𝔖 Bobbio Scriptorium
✦   LIBER   ✦

New exchange-correlation density functionals: The role of the kinetic-energy density

✍ Scribed by Boese, A. Daniel; Handy, Nicholas C.

Book ID
120167997
Publisher
American Institute of Physics
Year
2002
Tongue
English
Weight
720 KB
Volume
116
Category
Article
ISSN
0021-9606

No coin nor oath required. For personal study only.

πŸ“œ SIMILAR VOLUMES

Kinetic contribution to the correlation
Kinetic contribution to the correlation energy density: benchmark to Tc[n] energy functionals
✍ PΓ©ter SΓΌle πŸ“‚ Article πŸ“… 1996 πŸ› Elsevier Science 🌐 English βš– 677 KB

Since in density functional theory the classical form of the virial theorem does not hold due to the localization effect of exchange-correlation, it is important to investigate the kinetic contribution to correlation. Nearly exact tc([n]; r) kinetic contributions to the correlation energy densities

Further evidence of the conjoint correct
Further evidence of the conjoint correction to the local kinetic and exchange energy density functionals
✍ P. Fuentealba; O. Reyes πŸ“‚ Article πŸ“… 1995 πŸ› Elsevier Science 🌐 English βš– 244 KB

Further evidence is shown that a kinetic energy functional can be used as an exchange energy functional and, conversely, exchange used as a kinetic energy functional, with a proper transformation of energy as a functional of the density. We have used functionals with two adjustable parameters to det

On the conjoint gradient correction to t
On the conjoint gradient correction to the Hartreeβ€”Fock kinetic and exchange energy density functionals
✍ JosΓ© L. GΓ‘zquez; Juvencio Robles πŸ“‚ Article πŸ“… 1996 πŸ› John Wiley and Sons 🌐 English βš– 266 KB πŸ‘ 1 views

The kinetic and the exchange energy functionals are expressed in the form T [ p ] = CTFj drp5/3(r)f.,(s) and K [ p ] = C,/drp4/3(r)fK(s), where C,, = (3/10)(3.rr2)2/3 and C , = -(3/4)(3/7~)'/~ are the Thomas-Fermi and the Dirac coefficients, respectively, and s = lVp(r)l/C, p4l3(r), with C, = 2 ( 3