𝔖 Bobbio Scriptorium
✦   LIBER   ✦

Recent Progress in Density Functional Theory and Its Applications

✍ Scribed by Seong-Gon Kim; Sungho Kim; Jeffery Houze


Publisher
John Wiley and Sons
Year
2007
Weight
11 KB
Volume
38
Category
Article
ISSN
0931-7597

No coin nor oath required. For personal study only.


πŸ“œ SIMILAR VOLUMES


Density functional theory without the Bo
✍ Y. Shigeta; H. Takahashi; S. Yamanaka; M. Mitani; H. Nagao; K. Yamaguchi πŸ“‚ Article πŸ“… 1998 πŸ› John Wiley and Sons 🌐 English βš– 339 KB πŸ‘ 2 views

A procedure for the calculation of molecular properties in the full quantum mechanical treatment is presented. We formulate the non-Born᎐Oppenheimer density functional theory and propose its numerical scheme. We numerically calculate Ž . the energy, particle densities, interparticle distance, and hy

Excited states in density functional the
✍ Á. Nagy πŸ“‚ Article πŸ“… 1998 πŸ› John Wiley and Sons 🌐 English βš– 305 KB πŸ‘ 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 Ε½ . Iafrate KLI approximation is derived.