๐”– Bobbio Scriptorium
โœฆ   LIBER   โœฆ

Ab-initio calculation of the charge and lattice modulation in BaBiO3

โœ Scribed by K. Kunc; R. Zeyher; A.I. Liechtenstein; M. Methfessel; O.K. Andersen


Publisher
Elsevier Science
Year
1991
Tongue
English
Weight
486 KB
Volume
80
Category
Article
ISSN
0038-1098

No coin nor oath required. For personal study only.


๐Ÿ“œ SIMILAR VOLUMES


The reliability of the point charge mode
โœ Pรฉter Surjรกn; Jรกnos G. รngyรกn ๐Ÿ“‚ Article ๐Ÿ“… 1994 ๐Ÿ› Elsevier Science ๐ŸŒ English โš– 667 KB

The reliability of modeling ions or polar molecules by point charges is investigated from the point of view of possible nonphysical variational distortions of the molecular wavefunction. Mathematical and observable-based criteria are given to monitor the extent of variational distortions. A model sy

Ab initio calculation of the inversion b
โœ A. Pipano; R.R. Gilman; C.F. Bender; I. Shavitt ๐Ÿ“‚ Article ๐Ÿ“… 1970 ๐Ÿ› Elsevier Science ๐ŸŒ English โš– 187 KB

configuration interaction calculation of the inversion barrier in ammonia. using an edended Slater-type basis set and including all singly and doubly excited configurations relative to the SCF confif;liration, indicates that as much as half the barrier may be due to correlation effects.