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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... [Pg.2229]

MULTI-SCALE QM/MM METHODS WITH SELF-CONSISTENT-CHARGE DENSITY-FUNCTIONAL-TIGHT-BINDING (SCC-DFTB)... [Pg.173]

Keywords Self-consistent-charge density-functional-tight-binding, Generalized solvent boundary... [Pg.173]

G. Seifert, Phys. Rev. B, 58, 7260 (1998). Self-consistent-charge Density-Functional Tight-binding Method for Simulations of Complex Materials Properties. [Pg.188]

In a follow-up study, Malola et al. [126] used density-functional tight-binding theory to explore the structural, chemical and dynamical trends in a graphene sample formed by merging two graphene edges with the same chirality but different ori-... [Pg.520]

One such model that has promise is density functional tight-binding (DFTB) theory. In DFTB, we begin by expressing the energy associated with a reference density po(r) as... [Pg.268]

DFTB Density functional tight-binding theory... [Pg.550]

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... [Pg.222]

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... [Pg.300]

We have employed a density-functional tight-binding (DFTB) scheme for the calculation of the total energy and several properties of a wide range of MOF crystal structures. Periodic boundary conditions (PBC) have been used to represent the infinite framework of the solid state. Lattice parameters and MOF structures have been fully optimized. The number of k points was determined by reaching convergence with respect to the total energy. [Pg.176]

Harvey SC, Tan RK-Z, Cheatham TE III (1998) The flying ice cube velocity rescaling in molecular dynamics leads to violation of energy equipartition. J Comput Chem 19 726-740 Lundberg M, Nishimoto Y, Irle S (2012) Delocalization errors in a Hubbard-like model consequences for density-functional tight-binding calculations of molecular systems. Int J Quant Chem 112 1701-1711... [Pg.68]

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,... [Pg.1201]

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See also in sourсe #XX -- [ Pg.15 ]



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Density functional-based tight-binding method

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