ATLAS: A Real-Space Finite-Difference Implementation of Orbital-Free Density Functional Theory
Abstract
Orbital-free density functional theory (OF-DFT) is a promising method for large-scale quantum mechanics simulation as it provides a good balance of accuracy and computational cost. Its applicability to large-scale simulations has been aided by progress in constructing kinetic energy functionals and local pseudopotentials. However, the widespread adoption of OF-DFT requires further improvement in its efficiency and robustly implemented software. Here we develop a real-space finite-difference method for the numerical solution of OF-DFT in periodic systems. Instead of the traditional self-consistent method, a powerful scheme for energy minimization is introduced to solve the Euler--Lagrange equation. Our approach engages both the real-space finite-difference method and a direct energy-minimization scheme for the OF-DFT calculations. The method is coded into the ATLAS software package and benchmarked using periodic systems of solid Mg, Al, and AlMg. The test results show that our implementation can achieve high accuracy, efficiency, and numerical stability for large-scale simulations.
Keywords
Cite
@article{arxiv.1507.07373,
title = {ATLAS: A Real-Space Finite-Difference Implementation of Orbital-Free Density Functional Theory},
author = {Wenhui Mi and Xuecheng Shao and Chuanxun Su and Yuanyuan Zhou and Shoutao Zhang and Quan Li and Hui Wang and Lijun Zhang and Maosheng Miao and Yanchao Wang and Yanming Ma},
journal= {arXiv preprint arXiv:1507.07373},
year = {2016}
}