Modern XC energy functionals and potentials

The newest and most accurate functionals are continuously being implemented in ADF. In ADF2012 analytical gradients can be calculated with LDA, GGA, dispersion corrections, hybrid functionals (e.g. B3LYP), meta-GGA's (M06-L, TPSS), and meta-hybrids (M06, M06-2X, M06-HF, TPSSh). Analytical frequencies have been implemented for selected GGA's. The energy of the converged density is evaluated simultaneously with many modern (meta-)GGA and hybrid exchange-correlation (XC) energy functionals. For reliable property calculations, model XC potentials with correct asymptotic behavior, such as SAOP and GRAC, are also available in ADF.

Below is a sample of the extensive list of exchange-correlation functionals in ADF. A complete list of the current functionals can be found in the ADF documentation.

XC energy functionals and potentials
- LDA, Xα
- GGA: BP, PW91, mPW, BLYP, PBE, RPBE, revPBE, mPBE, OLYP, OPBE, PBEsol, SSB-D, HTBS
- meta-GGA: (rev)TPSS, M06-L
- Hartree-Fock
- hybrid: B3LYP, B3LYP*, B1LYP, KMLYP, O3LYP, X3LYP, BHandH, BHandHLYP, B1PW91, mPW1PW, mPW1K, PBE0, OPBE0
- range separated hybrids: CAMY-B3LYP, LCY-BLYP, LCY-PBE, LCY-BP86
- meta-hybrid: TPSSh, M06, M06-2X, M06-HF
- dispersion corrections: dDsC, Grimme D3 and D3-BJ, UFF
XC potential-only functionals
- Model: SAOP, GRAC, LB94
XC energy-only functionals
- (hybrid) (meta-)GGA: KCIS, PKZB, VS98, FT97, BLAP3, HCTH, tau-HCTH, tau-HCTH-hybrid, BmTau1, BOP, OLAP3, KT1, KT2, B97, B97-D, M05, RGE2, revTPSS

BAND offers analytic gradients for many GGAs and metaGGAs, as well as D3(-BJ) dispersion corrections. A complete list of the current functionals can be found in the BAND documentation. Additionally, BAND has a few specialized functionals available:

LB94 model XC for correct asymptotic behavior (TDDFT)
GLLB-sc model XC for predicting the fundamental band gap through correcting for the derivative discontinuity
TB-mBJ model XC for an improved band gap
LDA+U, GGA+U for systems with strong Coulomb correlation