It IS dcmonstratcd th.!t the ground-state atomic kinetic energy functlonal T[p] , wluxe p is the electron density, can bc computed to surprrsing accuracy from the truncated gradient cupanslon: T[p] = To[pJ + Tz [p] f Tq[pj, wrth To[p] = 1\_:(3n2)2'3 1~"~ dT. Tz[P] = +2 JW/J)~P-~ dr, and 'T,4 [p] giv
β¦ LIBER β¦
Relativistic gradient expansion of the kinetic energy density
β Scribed by E.K.U. Gross; R.M. Dreizler
- Publisher
- Elsevier Science
- Year
- 1981
- Tongue
- English
- Weight
- 311 KB
- Volume
- 81
- Category
- Article
- ISSN
- 0375-9601
No coin nor oath required. For personal study only.
π SIMILAR VOLUMES
Gradient expansion of the atomic kinetic
β
Wen-Ping Wang; Robert G. Parr; Danny R. Murphy; George A. Henderson
π
Article
π
1976
π
Elsevier Science
π
English
β 368 KB
Gradient expansion of the kinetic energy
β
Schweitzer, Ch. ;Dreizler, R. M.
π
Article
π
1985
π
Springer
π
English
β 338 KB
Behavior of the local kinetic energy in
β
Yu. A. Borisov; V. V. Surikov
π
Article
π
1981
π
SP MAIK Nauka/Interperiodica
π
English
β 227 KB
Analytical energy gradient evaluation in
β
Fan Wang; Lemin Li
π
Article
π
2002
π
John Wiley and Sons
π
English
β 101 KB
## Abstract The expressions of analytical energy gradients in density functional theory and their implementation in programs are reported. The evaluation of analytical energy gradients can be carried out in the fully 4βcomponent relativistic, approximate relativistic, and nonrelativistic density fu
Gradient expansion of the energy of atom
β
Yu. A. Borisov
π
Article
π
1979
π
SP MAIK Nauka/Interperiodica
π
English
β 316 KB
Gradient expansion of the Coulomb exchan
β
Gross, E. K. U. ;Dreizler, R. M.
π
Article
π
1981
π
Springer
π
English
β 279 KB