Modern XC energy functionals and potentials

A variety of the most accurate modern (meta-)GGA and hybrid exchange-correlation (XC) energy functionals are all evaluated simultaneously in ADF. In ADF2006 hybrid functionals (e.g. B3LYP) are supported during the SCF. For reliable property calculations, improved XC potentials with correct asymptotic behavior, such as SAOP and GRAC, are also available in ADF. For calculations with ADF requiring gradients, LDA and GGA functionals are supported.

The following (incomplete) list gives an idea of the density functionals that can be used with ADF.

• XC energy functionals and potentials
• LDA, Xα
• GGA: BP, PW91, mPW, BLYP, PBE, RPBE, revPBE, mPBE, OLYP, OPBE
• Hartree-Fock
• Hybrid: B3LYP, B3LYP*, B1LYP, KMLYP, O3LYP, X3LYP, BHandH, BHandHLYP,
  B1PW91, MPW1PW, MPW1K, PBE0, OPBE0
• XC potentials
• Model: SAOP, GRAC, LB94
• XC energy functionals
• (hybrid) (meta-)GGA: KCIS, PKZB, VS98, FT97, BLAP3, HCTH, tau-HCTH, tau-HCTH-hybrid,
  BmTau1, BOP, OLAP3, TPSS, TPSSh, KT1, KT2, B97, M05, M06

Links

ADF User Documentation: density functionals
ADF-GUI: model Hamiltonians
Examples: special exchange-correlation functionals