Incorporating density functional potential in classical molecular dynamics simulation
โ Scribed by Hao Hu; Haiyan Liu; Yunyu Shi
- Book ID
- 105645609
- Publisher
- Springer
- Year
- 1999
- Tongue
- English
- Weight
- 118 KB
- Volume
- 44
- Category
- Article
- ISSN
- 1001-6538
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๐ SIMILAR VOLUMES
## Abstract We present a density functional for firstโprinciples molecular dynamics simulations that includes the electrostatic effects of a continuous dielectric medium. It allows for numerical simulations of molecules in solution in a model polar solvent. We propose a smooth dielectric model func
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