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

[31] Semilocal Pauli-Gaussian Kinetic Functionals for Orbital-Free Density Functional Theory Calculations of Solids
Constantin, Lucian A.
Fabiano, Eduardo
Della Sala, Fabio
JOURNAL OF PHYSICAL CHEMISTRY LETTERS, 2018, 9 (15): : 4385 - 4390
[32] Globally-Optimized Local Pseudopotentials for (Orbital-Free) Density Functional Theory Simulations of Liquids and Solids
del Rio, Beatriz G.
Dieterich, Johannes M.
Carter, Emily A.
JOURNAL OF CHEMICAL THEORY AND COMPUTATION, 2017, 13 (08) : 3684 - 3695
[33] Introducing PROFESS 3.0: An advanced program for orbital-free density functional theory molecular dynamics simulations
Chen, Mohan
Xia, Junchao
Huang, Chen
Dieterich, Johannes M.
Hung, Linda
Shin, Ilgyou
Carter, Emily A.
COMPUTER PHYSICS COMMUNICATIONS, 2015, 190 : 228 - 230
[34] Orbital-Free Density-Functional Theory Simulations of the Dynamic Structure Factor of Warm Dense Aluminum
White, T. G.
Richardson, S.
Crowley, B. J. B.
Pattison, L. K.
Harris, J. W. O.
Gregori, G.
PHYSICAL REVIEW LETTERS, 2013, 111 (17)
[35] Effect of cell size on the energetics of vacancies in aluminum studied via orbital-free density functional theory
Radhakrishnan, Balachandran
Gavini, Vikram
PHYSICAL REVIEW B, 2010, 82 (09)
[36] Higher-order finite-difference formulation of periodic Orbital-free Density Functional Theory
Ghosh, Swarnava
Suryanarayana, Phanish
JOURNAL OF COMPUTATIONAL PHYSICS, 2016, 307 : 634 - 652
[37] Kohn-Sham accuracy from orbital-free density functional theory via Δ-machine learning
Kumar, Shashikant
Jing, Xin
Pask, John E.
Medford, Andrew J.
Suryanarayana, Phanish
JOURNAL OF CHEMICAL PHYSICS, 2023, 159 (24)
[38] Two-temperature warm dense hydrogen as a test of quantum protons driven by orbital-free density functional theory electronic forces
Kang, Dongdong
Luo, Kai
Runge, Keith
Trickey, S. B.
MATTER AND RADIATION AT EXTREMES, 2020, 5 (06)
[39] Efficient single-grid and multi-grid solvers for real-space orbital-free density functional theory
Bu, Ling-Ze
Wang, Wei
COMPUTER PHYSICS COMMUNICATIONS, 2023, 290
[40] Extended Lagrangian Born-Oppenheimer molecular dynamics for orbital-free density-functional theory and polarizable charge equilibration models
Niklasson, Anders M. N.
JOURNAL OF CHEMICAL PHYSICS, 2021, 154 (05)

← 1 2 3 4 5 →