An optimization scheme for molecular dynamics simulations of radiation effects
β Scribed by H. Zhu; R.S. Averback
- Book ID
- 113284435
- Publisher
- Elsevier Science
- Year
- 1993
- Tongue
- English
- Weight
- 470 KB
- Volume
- 83
- Category
- Article
- ISSN
- 0168-583X
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π SIMILAR VOLUMES
Recently suggested improvements on molecular quadrature schemes are examined for use in ab initio molecular dynamics. The method is tested on three systems: the water molecule, its proton bound dimer H50~ and a hydrogen bound molecular complex of water. Significant savings over standard procedures f
tasks, which results in considerable CPU time savings. This method is based on selectively limiting the calculation of A method of optimizing molecular dynamics calculations is presented. The method employs multiple time steps across the computhe forces and the neighbor list updating, according to t