ATLAS: a real-space finite-difference implementation of orbital-free density functional theory

DOI10.1016/J.CPC.2015.11.004zbMATH Open1351.82009arXiv1507.07373OpenAlexW966049151WikidataQ62680969 ScholiaQ62680969MaRDI QIDQ2374017FDOQ2374017

Authors: Wenhui Mi, Xuecheng Shao, Chuanxun Su, Yuan-Yuan Zhou, Shoutao Zhang, Quan Li, Hui Wang, M. S. Miao, Yanming Ma, Lijun Zhang, Yan-Chao Wang 

Publication date: 14 December 2016

Published in: Computer Physics Communications (Search for Journal in Brave)

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 Al${}_3$Mg. The test results show that our implementation can achieve high accuracy, efficiency, and numerical stability for large-scale simulations.

Full work available at URL: https://arxiv.org/abs/1507.07373

Recommendations

• Higher-order finite-difference formulation of periodic orbital-free density functional theory
• Introducing PROFESS 3.0: an advanced program for orbital-free density functional theory molecular dynamics simulations
• Augmented Lagrangian formulation of orbital-free density functional theory
• Quasi-continuum orbital-free density-functional theory: a route to multi-million atom non-periodic DFT calculation
• Electronic Structure Calculations at Macroscopic Scales using Orbital-Free DFT

zbMATH Keywords

orbital-free density functional theoryquantum mechanicallocal pseudopotentialsreal-space representations

Mathematics Subject Classification ID

Finite difference methods for boundary value problems involving PDEs (65N06) Quantum equilibrium statistical mechanics (general) (82B10)

Cites Work

• Numerical recipes. The art of scientific computing.
• Title not available (Why is that?)
• Multi-Level Adaptive Solutions to Boundary-Value Problems
• Generation of Finite Difference Formulas on Arbitrarily Spaced Grids
• Introducing PROFESS 3.0: an advanced program for orbital-free density functional theory molecular dynamics simulations
• Electronic Structure
• Multigrid Methods for Differential Eigenproblems
• A spectrum slicing method for the Kohn-Sham problem
• Title not available (Why is that?)
• Introducing \texttt{PROFESS 2.0}: a parallelized, fully linear scaling program for orbital-free density functional theory calculations
• Ewald summation techniques in perspective: A survey
• Issues and challenges in orbital-free density functional calculations
• Recent progress in orbital-free density functional theory

Cited In (8)

• Efficient single-grid and multi-grid solvers for real-space orbital-free density functional theory
• eQE 2.0: subsystem DFT beyond GGA functionals
• Higher-order finite-difference formulation of periodic orbital-free density functional theory
• Introducing PROFESS 3.0: an advanced program for orbital-free density functional theory molecular dynamics simulations
• Multiconfiguration electron density function for the \texttt{ATSP}2K-package
• Augmented Lagrangian formulation of orbital-free density functional theory
• Quasi-continuum orbital-free density-functional theory: a route to multi-million atom non-periodic DFT calculation
• CONUNDrum: a program for orbital-free density functional theory calculations

Uses Software

• ATLAS
• BRENT
• ATLAS

This page was built for publication: ATLAS: a real-space finite-difference implementation of orbital-free density functional theory

Report a bug (only for logged in users!)Click here to report a bug for this page (MaRDI item Q2374017)