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Threshold defect production in silicon determined by density functional theory molecular dynamics simulations

✍ Scribed by Holmström, E.; Kuronen, A.; Nordlund, K.

Book ID
124066935
Publisher
The American Physical Society
Year
2008
Tongue
English
Weight
287 KB
Volume
78
Category
Article
ISSN
1098-0121

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Density functional theory for efficient
Density functional theory for efficient ab initio molecular dynamics simulations in solution
✍ 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