ISSN:
0020-7608
Keywords:
Computational Chemistry and Molecular Modeling
;
Atomic, Molecular and Optical Physics
Source:
Wiley InterScience Backfile Collection 1832-2000
Topics:
Chemistry and Pharmacology
Notes:
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.
Additional Material:
3 Tab.
Type of Medium:
Electronic Resource
