Gaussian and plane-wave mixed density fitting for periodic systems

TL;DR

This paper presents a novel mixed density fitting approach combining Gaussian and plane-wave bases to improve the efficiency and accuracy of electron repulsion integral evaluations in periodic systems, facilitating advanced electronic structure calculations.

Contribution

The paper introduces a new mixed density fitting scheme that integrates Gaussian and plane-wave bases for periodic systems, enhancing computational efficiency and accuracy.

Findings

Enables efficient all-electron Gaussian-based periodic DFT and Hartree-Fock calculations.

Improves accuracy of electron repulsion integral evaluations in crystalline systems.

Provides a practical approach for large-scale periodic electronic structure computations.

Abstract

We introduce a mixed density fitting scheme that uses both a Gaussian and a plane-wave fitting basis to accurately evaluate electron repulsion integrals in crystalline systems. We use this scheme to enable efficient all-electron Gaussian based periodic density functional and Hartree-Fock calculations.