Journal
CHEMICAL PHYSICS LETTERS
Volume 490, Issue 1-3, Pages 102-108Publisher
ELSEVIER SCIENCE BV
DOI: 10.1016/j.cplett.2010.03.012
Keywords
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Funding
- Ministry of Education, Culture, Sports, Science and Technology (MEXT), Japan [18066016]
- Waseda University [2009B-102]
- Grants-in-Aid for Scientific Research [18066016] Funding Source: KAKEN
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We propose a novel acceleration method for self-consistent-field calculations in direct ab initio molecular dynamics/Monte Carlo (AIMD/AIMC) simulations and geometry optimization. This acceleration method, so-called LSMO, predicts an initial guess of molecular orbitals (MOs) for the next simulation step by using the geometric information with the least-squares technique. Numerical tests confirm that the LSMO method is both effective and feasible in the AIMD/AIMC simulations and geometry optimization. (C) 2010 Elsevier B.V. All rights reserved.
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