Adaptive local basis set for Kohn-Sham density functional theory in a discontinuous Galerkin framework I: Total energy calculation

TL;DR

This paper introduces an adaptive local basis set within a discontinuous Galerkin framework for Kohn-Sham density functional theory, achieving high accuracy with fewer basis functions per atom in large systems.

Contribution

A novel discretization scheme that adaptively constructs localized basis functions capturing orbital oscillations and environmental effects, reducing basis size while maintaining accuracy.

Findings

Achieves less than 1meV accuracy in total energy calculations.

Uses only 4 to 40 basis functions per atom.

Handles systems with thousands of atoms efficiently.

Abstract

Kohn-Sham density functional theory is one of the most widely used electronic structure theories. In the pseudopotential framework, uniform discretization of the Kohn-Sham Hamiltonian generally results in a large number of basis functions per atom in order to resolve the rapid oscillations of the Kohn-Sham orbitals around the nuclei. Previous attempts to reduce the number of basis functions per atom include the usage of atomic orbitals and similar objects, but the atomic orbitals generally require fine tuning in order to reach high accuracy. We present a novel discretization scheme that adaptively and systematically builds the rapid oscillations of the Kohn-Sham orbitals around the nuclei as well as environmental effects into the basis functions. The resulting basis functions are localized in the real space, and are discontinuous in the global domain. The continuous Kohn-Sham orbitals and the electron density are evaluated from the discontinuous basis functions using the discontinuous Galerkin (DG) framework. Our method is implemented in parallel and the current implementation is able to handle systems with at least thousands of atoms. Numerical examples indicate that our method can reach very high accuracy (less than 1meV) with a very small number ($4\sim 40$) of basis functions per atom.