On the ground state of the interacting electron gas the density — functional theory
✍ Scribed by V.R. Shaginyan
- Publisher
- Elsevier Science
- Year
- 1985
- Tongue
- English
- Weight
- 213 KB
- Volume
- 55
- Category
- Article
- ISSN
- 0038-1098
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📜 SIMILAR VOLUMES
A new method for calculating the ground state electron density of interacting molecules is presented. The supermolecule electron density is obtained using an iterative procedure. At each step the electron density of one molecule is calculated using previously introduced Kohn-Sham equations with cons
Density Functional Theory (DFT) studies on the ground state of N03(2A'2) radical and the first triplet state of NO; cation ~~ ~ CAO, Xiao-Yan"($?&%) LI, Le-Minb(%%R) XU, G ~X i a n \* ( ~% % ) "State Key Laboratory for Structurd Chemistry of Unstable and Stuble S p c k , Instit& of Chmktry, Chime Ac
The ability of approximate Density Functional Theory to calculate molecular electron affinities has been probed by a series of calculations on the hydrides CH,,, NH2, OH, and HC, as well as the multibonded species CN, BO, N1, OCN, and NO,. The simple Hartree-Fock Slater scheme lacks dynamic correlat