B-spline one-center method for molecular Hartree-Fock calculations

TL;DR

This paper presents a novel B-spline one-center method in spherical coordinates for molecular Hartree-Fock calculations, improving convergence and accurately representing bound and continuum states, with applications to ionization dynamics in intense laser fields.

Contribution

The paper introduces a B-spline based one-center approach in spherical coordinates for molecular Hartree-Fock calculations, enhancing convergence and state representation.

Findings

Improved convergence for diatomic molecules.

Effective representation of bound and continuum states.

Application to ionization dynamics in intense laser fields.

Abstract

We introduce one-center method in spherical coordinates to carry out Hartree-Fock calculations. Both the radial wave function and the angular wave function are expanded by B-splines, and the radial knots and angular knots are adjusted to deal with cusps properly, resulting in the significant improvement of convergence for several typical closed-shell diatomic molecules. B-splines could represent both the bound state and continuum state wave function properly, and the present approach has been applied to investigating ionization dynamics for H$_2$ in the intense laser field adopting single-active-electron model.