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Local density exchange approximations versus hartree‐fock for ground‐state calculations
Author(s) -
Ivey Jerry L.
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.560080814
Subject(s) - hartree–fock method , linear combination of atomic orbitals , local density approximation , diamond , ground state , basis (linear algebra) , plane wave , chemistry , atomic physics , molecular physics , physics , electronic structure , computational chemistry , condensed matter physics , density functional theory , quantum mechanics , mathematics , basis set , geometry , organic chemistry
Crystalline x‐ray structure factors are presented for C (diamond) which have been calculated using the local density approximation and an LCAO‐plane wave mixed basis. They are compared to both experimental and crystalline Hartree‐Fock calculated values.