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Strongly localized molecular orbitals for α-quartz

A previously proposed computational procedure for constructing a set of non-orthogonal strongly localized one-electron molecular orbitals (Danyliv and Kantorovich 2004 Phys. Rev. B 70 075113) is applied to a perfect α-quartz crystal characterized by an intermediate type of chemical bonding. The orbitals are constructed by applying various localization methods to canonical Hartree–Fock (HF) orbitals calculated for a succession of finite molecular clusters of increased size with appropriate boundary conditions. The calculated orbitals span the same occupied Fock space as the canonical HF solutions, but have the advantage of reflecting the true chemical nature of the bonding in the system. The applicability of several localization techniques as well as a number of possible choices of localization regions (structure elements) are discussed for this system in detail.