期刊
THEORETICAL CHEMISTRY ACCOUNTS
卷 125, 期 3-6, 页码 471-479出版社
SPRINGER
DOI: 10.1007/s00214-009-0653-6
关键词
Wavelet; Local refinement; Resolution level; Nuclear and electron-electron cusp; Adaptive algorithm
资金
- Bolyai Janos Research Foundation
- National Office of Research and Technology (NKTH, Hungary) [MX-16/2007]
The possibilities for reducing the necessary computation power in wavelet-based electronic structure calculations are studied. The expansion of the expectation values of energy operators, the integrals of basis functions are mostly system-independent, consequently it is not necessary to compute them in each calculations. Fixed building blocks, such as a parameterized expansion of the nuclear and electron-electron cusp can reduce the amount of necessary calculation. An algorithm for local expansion refinement is also given. It is possible to determine the significant expansion coefficients of a high resolution level without solving the Schrodinger equation using only lower resolution results.
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