Self-consistent charged-density functional

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. 

Frauenherm, T.. Seifert, G., Elstner, M., Hajnal, Z., Jungnickel. G.. Porezag. D.. Suhai. S.. and Scholz. R. 2000. A Self-consistent Charge Density-functional Based Tight-binding Method for Predictive Materials Simulations in Physics, Chemistry and Biology , Phys. Stat. Sol. B. 217. 41. 

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... 

Frauenheim T, Seifert G, Elstner M, Hajnal Z, Jungnickel G, Porezag D, Suhai S, Scholz R (2000) A self-consistent charge density-functional based tight-binding method for predictive materials simulations in physics, chemistry, and biology (2000) Physica Status Solid B 217 41-62 Espan ol P (1998) Fluid particle model. Phys Rev E 57 2930-2948... 

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,... 

A self-consistent charge density functional based tight binding (SCC-DFTB) method was used for the calculations of the geometries, electronic... 

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