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 ADF2009 LDA, GGA, GGA-D, hybrid functionals (e.g. B3LYP) and some meta-GGA's and some meta-hybrids (M06 functionals, TPSS, TPSSh) are supported during the SCF and during optimizations. For reliable property calculations, improved XC potentials with correct asymptotic behavior, such as SAOP and GRAC, are also available in ADF.

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, PBEsol
  • meta-GGA: TPSS, M06-L
  • Hartree-Fock
  • Hybrid: B3LYP, B3LYP*, B1LYP, KMLYP, O3LYP, X3LYP, BHandH, BHandHLYP, B1PW91, MPW1PW, MPW1K, PBE0, OPBE0
  • meta-hybrid: TPSSh, M06, M06-2X, M06-HF
  • MM dispersion corrected: BLYP-D, PBE-D, BP86-D, TPSS-D, B3LYP-D, B97-D, SSB-D
• 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, KT1, KT2, B97, M05, RGE2, revTPSS

Links

ADF User Documentation: XC density functionals, LDA, GGA, model potentials, meta-GGA, (meta-)hybrid, dispersion corrected
ADF-GUI: model Hamiltonians
Examples: special exchange-correlation functionals