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Electron poor materials research group

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Presentation on theme: "Electron poor materials research group"— Presentation transcript:

1 Electron poor materials research group
Exchanges in VASP 4.6

2 GGA=CA (Ceperly Alder)
Phys. Rev B. 23, 5048 (1981)

3 GGA=91 (Perdew-Wang GGA)
Phys. Rev. B., 46, 11 (1992) Exchange energy

4 GGA=91 (Perdew-Wang GGA) continued
Phys. Rev. B., 46, 11 (1992) Exchange energy

5 GGA=91 (Perdew-Wang GGA) continued
Phys. Rev. B., 46, 11 (1992) Correlation energy

6 GGA=PE (Perdew-Burke-Ernzerhof)
Phys. Rev. Lett., 77, 18 (1996) 2 Correlation energy

7 GGA=PE (Perdew-Burke-Ernzerhof)
Phys. Rev. Lett., 77, 18 (1996) here ex-unif and ec-unif are the exchange and correlation energies defined by Phys. Rev B. 23, 5048 (1981) (Ceperly-Alder) and coefficients refined by Phys. Rev B. 45, 23 (1992) for the electron gas Exchange energy

8 GGA=RP (revised Perdew-Burke-Ernzerhof)
Phys. Rev. Lett., 80, 4 (1998) same as PBE but with κ = 1.245 Correlation energy

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