Projection Technique for Population Analysis of Atomic Orbitals in Crystals

摘要: The one-electron density matrix of a crystal in the basis set localized orbitals is calculated using two variants projection technique, namely, onto space atomic (technique A) and functions B). A comparative analysis matrices thus obtained carried out, simplified version technique B proposed to avoid cumbersome calculations with large number vacant orbitals. Both techniques are used calculate local characteristics electronic structure (atomic charges, covalences, bond orders) for crystals (Si, SiC, GaAs, MgO, cubic BN, TiO2 rutile) framework density-functional theory within generalized gradient approximation plane wave norm-conserving pseudopotentials. It revealed that both lead close structure. rutile determined by constructing Wannier-type (WTAF) minimal valence variational method linear combination (LCAO) approximation. demonstrated that, although sets calculating differ significantly (plane waves LCAO WTAF method), good agreement.