## Abstract We present a density functional for firstβprinciples 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
Introduction to Density-Functional Theory and ab-Initio Molecular Dynamics
β Scribed by Car, Roberto
- Publisher
- John Wiley and Sons
- Year
- 2002
- Tongue
- English
- Weight
- 630 KB
- Volume
- 21
- Category
- Article
- ISSN
- 1611-020X
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