Density-functional tight-binding method

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... 

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... 

Within density-functional theory, a linear combination of overlapping non-orthogonal orbitals from first principles may be utilized to arrive at at full-potential local orbital (FPLO) method [213], and this k-dependent LCAO approach comes close to full-potential APW-based methods (see Sections 2.15.3 and 2.15.4) in terms of numerical accuracy, although FPLO is much faster simply because of the locality of the basis set. Even faster, due to a strongly simplified potential, is a parameter-free (density-functional) tight-binding method called TB-LMTO-ASA, derived through localization of a delocalized basis set (see Section 2.15.4). 

Zhang and co-workers used this objective molecular-dynamics approach together with a density-functional tight-binding method to calculate the structural and electronic properties of M0S2 nanotubes of different diameters and chiralities. In order to characterize the objective... 

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... 

By using linear-response theory and a density-functional tight-binding method, Frenzel et al. have recently studied the excitation spectra of fully... 

Mitric, R., Werner, U., Wohlgemuth, M., Seifert, G., 8c Bonacic-Koutecky, V. (2009b). Nonadiabatic dynamics within time-dependent density functional tight binding method. The Journal of Physical Chemistry A, 113(45), 12700-12705. doi 10.1021/Jp905600w. 

Kaminski S et al (2010) Vibrational Raman spectra fiom the seU-craisistent charge density functional tight binding method via classical time-COTrelation functimis. J Chem Theory Comput 6 1240-1255... 

Early implementations of dispersion corrections in computational chemistry methods were realized in HF calculations. A similar approach was applied in SCC-DFTB (self-consistent charge density functional tight-binding method) [28, 32] and dispersion correction to energies computed with conventional DFT functional was described [33]. 

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