The importance of Colle–Salvetti for computational density functional theory
Tóm tắt
The purpose of this presentation is to show the importance of the Colle–Salvetti (Theor Chim Acta 37:329, 1975) paper in the development of modern computational density functional theory. To do this we cover the following topics (1) the Bright Wilson understanding (2) the Kohn–Sham equations (3) local density exchange (4) the exchange-hole (5) generalised gradient approximation for exchange (Becke and Cohen) (6) left–right correlation and dynamic correlation (7) the development of the Lee–Yang–Parr dynamic correlation functional from the Colle–Salvetti paper (8) the early success of GGA DFT. Finally we observe that the the BLYP and OLYP exchange-correlation functionals are not semi-empirical; this may explain their great success.
Tài liệu tham khảo
Hohenberg P, Kohn W (1964) Phys Rev 136:864
Kohn W, Sham L (1965) Phys Rev A 8:1157
Dirac PAM (1930) Proc Camb Phil Soc 26:376
Becke AD (1988) Phys Rev A 38:3098
Handy NC, Cohen AJ (2001) Molec Phys 99:403
Ceperley DM, Alder BJ (1980) Phys Rev Lett 45:566
Vosko SH, Wilk L, Nusair M (1980) Can J Phys 58:1200
Colle R, Salvetti O (1975) Theor Chim Acta 37:329
Lee C, Yang W, Parr RG (1988) Phys Rev B 37:37
Miehlich B, Savin A, Stoll H, Preuss H (1989) Chem Phys Lett 157:200
Johnson B, Gill PMW, Pople JA (1993) J Chem Phys 98:5612
Wigner EP (1934) Phys Rev 46:1002
Cohen AJ, Handy NC (2001) Molec Phys 99:607