Frank E. Harris

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Name: Harris, Frank
Organization: University of Florida , USA
Department: Departments of Physics and Chemistry
Title: Professor(PhD)
Co-reporter:Frank E. Harris
Journal of Molecular Modeling 2007 Volume 13( Issue 9) pp:949-950
Publication Date(Web):2007 September
DOI:10.1007/s00894-007-0224-5
The subject paper by H. Safouhi (J Mol Model 12:213–220, 2006) presents a scheme based on a nonlinear convergence acceleration transformation for the numerical evaluation of two-center overlap integrals of Slater-type orbitals. In this comment we argue that there is no reason to adopt such an approach, as well-known methods for these integrals are substantially superior both in speed and in accuracy.
Co-reporter:V.V. Karasiev, S.B. Trickey, Frank E. Harris
Chemical Physics 2006 Volume 330(1–2) pp:216-223
Publication Date(Web):8 November 2006
DOI:10.1016/j.chemphys.2006.08.017
Co-reporter:Joseph G. Fripiat, Joseph Delhalle, Frank E. Harris
Chemical Physics Letters 2006 Volume 422(1–3) pp:11-14
Publication Date(Web):28 April 2006
DOI:10.1016/j.cplett.2006.02.043

Abstract

The Fourier representation method developed by Flamant and the present authors for systems periodic in one dimension is used for the first time in ab initio studies that include many-body computations of electron correlation effects. Second-order corrections to the restricted Hartree–Fock energy and energy band gaps are computed in the Møller–Plesset scheme. Systems investigated include H2, Be, and LiH chains, and comparison is made with direct-space extended-system and oligomer computations. The results confirm the validity of the methods used and illustrate the improvement in convergence relative to direct-space computations.

Silicic acid (H4O4Si)
protium