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Gaussian fitting function basis sets for crystalline silicon: Bond‐centered s ‐type vs. site‐centered f ‐type
Author(s) -
Boettger Jonathan C.
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)60:7<1345::aid-qua16>3.0.co;2-3
Subject(s) - gaussian , basis (linear algebra) , atomic orbital , type (biology) , lattice constant , lattice (music) , band gap , linear combination of atomic orbitals , chemistry , function (biology) , molecular physics , condensed matter physics , statistical physics , basis set , computational chemistry , mathematics , physics , density functional theory , quantum mechanics , geometry , ecology , acoustics , electron , diffraction , evolutionary biology , biology
The lattice constant, cohesive energy, bulk modulus, and band gap for Si were calculated with the linear combinations of Gaussian‐type orbitals‐fitting function (LCGTO‐FF) technique using three distinct types of charge density and exchange‐correlation fitting function basis sets: (l) site‐centered s ‐type GTOs only; (2) site‐ and bond‐centered s ‐type GTOs; and (3) site‐centered s ‐and f ‐type GTOs. All three basis sets produce good results for the lattice constant and bulk modulus of Si, but only the two larger basis sets determine the cohesive energy and LDA band gap accurately. The numerical results obtained with the two larger basis sets are in good quantitative agreement with each other and with results from other techniques. © 1996 John Wiley & Sons, Inc.