๐”– Bobbio Scriptorium
โœฆ   LIBER   โœฆ

Excitations in a generalized density functional theory

โœ Scribed by L. Fritsche


Publisher
Elsevier Science
Year
1991
Tongue
English
Weight
669 KB
Volume
172
Category
Article
ISSN
0921-4526

No coin nor oath required. For personal study only.


๐Ÿ“œ SIMILAR VOLUMES


Excited states in density functional the
โœ ร. Nagy ๐Ÿ“‚ Article ๐Ÿ“… 1998 ๐Ÿ› John Wiley and Sons ๐ŸŒ English โš– 305 KB ๐Ÿ‘ 1 views

Density functional theory for a single excited state is presented using Kato's theorem and the concept of adiabatic connection. The degenerate case is also detailed. The optimized potential method is generalized. The generalized Krieger, Li, and ลฝ . Iafrate KLI approximation is derived.

General hybrid density functional theory
โœ Garnet Kin-Lic Chan ๐Ÿ“‚ Article ๐Ÿ“… 1998 ๐Ÿ› John Wiley and Sons ๐ŸŒ English โš– 137 KB ๐Ÿ‘ 1 views

We generalize hybrid density functional theory to finite temperatures. We find that the internal potential generated by the orbital functionals leads to complications in the statistical mechanics of the reference system and the self-consistent procedure to obtain the density.

Description of core excitations by time-
โœ Yutaka Imamura; Takao Otsuka; Hiromi Nakai ๐Ÿ“‚ Article ๐Ÿ“… 2007 ๐Ÿ› John Wiley and Sons ๐ŸŒ English โš– 143 KB ๐Ÿ‘ 1 views

## Abstract Timeโ€dependent density functional theory (TDDFT) is employed to investigate exchangeโ€correlationโ€functional dependence of the vertical coreโ€excitation energies of several molecules including H, C, N, O, and F atoms. For the local density approximation (LDA), generalized gradient approxi