The gradient approximation to the exchange-correlation energy functional: A generalization that works
β Scribed by D.C. Langreth; J.P. Perdew
- Publisher
- Elsevier Science
- Year
- 1979
- Tongue
- English
- Weight
- 384 KB
- Volume
- 31
- Category
- Article
- ISSN
- 0038-1098
No coin nor oath required. For personal study only.
π SIMILAR VOLUMES
## Ε½ . The local spin density LSD approximation, while of only moderate accuracy, has proven extremely reliable over three decades of use. We argue that any gradient-corrected functional should preserve the correct features of LSD, even if the system under study Ε½ . contains no regions of small de
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