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Mixed Basis Method with Overlapping Atomic Orbitals
Author(s) -
Reser B. I.
Publication year - 1985
Publication title -
physica status solidi (b)
Language(s) - English
Resource type - Journals
SCImago Journal Rank - 0.51
H-Index - 109
eISSN - 1521-3951
pISSN - 0370-1972
DOI - 10.1002/pssb.2221270126
Subject(s) - linear combination of atomic orbitals , orthogonality , atomic orbital , basis (linear algebra) , gaussian , wave function , sto ng basis sets , cubic harmonic , physics , atomic physics , computational chemistry , quantum mechanics , mathematics , chemistry , geometry , electron
The LCAO‐PW mixed basis method is considered in its most general formulation, i.e. with due account for overlapping AO's as well. By approximating atomic wave functions and potentials with Gaussian‐type functions analytical expressions are derived for all elements of the Hamil‐tonian and non‐orthogonality matrices. As an example, a silicon crystal is considered.