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Tight-binding density functional theory: an approximate Kohn-Sham DFT scheme.

G Seifert1

  • 1Physical Chemistry, Technische Universität Dresden, 01062 Dresden, Germany. Gotthard.Seifert@chemie.tu-dresden.de

The Journal of Physical Chemistry. A
|April 19, 2007
PubMed
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Density-Functional Tight-Binding (DFTB) is an approximate quantum mechanical method. It uses localized atomic orbitals and DFT-derived matrices, avoiding empirical parameters for efficient calculations.

Area of Science:

  • Computational Chemistry
  • Condensed Matter Physics
  • Quantum Mechanics

Background:

  • Density-Functional Theory (DFT) provides a framework for electronic structure calculations.
  • Approximate DFT methods are needed for computational efficiency.
  • Tight-binding (TB) methods are established in solid-state physics.

Purpose of the Study:

  • To define and describe the original, non-self-consistent Density-Functional Tight-Binding (DFTB) method.
  • To explain the theoretical underpinnings and approximations of DFTB.
  • To relate DFTB to existing DFT and TB approaches.

Main Methods:

  • Utilizes a Linear Combination of Atomic Orbitals (LCAO) representation for Kohn-Sham (KS) orbitals.
  • Calculates Hamiltonian and overlap matrices from DFT-derived local orbitals (atomic orbitals, AO's).

Related Experiment Videos

  • Employs a two-center approximation for Hamiltonian matrix elements.

    • Main Results:

    • DFTB avoids empirical parametrization by deriving matrices from DFT.
    • The method approximates the total energy as a sum of occupied KS energies and a repulsive energy term.
    • Establishes a connection between DFTB and standard tight-binding schemes.

    Conclusions:

    • The DFTB method offers an approximate yet non-empirical approach to electronic structure calculations.
    • It bridges concepts from DFT and traditional tight-binding methods.
    • The described version is the original, non-self-consistent formulation of DFTB.