Related papers: Computing Coulomb Interaction in Inhomogeneous Die…
Momentum dependent local-ansatz wavefunction approach (MLA) to the correlated electron systems in solids has been further developed to solve best a self-consistent equation for variational parameters at non half-filling. With use of the…
We present a new high-performance configuration interaction code optimally designed for the calculation of the lowest energy eigenstates of a few electrons in semiconductor quantum dots (also called artificial atoms) in the strong…
We derive formulas for the Coulomb matrix within the full-potential linearized augmented-plane-wave (FLAPW) method. The Coulomb matrix is a central ingredient in implementations of many-body perturbation theory, such as the Hartree-Fock and…
Modeling electronic systems is an important application for quantum computers. In the context of materials science, an important open problem is the computational description of chemical reactions on surfaces. In this work, we outline a…
The use of effective local Coulomb interactions that are dynamical, that is, frequency-dependent, is an efficient tool to describe the effect of long-range Coulomb interactions and screening thereof in solids. The dynamical character of the…
A framework for performing dynamic mesh adaptation with the discontinuous Galerkin method (DGM) is presented. Adaptations include modifications of the local mesh step size (h-adaptation) and the local degree of the approximating polynomials…
A novel polar coordinate lattice Boltzmann kinetic model for detonation phenomena is presented and applied to investigate typical implosion and explosion processes. In this model, the change of discrete distribution function due to local…
An improved approach to updating the electric field in simulations of Coulomb gases using the local lattice technique introduced by Maggs and Rossetto, is described and tested. Using the Fast Fourier Transform (FFT) an independent…
Multipole representation is proposed for the anisotropic Coulomb interactions in solids. Any local interactions can be expressed as the product of two multipole operators, and the interaction parameters are systematically classified based…
Massively-parallel molecular dynamics simulation is applied to systems containing electrolytes, vapour-liquid interfaces, and biomolecules in contact with water-oil interfaces. Novel molecular models of alkali halide salts are presented and…
We report on numerical studies of the influence of Coulomb interactions on localization of electronic wavefunctions in a strong magnetic field. Interactions are treated in the Hartree-Fock approximation. Localization properties are studied…
Accurately modeling contact behaviors for real-world, near-rigid materials remains a grand challenge for existing rigid-body physics simulators. This paper introduces a data-augmented contact model that incorporates analytical solutions…
We determine the energy-level shift experienced by a neutral atom due the quantum electromagnetic interaction with a layered dielectric body. We use the technique of normal-mode expansion to quantize the electromagnetic field in the…
In this article we develop an algorithm for the efficient simulation of electrolytes in the presence of physical boundaries. In previous work the Discrete Ion Stochastic Continuum Overdamped Solvent (DISCOS) algorithm was derived for triply…
Coulomb collisions in particle simulations for weakly coupled plasmas are modeled by the Landau-Fokker-Planck equation, which is typically solved by Monte-Carlo (MC) methods. One of the main disadvantages of MC is the timestep accuracy…
Predicting observables in equilibrium states is a central yet notoriously hard question in quantum many-body systems. In the physically relevant thermodynamic limit, certain mathematical formulations of this task have even been shown to…
We present a computer simulation study of a disordered two-dimensional system of localized interacting electrons at thermal equilibrium. It is shown that the configuration of occupied sites within the Coulomb gap persistently changes at…
We implement two recently developed fast Coulomb solvers, HSMA3D [J. Chem. Phys. 149 (8) (2018) 084111] and HSMA2D [J. Chem. Phys. 152 (13) (2020) 134109], into a new user package HSMA for molecular dynamics simulation engine LAMMPS. The…
A general formalism for the treatment of density fluctuations in Coulomb plasmas is presented and applied to the treatment of temperature relaxation in multi-component quantum plasmas when the separate components (electrons and ions) relax…
The study of open quantum systems often relies on approximate master equations derived under the assumptions of weak coupling to the environment. However when the system is made of several interacting subsystems such a derivation is in many…