期刊
JOURNAL OF CHEMICAL PHYSICS
卷 152, 期 19, 页码 -出版社
AIP Publishing
DOI: 10.1063/5.0007045
关键词
-
资金
- European Research Council (ERC) [716142]
- ERC [277910]
- Swiss National Science Foundation in the form of Ambizione Grant [PZ00P2_174227]
- Natural Sciences and Engineering Research Council of Canada (NSERC) [RGPIN-2016-0505]
- Paderborn University's research award for GreenIT
- German Research Foundation (DFG) [PL 595/2-1]
- Department of Energy's Basic Energy Sciences, Chemical Sciences, Geosciences, and Biosciences Division
- embedded CSE programme of the ARCHER UK National Supercomputing Service [eCSE03-011, eCSE06-6, eCSE08-9, eCSE13-17]
- EPSRC [EP/P022235/1]
- CoE MaX [824143]
- Swiss Platform For Advanced Scientific Computing (PASC)
- National Centre of Competence in Research (NCCR) MARVEL
- Swiss National Science Foundation (SNF) [PZ00P2_174227] Funding Source: Swiss National Science Foundation (SNF)
- European Research Council (ERC) [277910] Funding Source: European Research Council (ERC)
- EPSRC [EP/P022235/1] Funding Source: UKRI
CP2K is an open source electronic structure and molecular dynamics software package to perform atomistic simulations of solid-state, liquid, molecular, and biological systems. It is especially aimed at massively parallel and linear-scaling electronic structure methods and state-of-the-art ab initio molecular dynamics simulations. Excellent performance for electronic structure calculations is achieved using novel algorithms implemented for modern high-performance computing systems. This review revisits the main capabilities of CP2K to perform efficient and accurate electronic structure simulations. The emphasis is put on density functional theory and multiple post-Hartree-Fock methods using the Gaussian and plane wave approach and its augmented all-electron extension.
作者
我是这篇论文的作者
点击您的名字以认领此论文并将其添加到您的个人资料中。
推荐
暂无数据