Incremental solver for orbital-free density functional theory

被引：2

作者：

Rousse, Francois ^{[1
]}

Redon, Stephane ^{[1
]}

机构：

[1] Univ Grenoble Alpes, INRIA, CNRS, Grenoble INP,LJK, F-38000 Grenoble, France

来源：

JOURNAL OF COMPUTATIONAL CHEMISTRY | 2019年 / 40卷 / 23期

基金：

欧洲研究理事会;

关键词：

ab-initio molecular dynamic; orbital-free DFT; real-space finite-differences; adaptively restrained particle simulations; incremental algorithm; KINETIC-ENERGY FUNCTIONALS; MOLECULAR-DYNAMICS; FORMULATION; MECHANICS; ALUMINUM; EQUATION;

D O I：

10.1002/jcc.25854

中图分类号：

O6 [化学];

学科分类号：

0703 ;

摘要：

First-principle calculations are still a challenge since they require a great amount of computational time. In this article, we introduce a new algorithm to perform orbital-free density functional theory (OF-DFT) calculations. Our new algorithm focuses computational efforts on important parts of the particle system, which, in the context of adaptively restrained particle simulations (ARPS) allows us to accelerate particle simulations. (c) 2019 Wiley Periodicals, Inc.

引用

页码：2013 / 2027

页数：15

共 50 条

[1] Orbital-free tensor density functional theory
Ovchinnikov, IV
Neuhauser, D
JOURNAL OF CHEMICAL PHYSICS, 2006, 124 (02):
[2] Orbital-free spherical density functional theory
Ágnes Nagy
Letters in Mathematical Physics, 2022, 112
[3] Orbital-free spherical density functional theory
Nagy, Agnes
LETTERS IN MATHEMATICAL PHYSICS, 2022, 112 (05)
[4] Orbital-corrected orbital-free density functional theory
Wang, Yan Alexander
Zhou, Baojing
ABSTRACTS OF PAPERS OF THE AMERICAN CHEMICAL SOCIETY, 2007, 233 : 301 - 301
[5] Orbital-corrected orbital-free density functional theory
Zhou, BJ
Wang, YA
JOURNAL OF CHEMICAL PHYSICS, 2006, 124 (08):
[6] Orbital-corrected orbital-free density functional theory
Zhou, Baojing
Wang, Yan Alexander
ABSTRACTS OF PAPERS OF THE AMERICAN CHEMICAL SOCIETY, 2006, 231
[7] Orbital-free density functional theory for materials research
Witt, William C.
del Rio, Beatriz G.
Dieterich, Johannes M.
Carter, Emily A.
JOURNAL OF MATERIALS RESEARCH, 2018, 33 (07) : 777 - 795
[8] An alternative derivation of orbital-free density functional theory
Thompson, Russell B.
JOURNAL OF CHEMICAL PHYSICS, 2019, 150 (20):
[9] Automatic differentiation for orbital-free density functional theory
Tan, Chuin Wei
Pickard, Chris J. J.
Witt, William C. C.
JOURNAL OF CHEMICAL PHYSICS, 2023, 158 (12):
[10] Recent progress in orbital-free density functional theory
Carter, Emily A.
ABSTRACTS OF PAPERS OF THE AMERICAN CHEMICAL SOCIETY, 2012, 243

← 1 2 3 4 5 →