The Kohn-Sham Equations ⢠Applying the variational principle to ...
The Kohn-Sham Equations ⢠Applying the variational principle to ...
The Kohn-Sham Equations ⢠Applying the variational principle to ...
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Computational ChemistryDensity functionalsVorlesung TC2• Local density approximation (LDA)– Treat density locally as a uniform electron gas:∫= −C x ρ 4/3 (r)drE LDAx– Additional terms for correlation energy of uniform electrongas (Vosko, Wilk, Nusair (VWN) functional, Can. J. Phys. 58(1980) 1200)• Generalized Gradient approximation (GGA)– Include terms that depend on <strong>the</strong> gradient of <strong>the</strong> density.– Exchange functionals: Perdew-Wang (PW86),Becke (B88), Perdew-Wang (PW91)– Correlation functionals: Lee, Yang, Parr (LYP),Perdew (P86), Perdew-Wang (PW91), Becke (B95)
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