• D. Porezag, T. Frauenheim, T. Köhler, G. Seifert, and R. Kaschner, Construction of tight-binding-like potentials on the basis of density-functional theory: Application to carbon, Phys. Rev. B 51, 12947 (1995).
  • G. Seifert, D. Porezag, and T. Frauenheim, Calculations of molecules, clusters, and solids with a simplified LCAO-DFT-LDA scheme,Int. J. Quantum Chemistry 58, 185 (1996).


  • M. Elstner, D. Porezag, G. Jungnickel, J. Elsner, M. Haugk, T. Frauenheim, S. Suhai, and G. Seifert, Self-consistent-charge density-functional tight-binding method for simulations of complex materials properties, Phys. Rev. B 58, 7260 (1998).

Spin polarised DFTB

  • C. Köhler, G. Seifert, and T. Frauenheim, Density-Functional based calculations for Fe(n), (n≤32). Chem. Phys. 309, 23 (2005).

QM/MM coupling

  • W. Han, M. Elstner, K. J. Jalkanen, T. Frauenheim, and S. Suhai, Hybrid SCC-DFTB/Molecular Mechanical Studies of H-Bonded Systems and of N-Acetyl-(L-Ala)n-N'-Methylamide Helices in Water Solution, Int. J. Quant. Chem.78, 459 (2000).
  • Q. Cui, M. Elstner, T. Frauenheim, E. Kaxiras, M. Karplus, Combined self-consistent charge density functional tight-binding (SCC-DFTB) and CHARMM, J. Phys. Chem. B105, 569 (2001).

Van der Waals interaction (dispersion)

  • M. Elstner, P. Hobza, T. Frauenheim, S. Suhai, and E. Kaxiras, Hydrogen bonding and stacking interactions of nucleic acid base pairs: a density-functional-theory based treatment, J. Chem. Phys.114,  5149 (2001) .

Time dependent DFT

  • T.A. Niehaus, S. Suhai, F. Della Sala, P. Lugli, M. Elstner, G. Seifert, and T. Frauenheim, Tight-binding approach to time-dependent density-functional response theory, Phys. Rev. B63, 085108 (2001).
  • T.A. Niehaus, D. Heringer, B. Torralva, and T. Frauenheim, Importance of electronic self-consistency in the TDDFT based treatment of nonadiabatic molecular dynamics, Eur. Phys. J. D35, 467 (2005).


  • T.A. Niehaus, M. Rohlfing, F. Della Sala, A. Di Carlo, and T. Frauenheim, Quasiparticle energies for large molecules: A tight-binding-based Green's-function approach, Phys. Rev. A71, 022508 (2005).


  • A. Pecchia  and A. Di Carlo, Atomistic theory of transport in organic and inorganic nanostructures, Rep. Prog. Phys.67, 1497 (2004).
  • A. Pecchia, A. Di Carlo, A. Gagliardi, S. Sanna, Th. Fraunheim, R. Gutierrez, Incoherent Electron-Phonon Scattering in Octanethiols, Nano Lett.  4, 2109 (2004).
  • A. Di Carlo, M. Gheorghe, P. Lugli, M. Stenberg, G. Seifert, Th. Frauenheim, Physica B314, 86 (2002).