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Electronic and geometrical structure of bulk rutile studied with Hartree‐Fock and density functional methods
Author(s) -
Reinhardt P.,
Heß B. A.,
Causá M.
Publication year - 1996
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/(sici)1097-461x(1996)58:3<297::aid-qua6>3.0.co;2-t
Subject(s) - hartree–fock method , rutile , atomic orbital , electronic structure , hybrid functional , density functional theory , atomic physics , core (optical fiber) , molecular physics , computational chemistry , chemistry , electron , materials science , condensed matter physics , quantum mechanics , physics , organic chemistry , composite material
We present electronic and structural parameters for bulk rutile (TiO 2 ) determined by means of different theoretical methods, namely, the periodic Hartree‐Fock approach, subsequent post‐Hartree‐Fock density functional correlation correction, and a linear‐combination‐of‐atomic‐orbitals approach based entirely on density functionals. Differences between the use of effective core potentials, a frozen‐core treatment, and all‐electron calculations are investigated. © 1996 John Wiley & Sons, Inc.