New Tight-Binding Methodology for Calculating Total Energies of Solids
Recently1–3 we have introduced a tight-binding (TB) methodology for efficiently calculating the total energy of crystals. The method is based on a TB fit of both the energy bands and the total energies resulting from first-principles calculations. The value of the method rests in the fact that the TB parameters are determined from simple high symmetry crystal structures, and then used in an interpolative manner to compute the total energy of low symmetry structures such as those needed for the evaluation of elastic constants and phonon frequencies. This approach leads to computations that are orders of magnitude faster than those of first-principles density functional studies such as augmented plane wave (APW) calculations, with little loss of accuracy.
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