๐”– Bobbio Scriptorium
โœฆ   LIBER   โœฆ

On the use of projection operators in molecular dynamics

โœ Scribed by M. Sanquer; J. L. Baudour; J. C. Messager

Publisher
Springer
Year
1976
Tongue
English
Weight
256 KB
Volume
42
Category
Article
ISSN
1432-2234

No coin nor oath required. For personal study only.

๐Ÿ“œ SIMILAR VOLUMES

On the use of the Verlet neighbor list i
On the use of the Verlet neighbor list in molecular dynamics
โœ Ariel A. Chialvo; Pablo G. Debenedetti ๐Ÿ“‚ Article ๐Ÿ“… 1990 ๐Ÿ› Elsevier Science ๐ŸŒ English โš– 799 KB

This paper addresses the automatic update of the Verlet neighbor list for use in molecular dynamics simulations. We investigate the effects of density, temperature, time step, system size and molecular geometry upon the optimum neighbor list radius, update frequency, and timing of an explicitly vect

Treatment of symmetry in MO calculations
Treatment of symmetry in MO calculations. II. Numerical projection operators for molecular orbitals
โœ H. H. Jaffรฉ ๐Ÿ“‚ Article ๐Ÿ“… 1988 ๐Ÿ› John Wiley and Sons ๐ŸŒ English โš– 404 KB

This article describes the numerical application of projection operators to restore the symmetry of molecular orbitals in self-consistent field (SCF) calculations when the symmetry is lost because of degeneracy or near degeneracy. The application of projection operators is particularly useful in cas