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Efficient Formalism for Large-Scale Ab Initio Molecular Dynamics based on Time-Dependent Density Functional Theory

✍ Scribed by Alonso, J. L.; Andrade, X.; Echenique, P.; Falceto, F.; Prada-Gracia, D.; Rubio, A.


Book ID
118249433
Publisher
The American Physical Society
Year
2008
Tongue
English
Weight
290 KB
Volume
101
Category
Article
ISSN
0031-9007

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Density functional theory for efficient
✍ Jean-Luc Fattebert; François Gygi 📂 Article 📅 2002 🏛 John Wiley and Sons 🌐 English ⚖ 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