arXiv subjects

Christian B. Mendl

Publications and source records attributed to Christian B. Mendl.

107 records · Page 6Linked to original sources

arXiv2015

Numerical scheme for a spatially inhomogeneous matrix-valued quantum Boltzmann equation

We develop an efficient algorithm for a spatially inhomogeneous matrix-valued quantum Boltzmann equation derived from the Hubbard model. The distribution functions are $2 \times 2$ matrix-valued to accommodate the spin degree of freedom, and the scalar quantum Boltzmann equation is recovered as special case when all matrices are proportional to the identity. We use Fourier discretization and fast Fourier transform to efficiently evaluate the collision kernel with spectral accuracy, and numerically investigate periodic, Dirichlet and Maxwell boundary conditions. Model simulations quantify the convergence to local and global thermal equilibrium.

physics.comp-ph↗

arXiv2015

Matrix-valued Quantum Lattice Boltzmann Method

We devise a lattice Boltzmann method (LBM) for a matrix-valued quantum Boltzmann equation, with the classical Maxwell distribution replaced by Fermi-Dirac functions. To accommodate the spin density matrix, the distribution functions become 2 x 2 matrix-valued. From an analytic perspective, the efficient, commonly used BGK approximation of the collision operator is valid in the present setting. The numerical scheme could leverage the principles of LBM for simulating complex spin systems, with applications to spintronics.

physics.comp-ph↗

arXiv2014

Quantum Boltzmann equation for spin-dependent reactions in the kinetic regime

We derive and analyze an effective quantum Boltzmann equation in the kinetic regime for the interactions of four distinguishable types of fermionic spin-$\frac{1}{2}$ particles, starting from a general quantum field Hamiltonian. Each particle type is described by a time-dependent, $2 \times 2$ spin-density ("Wigner") matrix. We show that density and energy conservation laws as well as the H-theorem hold, and enumerate additional conservation laws depending on the interaction. The conserved quantities characterize the $t \to \infty$ thermal (Fermi-Dirac) equilibrium state. We illustrate the approach to equilibrium by numerical simulations in the isotropic three-dimensional setting.

math-ph↗

arXiv2014

Current fluctuations for anharmonic chains in thermal equilibrium

We study the total current correlations for anharmonic chains in thermal equilibrium, putting forward predictions based on the second moment sum rule and on nonlinear fluctuating hydrodynamics. We compare with molecular dynamics simulations for hard collision models. For the first time we investigate the full statistics of time-integrated currents. Generically such a quantity has Gaussian statistics on a scale $\sqrt{t}$. But if the time integration has its endpoint at a moving sound peak, then the fluctuations are suppressed and only of order $t^{1/3}$. The statistics is governed by the Baik-Rains distribution, known already from the fluctuating Burgers equation.

cond-mat.stat-mech↗

arXiv2014

Equilibrium time-correlation functions for one-dimensional hard-point systems

As recently proposed, the long-time behavior of equilibrium time-correlation functions for one-dimensional systems are expected to be captured by a nonlinear extension of fluctuating hydrodynamics. We outline the predictions from the theory aimed at the comparison with molecular dynamics. We report on numerical simulations of a fluid with a hard-shoulder potential and of a hard-point gas with alternating masses. These models have in common that the collision time is zero and their dynamics amounts to iterating collision by collision. The theory is well confirmed, with the twist that the non-universal coefficients are still changing at longest accessible times.

cond-mat.stat-mech↗

arXiv2014

Numerical methods for a Kohn-Sham density functional model based on optimal transport

In this paper, we study numerical discretizations to solve density functional models in the "strictly correlated electrons" (SCE) framework. Unlike previous studies our work is not restricted to radially symmetric densities. In the SCE framework, the exchange-correlation functional encodes the effects of the strong correlation regime by minimizing the pairwise Coulomb repulsion, resulting in an optimal transport problem. We give a mathematical derivation of the self-consistent Kohn-Sham-SCE equations, construct an efficient numerical discretization for this type of problem for N = 2 electrons, and apply it to the H2 molecule in its dissociating limit. Moreover, we prove that the SCE density functional model is correct for the H2 molecule in its dissociating limit.

