Derivation of a generalized gradient approximation: The PW91 density functional
作者： Kieron Burke , John P. Perdew , Yue Wang
DOI: 10.1007/978-1-4899-0316-7_7
关键词:
摘要: … where Fxc(r., (, s) is the (-dependent generalization of Fxc(rs, s) in Eq. (52). (To simplify the present discussion, the small V( contributions to E~GA have been suppresse~ in our notation.…
springer.com
sci-hub.se 参考文章(91)
John P. Perdew, What do the Kohn-Sham Orbital Energies Mean? How do Atoms Dissociate? Springer, Boston, MA. pp. 265- 308 ,(1985) , 10.1007/978-1-4757-0818-9_10
P. Vashishta, R.F. Bishop, Rajiv K. Kalia, Condensed Matter Theories: Volume 2 ,(1988)
Computational methods in band theory Plenum Press. ,(1971) , 10.1007/978-1-4684-1890-3
John P. Perdew, What’s Right and What’s Wrong with the Density-Gradient Expansions for the Exchange and Correlation Energies? Springer, Boston, MA. pp. 89- 99 ,(1987) , 10.1007/978-1-4613-0917-8_11
L. J. Sham, Approximations of the Exchange and Correlation Potentials Springer, Boston, MA. pp. 458- 468 ,(1971) , 10.1007/978-1-4684-1890-3_36
J. M. Seminario, Peter Politzer, Modern density functional theory : a tool for chemistry Elsevier. ,(1995)
A. Polls, V. C. Aguilera-Navarro, Rajiv K. Kalia, Gerd Röpke, M. Casas, A. N. Proto, Virulh Sa-yakanit, Jorge Luis Aliaga, R. F. Bishop, Manuel de Llano, F. B. Malik, M. J. Manninen, P. Vashishta, Lesser Blum, Jaime Keller, J. Navarro, S. Rosati, Heidi Reinholz, Jouko S. Arponen, M.de Llano, S. Fantoni, Condensed Matter Theories ,(1988)
Reiner M Dreizler, Joao da Providência, Density Functional Methods In Physics ,(1985)
H. Eschrig, Paul Ziesche, Electronic structure of solids '91 : proceedings of the 75. WE-Heraeus-Seminar and 21st Annual International Symposium on Electronic Structure of Solids, held in Gaussig (Germany), March 11-15, 1991 Akademie Verlag. ,(1991)
Ernest Roy Davidson, Reduced Density Matrices in Quantum Chemistry ,(2012)