We introduce error weighting functions into the perturbative Monte Carlo method for use with a hybrid ab initio quantum Ε½ . mechanicsrmolecular mechanics QMrMM potential. The perturbative Monte Carlo approach introduced earlier provides a means to reduce the number of full SCF calculations in simula
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Tally efficiency analysis for Monte Carlo Wielandt method
β Scribed by Hyung Jin Shim; Chang Hyo Kim
- Publisher
- Elsevier Science
- Year
- 2009
- Tongue
- English
- Weight
- 474 KB
- Volume
- 36
- Category
- Article
- ISSN
- 0306-4549
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