Second order kinetic Kohn-Sham lattice model

TL;DR

This paper introduces a semi-implicit second order correction scheme for the kinetic Kohn-Sham lattice model, demonstrating improved accuracy in atomic and molecular simulations and discussing pseudopotential applicability.

Contribution

A novel semi-implicit second order correction scheme for the kinetic Kohn-Sham lattice model is proposed, enhancing simulation accuracy for atoms and molecules.

Findings

Accurate exchange-correlation energy calculations for atoms and dimers.

Successful simulation of ethane molecule with correct bond lengths.

Discussion on the applicability of pseudopotentials in the lattice approach.

Abstract

In this work we introduce a new semi-implicit second order correction scheme to the kinetic Kohn-Sham lattice model. The new approach is validated by performing realistic exchange-correlation energy calculations of atoms and dimers of the first two rows of the periodic table finding good agreement with the expected values. Additionally we simulate the ethane molecule where we recover the bond lengths and compare the results with standard methods. Finally, we discuss the current applicability of pseudopotentials within the lattice kinetic Kohn-Sham approach.