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

DOI10.1016/J.CPC.2015.11.004zbMath1351.82009arXiv1507.07373OpenAlexW966049151WikidataQ62680969 ScholiaQ62680969MaRDI QIDQ2374017

Chuanxun Su, Shoutao Zhang, Quan Li, Xuecheng Shao, Maosheng Miao, Yuan-Yuan Zhou, Hui Wang, Wenhui Mi, Yanming Ma, Li-jun Zhang, Yan-Chao Wang

Publication date: 14 December 2016

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

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

zbMATH Keywords

orbital-free density functional theoryquantum mechanicallocal pseudopotentialsreal-space representations

Mathematics Subject Classification ID

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

Related Items (3)

CONUNDrum: a program for orbital-free density functional theory calculations ⋮ Efficient single-grid and multi-grid solvers for real-space orbital-free density functional theory ⋮ eQE 2.0: subsystem DFT beyond GGA functionals

Uses Software

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• BRENT
• ATLAS

Cites Work

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• Introducing PROFESS 3.0: an advanced program for orbital-free density functional theory molecular dynamics simulations
• 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
• A spectrum slicing method for the Kohn-Sham problem
• Issues and challenges in orbital-free density functional calculations
• Generation of Finite Difference Formulas on Arbitrarily Spaced Grids
• Multigrid Methods for Differential Eigenproblems
• Multi-Level Adaptive Solutions to Boundary-Value Problems
• Recent Progress in Orbital-free Density Functional Theory
• Electronic Structure

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