Self-consistent charge density functional tight binding

Elstner M, Porezag D, Jungnickel G, Eisner J, Flaugk M, Frauenheim Th, Suhai S and Seifert G 1998 Self-consistent-charge density-functional tight-binding method for simulations of complex materials properties Phys. Rev. B 58 7260... 

MULTI-SCALE QM/MM METHODS WITH SELF-CONSISTENT-CHARGE DENSITY-FUNCTIONAL-TIGHT-BINDING (SCC-DFTB)... 

Keywords Self-consistent-charge density-functional-tight-binding, Generalized solvent boundary... 

G. Seifert, Phys. Rev. B, 58, 7260 (1998). Self-consistent-charge Density-Functional Tight-binding Method for Simulations of Complex Materials Properties. 

Kalinowski JA, Lesyng B, Thompson JD, Cramer CJ, Truhlar DG (2004) Class IV Charge Model for the Self-Consistent Charge Density-Functional Tight-Binding Method. J. Phys. Chem A, 108 2545-2549... 

Cui Q, M Elstner, E Kaxiras, T Frauenheim, M Karplus (2001) A QM/MM implementation of the self-consistent charge density functional tight binding (SCC-DFTB) method. J. Phys. Chem. B 105 (2) 569-585... 

Cui, Q., Flstnee, M., Kaxieas, E., Feauenheim, T., Karplus, M., A QM/ MM Implementation of the Self-Consistent Charge Density Functional Tight Binding (SCC-DFTB) Method,... 

The preceding methods discussed in this section are semiempirical MO methods. The SCC-DFTB method (self-consistent-charge density-functional tight-binding method) is a semiempirical DFT method [M. Elstner et al., Phys. Rev. B, 58, 7260 (1998) M. Elstner, Theor. Chem. Acc., 116, 316 (2006)], somewhat similar to the semiempirical MO methods. The exchange-correlation energy functional used in SCC-DFTB is usually the PBE functional (Section 16.5). The SCC-DFTB method treats only the valence electrons... 

Pu J, Gao J, Truhlar DG (2004) Generalized hybrid orbital (GHO) method for combining ab initio Hartree-Fock wave functions with molecular mechanics. J Phys Chem A 108 632-650 Pu J, Gao J, Truhlar DG (2004) Combining self-consistent-charge density-functional tight-binding (SCC-DFTB) with molecular mechanics by the generalized hybrid orbital (GHO) method. J Phys Chem A 108 5454-5463... 

SCC-DFTB self-consistent charge-density functional tight binding SCRFPCM self-consistent reaction field polarizable continuum model SIBFA sum of interactions between fragments ab initio computed... 

---