Timesaving Double-Grid Method for Real-Space Electronic-Structure Calculations

TL;DR

This paper introduces a double-grid real-space method that accelerates electronic-structure calculations near nuclei while maintaining accuracy, eliminating Pulay forces, and effectively computing atomic and molecular properties.

Contribution

The paper proposes a novel double-grid technique for real-space electronic-structure calculations that reduces computational overhead and avoids Pulay forces, enhancing efficiency and accuracy.

Findings

Significant reduction in integral computation time.

No Pulay forces introduced by the method.

Successful calculation of atomic and molecular properties.

Abstract

We present a simple and efficient technique in ab initio electronic-structure calculation utilizing real-space double-grid with a high density of grid points in the vicinity of nuclei. This technique promises to greatly reduce the overhead for performing the integrals that involves non-local parts of pseudopotentials, with keeping a high degree of accuracy. Our procedure gives rise to no Pulay forces, unlike other real-space methods using adaptive coordinates. Moreover, we demonstrate the potential power of the method by calculating several properties of atoms and molecules.