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The Density Functional Based Tight Binding method is an approximation to density functional theory, which reduces the Kohn-Sham equations to a form of tight binding related to the Harris functional. The original [1] approximation limits interactions to a non-self-consistent two center hamiltonian between confined atomic states. In the late 1990s a second-order expansion of the Kohn-Sham energy enabled a charge self-consistent treatment of systems [2] where Mulliken charges of the atoms are solved self-consistently. This expansion has been continued to the 3rd order in charge fluctuations [3] and with respect to spin fluctuations.[4]
Unlike empirical tight binding the (single particle) wavefunction of the resulting system is available, since the integrals used to produce the matrix elements are calculated using a set of atomic basis functions.
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