Smeared Coulomb potential orbitals for the electron-nucleus mean field configuration interaction method

Application of A Distributed Nucleus Approximation In Grid Based Minimization of the Kohn-Sham Energy Functional

In the distributed nucleus approximation we represent the singular nucleus as smeared over a smallportion of a Cartesian grid. Delocalizing the nucleus allows us to solve the Poisson equation for theoverall electrostatic potential using a linear scaling multigrid algorithm.This work is done in the context of minimizing the Kohn-Sham energy functionaldirectly in real space with a multiscale approach. The efficacy of the approximation is illustrated bylocating the ground state density of simple one electron atoms and moleculesand more complicated multiorbital systems.

Coulomb oscillation in the hydrogen atom and molecule ion

Semiclassical oscillation of the electron through the nucleus of the H atom yields both the exact energy and the correct orbital angular momentum for l=0 quantum states. Similarly, electron oscillation through the nuclei of H2+ accounts for a stable molecule ion with energy close to the quantum mechanical solution. The small discrepancy arises from the neglect of the electron's wave nature.

从算子乘积展开解读库仑-薛定谔原子波函数的并合行为

Deciphering the coalescence behavior of Coulomb-Schrödinger atomic wave functions from an operator product expansion

本文从算子乘积展开角度重新研究库仑-薛定谔原子波函数的并合行为，以电子-核并合为例重现卡托尖点条件，并严格证明精确OPE关系，可推广至多粒子并合及相对论效应。