Premium
Rapid convergence of crystalline energy bands by use of a plane‐wave‐gaussian mixed basis set
Author(s) -
Euwema R. N.
Publication year - 2009
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.560050855
Subject(s) - linear combination of atomic orbitals , basis set , plane wave , gaussian , wave function , atom (system on chip) , electronic band structure , electron , chemistry , basis (linear algebra) , valence electron , valence (chemistry) , atomic physics , physics , quantum mechanics , mathematics , computational chemistry , geometry , density functional theory , computer science , embedded system
All of the crystalline electron wave functions are expanded in an analytic mixed LCAO‐PW basis. The LCAO'S , expressed as contracted sets of non‐overlapping even‐tempered Gaussians, describe the short wave length part of the electron wave functions, while the plane waves describe the long wave length part. One LCAO is obtained from each isolated atom electron state (neglecting electron spin) for each atom in the unit cell. About 65 plane waves give valence and low conduction band convergence to 0.2 eV for both C and zinc‐blende ZnO, whereas over a thousand terms would be required for comparable OPW convergence. The analytic mixed basis set should be applicable to the calculation of electron energy bands in a wide variety of crystalline compounds.