𝔖 Bobbio Scriptorium
✦   LIBER   ✦

Ensemble Density-Functional Theory for Ab Initio Molecular Dynamics of Metals and Finite-Temperature Insulators

✍ Scribed by Marzari, Nicola; Vanderbilt, David; Payne, M. C.


Book ID
118116288
Publisher
The American Physical Society
Year
1997
Tongue
English
Weight
228 KB
Volume
79
Category
Article
ISSN
0031-9007

No coin nor oath required. For personal study only.


πŸ“œ SIMILAR VOLUMES


Density functional theory for efficient
✍ Jean-Luc Fattebert; FranΓ§ois Gygi πŸ“‚ Article πŸ“… 2002 πŸ› John Wiley and Sons 🌐 English βš– 144 KB

## 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