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Electron poor materials research group

Electron poor materials research group. Exchanges in VASP 4.6. GGA=CA (Ceperly Alder). Phys. Rev B. 23, 5048 (1981). GGA=91 (Perdew-Wang GGA). Phys. Rev. B., 46, 11 (1992). Exchange energy. GGA=91 (Perdew-Wang GGA) continued. Phys. Rev. B., 46, 11 (1992). Exchange energy.

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Electron poor materials research group

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  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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