The Wavefunction Optimization with DIIS in CPMD
碩士 === 國立交通大學 === 應用數學系所 === 95 === CPMD (Car-Parrinello Molecular Dynamics simulations) is a program used to calculate the energy or properties of a systems with atoms or molecules. In this paper, we introduce the fundamental work of CPMD — Wavefunction Optimizations, and interpret the code of it....
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| Format: | Others |
| Language: | zh-TW |
| Published: |
2007
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| Online Access: | http://ndltd.ncl.edu.tw/handle/94597377318201502699 |