๐”– Bobbio Scriptorium
โœฆ   LIBER   โœฆ

Acceleration schemes for ab initio molecular-dynamics simulations and electronic-structure calculations

โœ Scribed by Tassone, F.; Mauri, F.; Car, R.


Book ID
118010964
Publisher
The American Physical Society
Year
1994
Tongue
English
Weight
728 KB
Volume
50
Category
Article
ISSN
1098-0121

No coin nor oath required. For personal study only.


๐Ÿ“œ SIMILAR VOLUMES


One-Dimensional Intercalation Compound 2
โœ Eliseo Ruiz; Michael C. Payne ๐Ÿ“‚ Article ๐Ÿ“… 1998 ๐Ÿ› John Wiley and Sons ๐ŸŒ English โš– 272 KB ๐Ÿ‘ 3 views

The bonding and dynamic behavior of the one-dimensional intercalation compound 2 HgS ยดSnBr 2 and its solid-state precursors HgS and SnBr 2 have been analyzed by means of pseudopotential plane wave calculations. Molecular dynamics simulations for the cinnabar HgS structure show large fluctuations of

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

Ab-initio electronic structure calculati
โœ A. Szajek ๐Ÿ“‚ Article ๐Ÿ“… 2006 ๐Ÿ› John Wiley and Sons ๐ŸŒ English โš– 397 KB

## Abstract Recently synthesized compounds Pr~3~Co~13~B~2~ and Pr~5~Co~19~B~6~ belong to the R~m+n~Co~5m+3n~B~2n~ family with (m = 2, n = 1) and (m = 2, n = 3), respectively. They are studied because of their possible use as permanent magnets. The electronic structure is investigated by the tight

Filler-reduced phonon conductivity of th
โœ Baoling Huang; Massoud Kaviany ๐Ÿ“‚ Article ๐Ÿ“… 2010 ๐Ÿ› Elsevier Science ๐ŸŒ English โš– 932 KB

The phonon conductivities of CoSb 3 and its Ba-filled structure Ba x (CoSb 3 ) 4 are investigated using first-principle calculations and molecular dynamics (MD) simulations, along with the Green-Kubo theory. The effects of fillers on the reduction of the phonon conductivity of filled skutterudites a