期刊
CHEMICAL PHYSICS LETTERS
卷 463, 期 4-6, 页码 431-434出版社
ELSEVIER
DOI: 10.1016/j.cplett.2008.08.090
关键词
-
资金
- Next Generation Super Computing Project (Nanoscience Program)
- MEXT of Japan
A projector Monte Carlo method based on configuration state functions (PMC-CSF) is developed, which does not require the nodes of trial wave functions. The accuracy of the PMC-CSF method is systematically improved by increasing the number of walkers. As demonstrated by test applications to the H-4 and LiH systems, full-CI energies are obtainable as a limit for a given basis set. In addition, the PMC-CSF method is suitable for parallel calculations. (C) 2008 Elsevier B. V. All rights reserved.
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