Premium
Wannier‐type atomic functions and chemical bonding in crystals
Author(s) -
Smirnov V. P.,
Evarestov R. A.,
Usvyat D. E.
Publication year - 2002
Publication title -
international journal of quantum chemistry
Language(s) - English
Resource type - Journals
SCImago Journal Rank - 0.484
H-Index - 105
eISSN - 1097-461X
pISSN - 0020-7608
DOI - 10.1002/qua.10215
Subject(s) - linear combination of atomic orbitals , wannier function , atomic orbital , basis set , valence (chemistry) , chemistry , atom (system on chip) , mulliken population analysis , sto ng basis sets , chemical bond , electronic structure , type (biology) , atomic physics , molecular physics , quantum mechanics , computational chemistry , physics , electron , density functional theory , ecology , computer science , biology , embedded system
Abstract A new method of chemical bonding analysis in crystalline solids is suggested. Wannier functions centered on atoms and related to upper valence and lower conduction bands of a crystal [Wannier‐type atomic orbitals (WTAO)] are proposed to play a part of atom‐like functions in population analysis. A straightforward variational procedure is formulated for generation of WTAO from Bloch functions (crystalline orbitals) calculated on a basis of plane waves (PW), LCAO, or any other set of functions. The advantages of the proposed approach compared to the traditional population analysis of Mulliken or Löwdin type on the basis of atomic orbitals are discussed. The proposed approach is applied to analyze the local properties of the electronic structure of Si and GaAs crystals obtained by Hartree–Fock LCAO method. © 2002 Wiley Periodicals, Inc. Int J Quantum Chem, 2002