相关论文: Solution of the two-center Dirac equation with 20 …

Based on the plenty method, this paper describes a numerical method for 2D non-smooth contact problems with Coulomb friction and bilateral constraints and its application to the simulation of statics and dynamics for a frictional…

The dual-kinetic-balance (DKB) finite basis set method for solving the Dirac equation for hydrogen-like ions [V. M. Shabaev et al., Phys. Rev. Lett. 93, 130405 (2004)] is extended to problems with a non-local spherically-symmetric…

Exact solutions are presented of the Dirac equation of a charged particle moving in a classical monochromatic electromagnetic plane wave in a medium of index of refraction n < 1. The found solutions are expressed in terms of new complex…

A two-dimensional, fully numerical approach to the solution of four-component Dirac-Fock equation using the moderately long Hermitian basis of B-splines is applied to H, H2+ and H2 in a strong magnetic field. The geometric parameters,…

Quasi-forbidden electronic transitions in atoms and quasi-degenerate vibronic transitions in molecules serve as powerful probes of hypothetical temporal variations of fundamental constants. Computation of the sensitivity of a transition to…

We investigate the convergence of a backward Euler finite element discretization applied to a multi-domain and multi-scale elliptic-parabolic system, derived from the Doyle-Fuller-Newman model for lithium-ion cells. We establish…

We address the problem of an unscreened Coulomb charge in graphene, and calculate the local density of states and displaced charge as a function of energy and distance from the impurity. This is done non-perturbatively in two different…

The sixteen-component, no-pair Dirac--Coulomb--Breit equation, derived from the Bethe--Salpeter equation, is solved in a variational procedure using Gaussian-type basis functions for the example of positronium, muonium, hydrogen atom, and…

A formalism is presented that allows an asymptotically exact solution of non-relativistic and semi-relativistic two-body problems with infinitely rising confining potentials. We consider both linear and quadratic confinement. The additional…

We present a finite-difference integration algorithm for solution of a system of differential equations containing a diffusion equation with nonlinear terms. The approach is based on Crank-Nicolson method with predictor-corrector algorithm…

We proposed a distributed approximating functional method for efficiently describing the electronic dynamics in atoms and molecules in the presence of the Coulomb singularities, using the kernel of a grid representation derived by using the…

The full analytical solution of the Schr\"{o}dinger equation for the hydrogen molecular ion $H_2^+$ (special case of the quantum tree-body problem with the Coulomb interaction) is obtained first. The solution shows that the total wave…

It is shown that the Dirac equation with the Coulomb potential can be solved using the algebra of the three spinor invariants of the Dirac equation without the involvement of the methods of supersymmetric quantum mechanics. The Dirac…

The Dirac equation for the Coulomb problem is restated by incorporating a nonlinear effective interaction into the Dirac Hamiltonian: one keeps the $1/r$ dependence for the Coulomb field, but the coupling constant is modified by a factor…

We focus here on a class of fourth-order parabolic equations that can be written as a system of second-order equations by introducing an auxiliary variable. We design a novel second-order fully discrete mixed finite element method to…

A numerical method for approximating weak solutions of an aggregation equation with degenerate diffusion is introduced. The numerical method consists of a stabilized finite element method together with a mass lumping technique and an extra…

We present the first full-potential method that solves the fully relativistic 4-component Dirac-Kohn-Sham equation for materials in the solid state within the framework of atom-centered Gaussian-type orbitals (GTOs). Our GTO-based method…

We present a linear scaling formulation for the solution of the all-electron Coulomb problem in crystalline solids. The resulting method is systematically improvable and well suited to large-scale quantum mechanical calculations in which…

This paper introduces a novel approach to approximate a broad range of reaction-convection-diffusion equations using conforming finite element methods while providing a discrete solution respecting the physical bounds given by the…

We present a computationally efficient relativistic formulation of the equation-of-motion coupled-cluster method for the double electron attachment problem. In this work, the exact two-component Hamiltonian within the atomic mean-field…