2002/10/31 by Nicholas Choly, Efthimios Kaxiras
Chemistry · Materials Science · Physics and Astronomy · #Advanced Chemical Physics Studies #Advanced Physical and Chemical Molecular Interactions #Machine Learning in Materials Science #cond-mat.mtrl-sci
paper · pdf · doi:10.1103/physrevb.67.155101
6 pages, 3 figures
arxiv created 2003/01/17 · openalex publication_date 2003/04/01 · arxiv updated 2009/11/30 · openalex created_date 2025/10/10 · openalex updated_date 2026/07/28
We present efficient [O(NlnN)] methods for computing three quantities crucial to electronic structure calculations: the ionic potential, the electron-ion contribution to the Born-Oppenheimer forces, and the electron-ion contribution to the stress tensor. The present methods are applicable to calculations in which the electronic charge density is represented on a uniform grid in real space. They are particularly well suited for metallic extended systems, where other O(N) methodologies are not readily applicable. Based on a fast algorithm for determining the atomic structure factor, originally developed by Essmann et al. [J. Chem. Phys. 103, 8577 (1995)] for fast Ewald energy and force computation, the present methods involve approximations that can be systematically improved. The methods are tested on a representative metallic system (bulk Al), and their ability to simultaneously achieve high accuracy and efficiency is demonstrated.