## Abstract We present a density functional for first‐principles 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
✦ LIBER ✦
The Gaussian and augmented-plane-wave density functional method for ab initio molecular dynamics simulations
✍ Scribed by Gerald Lippert; Jürg Hutter; Michele Parrinello
- Publisher
- Springer
- Year
- 1999
- Tongue
- English
- Weight
- 483 KB
- Volume
- 103
- Category
- Article
- ISSN
- 1432-2234
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A new method for calculating the solvation energy of an arbitrary shape solute is presented. In this method, the solvent is treated as a homogeneous dielectric medium with a cavity. The solvation energy is presented in the Hartree-Fock-Roothaan form, which can be incorporated into both molecular orb