Premium
A new boundary treatment: HF surface potential model applied to solid‐state cluster calculations
Author(s) -
Liu HongLin,
Chen NianYi,
Ladik Janos J.,
Otto P.
Publication year - 1995
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.560540203
Subject(s) - chemistry , linear combination of atomic orbitals , cluster (spacecraft) , surface (topology) , coupled cluster , symmetry (geometry) , wave function , surface states , atomic physics , ab initio , hartree–fock method , electronic structure , molecular physics , computational chemistry , physics , basis set , density functional theory , molecule , geometry , mathematics , organic chemistry , computer science , programming language
A new boundary treatment, a Hartree–Fock ( HF ) surface potential model, is proposed to deal with the surface effect in the solid‐state cluster calculations using the LCAO – MO – SCF ab initio method. The surface potential arises from one or more atoms, which have no basis function and are added to the calculated cluster system. These atoms are placed in such sites so that the HF potential field of the calculated system should possess a point‐group symmetry. The surface potential could be found by the corresponding HF potential using a symmetry operator. The fact that a rather symmetric electronic structure of the asymmetric cluster YBa 2 CuZn 2 O 7 is obtained using the HF surface potential shows that the surface effect in the cluster calculations could be neutralized to a great extent. © 1995 John Wiley & Sons, Inc.