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Incremental solver for orbital‐free density functional theory
Author(s) -
Rousse François,
Redon Stéphane
Publication year - 2019
Publication title -
journal of computational chemistry
Language(s) - English
Resource type - Journals
SCImago Journal Rank - 0.907
H-Index - 188
eISSN - 1096-987X
pISSN - 0192-8651
DOI - 10.1002/jcc.25854
Subject(s) - density functional theory , computer science , solver , context (archaeology) , particle (ecology) , statistical physics , algorithm , computational science , mathematical optimization , physics , mathematics , quantum mechanics , biology , programming language , oceanography , geology , paleontology
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. © 2019 Wiley Periodicals, Inc.