Modern Tight Binding – Fast and Accurate
The tight binding scheme has a long history in condensed matter physics with its original concept going back to the early 20th century.
For decades this was a reliable but empirical way of describing the electronic structure of solids. The emphasis was on semiconductor materials.
Modern tight binding, however, changed beyond recognition with the introduction of density functional-based tight binding – DFTB
Its implementation in the community resulted in the development of the open source software package DFTB+. It focuses on total energies rather than just on band structures.
The range of applications and illustrations of DFTB+ accuracy is presented convincingly in the recent review article – DFTB+, a software package for efficient approximate density functional theory based atomistic simulations. It was published in The Journal of Chemical Physics.
In this paper, BIOVIA’s Martin Persson explains how DFTB+ is integrated with the BIOVIA Materials Studio package. The applications range from generating libraries of tight binding parameters to running calculations.
This technique fully deserves its place in the armory. It sits comfortably between very accurate and expensive quantum chemistry calculations and very fast but empirical classical simulations.
