The grid + XC-kernel + D3 library: molecular block-grid construction (Murray-Handy-Laming radial, Lebedev-Laikov angular, Becke/SSF partition), the per-point LDA/GGA/hybrid kernel family (energy density + first derivatives, Yacas-code-generated from the committed xc_defs/*.ey sources), and the Grimme D3 zero-damping dispersion with analytic gradients. The frozen boundary contract is docs/kernel-api.md.

References

The formulas and data the kernels implement:

• Slater exchange: J. C. Slater, A simplification of the Hartree-Fock method, Phys. Rev. 81 (1951) 385.
• VWN correlation (VWN3 = RPA parameters, VWN5 = interpolation V): S. H. Vosko, L. Wilk, M. Nusair, Accurate spin-dependent electron liquid correlation energies for local spin density calculations, Can. J. Phys. 58 (1980) 1200.
• PW92 correlation: J. P. Perdew, Y. Wang, Accurate and simple analytic representation of the electron-gas correlation energy, Phys. Rev. B 45 (1992) 13244.
• Becke88 exchange: A. D. Becke, Density-functional exchange-energy approximation with correct asymptotic behavior, Phys. Rev. A 38 (1988) 3098.
• PW91 exchange/correlation: J. P. Perdew, Y. Wang, Accurate and simple density functional for the electronic exchange energy: Generalized gradient approximation, Phys. Rev. B 33 (1986) 8800; J. P. Perdew, in Electronic Structure of Solids '91.
• PBE exchange/correlation: J. P. Perdew, K. Burke, M. Ernzerhof, Generalized gradient approximation made simple, Phys. Rev. Lett. 77 (1996) 3865.
• revPBE: Y. Zhang, W. Yang, Comment on "Generalized gradient approximation made simple", Phys. Rev. Lett. 80 (1998) 890.
• RPBE: B. Hammer, L. B. Hansen, J. K. Norskov, Improved adsorption energetics within density functional theory using revised PBE functionals, Phys. Rev. B 59 (1999) 7413.
• PBEsol: J. P. Perdew et al., Restoring the density-gradient expansion for exchange in solids and surfaces, Phys. Rev. Lett. 100 (2008) 136406.
• mPW91: C. Adamo, V. Barone, Exchange functionals with improved long-range behavior and adiabatic connection methods without adjustable parameters, J. Chem. Phys. 108 (1998) 664.
• LYP: C. Lee, W. Yang, R. G. Parr, Development of the Colle-Salvetti correlation-energy formula into a functional of the electron density, Phys. Rev. B 37 (1988) 785.
• P86: J. P. Perdew, Density-functional approximation for the correlation energy of the inhomogeneous electron gas, Phys. Rev. B 33 (1986) 8822 (R), with the Perdew-Zunger 1981 LDA piece (Phys. Rev. B 23, 5048).
• B3LYP: A. D. Becke, J. Chem. Phys. 98 (1993) 5648; P. J. Stephens et al., J. Phys. Chem. 98 (1994) 11623.
• PBE0: C. Adamo, V. Barone, J. Chem. Phys. 110 (1999) 6158.
• Radial quadrature: C. W. Murray, N. C. Handy, G. J. Laming, Mol. Phys. 78 (1993) 997.
• Lebedev-Laikov quadrature: V. I. Lebedev, V. I. Laikov, Dokl. Math. 59 (1999) 477.
• Becke partition: A. D. Becke, J. Chem. Phys. 88 (1988) 2547, with the SSF step (Stratmann, Scuseria, Frisch, Chem. Phys. Lett. 257 (1996) 213) and Bragg-Slater radii (J. Chem. Phys. 41 (1964) 3199).
• D3 dispersion: S. Grimme, J. Antony, S. Ehrlich, H. Krieg, A consistent and accurate ab initio parametrization of density functional dispersion correction (DFT-D) for the 94 elements H-Pu, J. Chem. Phys. 132 (2010) 154104.