期刊
JOURNAL OF COMPUTATIONAL CHEMISTRY
卷 40, 期 23, 页码 2013-2027出版社
WILEY
DOI: 10.1002/jcc.25854
关键词
ab-initio molecular dynamic; orbital-free DFT; real-space finite-differences; adaptively restrained particle simulations; incremental algorithm
资金
- European Research Council [307629]
- European Research Council (ERC) [307629] Funding Source: European Research Council (ERC)
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.
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