๐”– Bobbio Scriptorium
โœฆ   LIBER   โœฆ

Calculation of some atomic properties by gradient corrected density functional method

โœ Scribed by P. Boschan; H. Gollisch

Publisher
Springer
Year
1990
Tongue
English
Weight
396 KB
Volume
17
Category
Article
ISSN
1434-6060

No coin nor oath required. For personal study only.

๐Ÿ“œ SIMILAR VOLUMES

Novel method of self-interaction correct
Novel method of self-interaction corrections in density functional calculations
โœ Urban Lundin; Olle Eriksson ๐Ÿ“‚ Article ๐Ÿ“… 2001 ๐Ÿ› John Wiley and Sons ๐ŸŒ English โš– 160 KB ๐Ÿ‘ 2 views

It is demonstrated that the commonly applied self-interaction correction (SIC) used in density functional theory does not remove all self-interaction. We present as an alternative a novel method that, by construction, is totally free from self-interaction. The method has the correct asymptotic 1/r d

Suitability of density functional method
Suitability of density functional methods for calculation of electrostatic properties
โœ Soliva, Robert; Orozco, Modesto; Luque, F. Javier ๐Ÿ“‚ Article ๐Ÿ“… 1997 ๐Ÿ› John Wiley and Sons ๐ŸŒ English โš– 234 KB ๐Ÿ‘ 2 views

A systematic analysis was performed on the suitability of the ลฝ . molecular electrostatic potential MEP and MEP-derived properties determined ลฝ . by means of density functional DFT methods. Attention was paid to the ลฝ . electrostatic potential ESP derived charges, the ESP and exact quantum mechanica

The calculation of clusters of alkali me
The calculation of clusters of alkali metals by the density functional method
โœ Yu.A. Borisov ๐Ÿ“‚ Article ๐Ÿ“… 1976 ๐Ÿ› Elsevier Science ๐ŸŒ English โš– 309 KB

The density functional due to Kixzhnits is used to calculate values of the equilibrium lattice parameters (a) and of the atomization energy (D) for alkali metals clusters M n (bee and fee structured Li clusters artd bee structured Na clusters), containing 9 to 100 atoms. The calculated values of a a

Accurate calculation of core-electron bi
Accurate calculation of core-electron binding energies by the density-functional method
โœ Delano P. Chong ๐Ÿ“‚ Article ๐Ÿ“… 1995 ๐Ÿ› Elsevier Science ๐ŸŒ English โš– 332 KB

Using a basis set of atomic natural orbitals of valence triple-zeta plus double polarization quality, the core-electron binding energies (CEBEs) ofHF, H20, N2 and CO were computed by the deMon density-functional program with a combined functional of Becke's exchange (B88 ) with Perdew's correlation