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

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