๐”– Bobbio Scriptorium
โœฆ   LIBER   โœฆ

Incorporating density functional potential in classical molecular dynamics simulation

โœ Scribed by Hao Hu; Haiyan Liu; Yunyu Shi


Book ID
105645609
Publisher
Springer
Year
1999
Tongue
English
Weight
118 KB
Volume
44
Category
Article
ISSN
1001-6538

No coin nor oath required. For personal study only.


๐Ÿ“œ SIMILAR VOLUMES


Density functional theory for efficient
โœ Jean-Luc Fattebert; Franรงois Gygi ๐Ÿ“‚ Article ๐Ÿ“… 2002 ๐Ÿ› John Wiley and Sons ๐ŸŒ English โš– 144 KB

## Abstract We present a density functional for firstโ€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

Optimized molecular integration schemes
โœ Volker Termath; Joachim Sauer ๐Ÿ“‚ Article ๐Ÿ“… 1996 ๐Ÿ› Elsevier Science ๐ŸŒ English โš– 576 KB

Recently suggested improvements on molecular quadrature schemes are examined for use in ab initio molecular dynamics. The method is tested on three systems: the water molecule, its proton bound dimer H50~ and a hydrogen bound molecular complex of water. Significant savings over standard procedures f