physics.chem-ph↗

arXiv2014

Numerical test of hydrodynamic fluctuation theory in the Fermi-Pasta-Ulam chain

Recent work has developed a nonlinear hydrodynamic fluctuation theory for a chain of coupled anharmonic oscillators governing the conserved fields, namely stretch, momentum, and energy. The linear theory yields two propagating sound modes and one diffusing heat mode. In contrast, the nonlinear theory predicts that, at long times, the sound mode correlations satisfy Kardar-Parisi-Zhang (KPZ) scaling, while the heat mode correlations satisfies Levy-walk scaling. In the present contribution we report on molecular dynamics simulations of Fermi-Pasta-Ulam chains to compute various spatiotemporal correlation functions and compare them with the predictions of the theory. We find very good agreement in many cases, but also some deviations.

cond-mat.stat-mech↗

arXiv2014

Wigner localization in quantum dots from Kohn-Sham density functional theory without symmetry breaking

We address low-density two-dimensional circular quantum dots with spin-restricted Kohn-Sham density functional theory. By using an exchange-correlation functional that encodes the effects of the strongly-correlated regime (and that becomes exact in the limit of infinite correlation), we are able to reproduce characteristic phenomena such as the formation of ring structures in the electronic total density, preserving the fundamental circular symmetry of the system. The observation of this and other well-known effects in Wigner-localized quantum dots such as the flattening of the addition energy spectra, has until now only been within the scope of other, numerically more demanding theoretical approaches

cond-mat.str-el↗

arXiv2013

Dynamics of the Bose-Hubbard Chain for Weak Interactions

We study the Boltzmann transport equation for the Bose-Hubbard chain in the kinetic regime. The time-dependent Wigner function is matrix-valued with odd dimension due to integer spin. For nearest neighbor hopping only, there are infinitely many additional conservation laws and nonthermal stationary states. Adding longer range hopping amplitudes entails exclusively thermal equilibrium states. We provide a derivation of the Boltzmann equation based on the Hubbard hamiltonian, including general interactions beyond on-site, and illustrate the results by numerical simulations. In particular, convergence to thermal equilibrium states with negative temperature is investigated.

math-ph↗

arXiv2013

Dynamic Correlators of Fermi-Pasta-Ulam Chains and Nonlinear Fluctuating Hydrodynamics

We study the equilibrium time correlations for the conserved fields of classical anharmonic chains and argue that their dynamic correlator can be predicted on the basis of nonlinear fluctuating hydrodynamics. In fact our scheme is more general and would cover also other one-dimensional hamiltonian systems, for example classical and quantum fluids. Fluctuating hydrodynamics is a nonlinear system of conservation laws with noise. For a single mode it is equivalent to the noisy Burgers equation, for which explicit solutions are available. Our focus is the case of several modes. No exact solutions have been found so far and we rely on a one-loop approximation. The resulting mode-coupling equations have a quadratic memory kernel and describe the time evolving 3 x 3 correlator matrix of the locally conserved fields. Long time asymptotics is computed analytically and finite time properties are obtained through a numerical simulation of the mode-coupling equations.

cond-mat.stat-mech↗

arXiv2013

N-density representability and the optimal transport limit of the Hohenberg-Kohn functional

We derive and analyze a hierarchy of approximations to the strongly correlated limit of the Hohenberg-Kohn functional. These "density representability approximations" are obtained by first noting that in the strongly correlated limit, N-representability of the pair density reduces to the requirement that the pair density must come from a symmetric N-point density. One then relaxes this requirement to the existence of a representing symmetric k-point density with k < N. The approximate energy can be computed by simulating a fictitious k-electron system. We investigate the approximations by deriving analytically exact results for a 2-site model problem, and by incorporating them into a self-consistent Kohn-Sham calculation for small atoms. We find that the low order representability conditions already capture the main part of the correlations.

