𝔖 Bobbio Scriptorium
✦   LIBER   ✦

Local moments, electron correlation and density functional theory

✍ Scribed by J. C. Stoddart; N. H. March; D. Wiid


Publisher
John Wiley and Sons
Year
2009
Tongue
English
Weight
641 KB
Volume
5
Category
Article
ISSN
0020-7608

No coin nor oath required. For personal study only.


πŸ“œ SIMILAR VOLUMES


Molecular dipole moments calculated with
✍ A.A. Rashin; L. Young; I.A. Topol; S.K. Burt πŸ“‚ Article πŸ“… 1994 πŸ› Elsevier Science 🌐 English βš– 536 KB

Molecular dipole moments (MDM) of 32 molecules calculated with density functional (DFT) and Hartree-Fock (HF) methods are compared and analyzed. We found that calculations with DFT using a DZVPD (double-zeta plus polarization in valence orbitals and diffuse d functions on heavy atoms) basis set curr

Density functional study of atomic elect
✍ N. A. Cordero; J. A. Alonso πŸ“‚ Article πŸ“… 1997 πŸ› John Wiley and Sons 🌐 English βš– 164 KB πŸ‘ 2 views

We present in this work self-consistent density functional theory DFT calculations on atomic electron affinities performed with nonlocal exchange and a local Coulomb correlation functionals. The exchange functionals are the weighted spin-density Ε½ . Ε½ . approximation WSDA symmetrized following the i

The local orbital energy and density fun
✍ Ralph G. Pearson; William E. Palke πŸ“‚ Article πŸ“… 1990 πŸ› John Wiley and Sons 🌐 English βš– 398 KB

## Abstract From the viewpoint of density functional theory, an expression is derived which improves the average energy of a trial density. Applications to atoms and molecules are made using wave function methods and are based on properties of the variance, which is defined as \documentclass{articl

Exchange and correlation energy in densi
✍ R. K. Nesbet πŸ“‚ Article πŸ“… 2000 πŸ› John Wiley and Sons 🌐 English βš– 352 KB πŸ‘ 2 views

Several different versions of density functional theory (DFT) that satisfy Hohenberg-Kohn theorems are characterized by different definitions of a reference or model state determined by an N-electron ground state. A common formalism is developed in which exact Kohn-Sham equations are derived for sta

Exchangeβ€”correlation potential and excit
✍ Pratim K. Chattaraj; Swapan K. Ghosh; Shubin Liu; Robert G. Parr πŸ“‚ Article πŸ“… 1996 πŸ› John Wiley and Sons 🌐 English βš– 545 KB

The exchange-correlation potential associated with excited-state density functional theory is studied numerically using accurate electron densities for ground and excited states of He, Be, Ne, Mg, and Ar. The long-range and short-range behaviors of this potential are discussed. First-excitation ener