Smeared Coulomb potential orbitals for the electron-nucleus mean field configuration interaction method
Chemical Physics
2018-08-13 v2 Quantum Physics
Abstract
We propose to use the eigenfunctions of a one-electron model Hamiltonian to perform electron-nucleus mean field configuration interaction (EN-MFCI) calculations. The potential energy of our model Hamiltonian corresponds to the Coulomb potential of an infinite wire with charge distributed according to a Gaussian function. The time independent \sch equation for this Hamiltonian is solved perturbationally in the limit of small amplitude vibration (Gaussian function width close to zero).
Cite
@article{arxiv.1706.04481,
title = {Smeared Coulomb potential orbitals for the electron-nucleus mean field configuration interaction method},
author = {Patrick Cassam-Chenaï and Gilles Lebeau},
journal= {arXiv preprint arXiv:1706.04481},
year = {2018}
}