physics.chem-ph↗

arXiv2013

Towards the Kantorovich dual solution for strictly correlated electrons in atoms and molecules

The many-body Coulomb repulsive energy of strictly correlated electrons provides direct information of the exact Hohenberg-Kohn exchange-correlation functional in the strong interaction limit. Until now the treatment of strictly correlated electrons is based on the calculation of co-motion functions with the help of semi-analytic formulations. This procedure is system specific and has been limited to spherically symmetric atoms and strictly 1D systems. We develop a nested optimization method which solves the Kantorovich dual problem directly, and thus facilitates a general treatment of strictly correlated electrons for systems including atoms and small molecules.

physics.chem-ph↗

arXiv2013

Matrix-valued Boltzmann equation for the non-integrable Hubbard chain

The standard Fermi-Hubbard chain becomes non-integrable 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 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 n.n.n. hopping amplitudes one has a rapid relaxation towards the manifold of quasi-stationary states and slow relaxation to the final equilibrium state.

math-ph↗

arXiv2012

Matrix-valued Boltzmann Equation for the Hubbard Chain

We study, both analytically and numerically, the Boltzmann transport equation for the Hubbard chain with nearest neighbor hopping and spatially homogeneous initial condition. The time-dependent Wigner function is matrix-valued because of spin. The H-theorem holds. The nearest neighbor chain is integrable which, on the kinetic level, is reflected by infinitely many additional conservation laws and linked to the fact that there are also non-thermal stationary states. We characterize all stationary solutions. Numerically, we observe an exponentially fast convergence to stationarity and investigate the convergence rate in dependence on the initial conditions.

math-ph↗

arXiv2012

Efficient Algorithm for Two-Center Coulomb and Exchange Integrals of Electronic Prolate Spheroidal Orbitals

We present a fast algorithm to calculate Coulomb/exchange integrals of prolate spheroidal electronic orbitals, which are the exact solutions of the single-electron, two-center Schrödinger equation for diatomic molecules. Our approach employs Neumann's expansion of the Coulomb repulsion 1/|x-y|, solves the resulting integrals symbolically in closed form and subsequently performs a numeric Taylor expansion for efficiency. Thanks to the general form of the integrals, the obtained coefficients are independent of the particular wavefunctions and can thus be reused later. Key features of our algorithm include complete avoidance of numeric integration, drafting of the individual steps as fast matrix operations and high accuracy due to the exponential convergence of the expansions. Application to the diatomic molecules O2 and CO exemplifies the developed methods, which can be relevant for a quantitative understanding of chemical bonds in general.

quant-ph↗

arXiv2011

The FermiFab Toolbox for Fermionic Many-Particle Quantum Systems

This paper introduces the FermiFab toolbox for many-particle quantum systems. It is mainly concerned with the representation of (symbolic) fermionic wavefunctions and the calculation of corresponding reduced density matrices (RDMs). The toolbox transparently handles the inherent antisymmetrization of wavefunctions and incorporates the creation/annihilation formalism. Thus, it aims at providing a solid base for a broad audience to use fermionic wavefunctions with the same ease as matrices in Matlab, say. Leveraging symbolic computation, the toolbox can greatly simply tedious pen-and-paper calculations for concrete quantum mechanical systems, and serves as "sandbox" for theoretical hypothesis testing. FermiFab (including full source code) is freely available as a plugin for both Matlab and Mathematica.

quant-ph↗

arXiv2008

Unital Quantum Channels - Convex Structure and Revivals of Birkhoff's Theorem

The set of doubly-stochastic quantum channels and its subset of mixtures of unitaries are investigated. We provide a detailed analysis of their structure together with computable criteria for the separation of the two sets. When applied to O(d)-covariant channels this leads to a complete characterization and reveals a remarkable feature: instances of channels which are not in the convex hull of unitaries can return to it when either taking finitely many copies of them or supplementing with a completely depolarizing channel. In these scenarios this implies that a channel whose noise initially resists any environment-assisted attempt of correction can become perfectly correctable.

quant-ph↗