Data System (ADS)

    Ralston, John P.

    2013-10-01

    There is great interest in quantum mechanics as an "emergent" phenomenon. The program holds that nonobvious patterns and laws can emerge from complicated physical systems operating by more fundamental rules. We find a new approach where quantum mechanics itself should be viewed as an information management tool not derived from physics nor depending on physics. The main accomplishment of quantum-style theory comes in expanding the notion of probability. We construct a map from macroscopic information as data" to quantum probability. The map allows a hidden variable description for quantum states, and efficient use of the helpful tools of quantum mechanics in unlimited circumstances. Quantum dynamics via the time-dependent Shroedinger equation or operator methods actually represents a restricted class of classical Hamiltonian or Lagrangian dynamics, albeit with different numbers of degrees of freedom. We show that under wide circumstances such dynamics emerges from structureless dynamical systems. The uses of the quantum information management tools are illustrated by numerical experiments and practical applications

  19. Accurate Solution of Multi-Region Continuum Biomolecule Electrostatic Problems Using the Linearized Poisson-Boltzmann Equation with Curved Boundary Elements

    PubMed Central

    Altman, Michael D.; Bardhan, Jaydeep P.; White, Jacob K.; Tidor, Bruce

    2009-01-01

    We present a boundary-element method (BEM) implementation for accurately solving problems in biomolecular electrostatics using the linearized Poisson–Boltzmann equation. Motivating this implementation is the desire to create a solver capable of precisely describing the geometries and topologies prevalent in continuum models of biological molecules. This implementation is enabled by the synthesis of four technologies developed or implemented specifically for this work. First, molecular and accessible surfaces used to describe dielectric and ion-exclusion boundaries were discretized with curved boundary elements that faithfully reproduce molecular geometries. Second, we avoided explicitly forming the dense BEM matrices and instead solved the linear systems with a preconditioned iterative method (GMRES), using a matrix compression algorithm (FFTSVD) to accelerate matrix-vector multiplication. Third, robust numerical integration methods were employed to accurately evaluate singular and near-singular integrals over the curved boundary elements. Finally, we present a general boundary-integral approach capable of modeling an arbitrary number of embedded homogeneous dielectric regions with differing dielectric constants, possible salt treatment, and point charges. A comparison of the presented BEM implementation and standard finite-difference techniques demonstrates that for certain classes of electrostatic calculations, such as determining absolute electrostatic solvation and rigid-binding free energies, the improved convergence properties of the BEM approach can have a significant impact on computed energetics. We also demonstrate that the improved accuracy offered by the curved-element BEM is important when more sophisticated techniques, such as non-rigid-binding models, are used to compute the relative electrostatic effects of molecular modifications. In addition, we show that electrostatic calculations requiring multiple solves using the same molecular geometry

  20. Consistent lattice Boltzmann methods for incompressible axisymmetric flows

    NASA Astrophysics Data System (ADS)

    Zhang, Liangqi; Yang, Shiliang; Zeng, Zhong; Yin, Linmao; Zhao, Ya; Chew, Jia Wei

    2016-08-01

    In this work, consistent lattice Boltzmann (LB) methods for incompressible axisymmetric flows are developed based on two efficient axisymmetric LB models available in the literature. In accord with their respective original models, the proposed axisymmetric models evolve within the framework of the standard LB method and the source terms contain no gradient calculations. Moreover, the incompressibility conditions are realized with the Hermite expansion, thus the compressibility errors arising in the existing models are expected to be reduced by the proposed incompressible models. In addition, an extra relaxation parameter is added to the Bhatnagar-Gross-Krook collision operator to suppress the effect of the ghost variable and thus the numerical stability of the present models is significantly improved. Theoretical analyses, based on the Chapman-Enskog expansion and the equivalent moment system, are performed to derive the macroscopic equations from the LB models and the resulting truncation terms (i.e., the compressibility errors) are investigated. In addition, numerical validations are carried out based on four well-acknowledged benchmark tests and the accuracy and applicability of the proposed incompressible axisymmetric LB models are verified.