期刊
JOURNAL OF CHEMICAL PHYSICS
卷 152, 期 16, 页码 -出版社
AMER INST PHYSICS
DOI: 10.1063/5.0005074
关键词
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资金
- World Premier International Research Centre Initiative (WPI Initiative) on Materials Nanoarchitectonics (MANA), Exploratory Challenge on Post-K computer by MEXT
- JSPS [18H01143, 17H05224, 15H01052]
- BBSRC [BB/H024217/1]
- RIKEN Advanced Institute for Computational Science through the HPCI System Research project [hp160129, hp170264, hp180175, hp180226, hp190096]
- EPSRC [EP/P020194, EP/P022561/1, EP/K013564/1]
- BBSRC [BB/H024271/1] Funding Source: UKRI
- EPSRC [EP/P022561/1, EP/P020194/1] Funding Source: UKRI
- Grants-in-Aid for Scientific Research [17H05224, 18H01143, 15H01052] Funding Source: KAKEN
We survey the underlying theory behind the large-scale and linear scaling density functional theory code, conquest, which shows excellent parallel scaling and can be applied to thousands of atoms with diagonalization and millions of atoms with linear scaling. We give details of the representation of the density matrix and the approach to finding the electronic ground state and discuss the implementation of molecular dynamics with linear scaling. We give an overview of the performance of the code, focusing in particular on the parallel scaling, and provide examples of recent developments and applications.
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