Fourier-representation method for electronic structure of chainlike systems: Restricted Hartree-Fock equations and applications to the (H)x chain in a basis of Gaussian functions

Joseph Delhalle and Frank E. Harris
Phys. Rev. B 31, 6755 – Published 15 May 1985
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Abstract

Momentum-space equations of the restricted Hartree-Fock-Roothaan method for quasi-one-dimensional systems are given. Calculations based on Gaussian-type atomic functions are made for the simple model of an infinite linear chain of hydrogen atoms. Mathematical and computational implications of the formalism and properties of Gaussian atomic functions are discussed in view of future developments.

  • Received 14 January 1985

DOI:https://doi.org/10.1103/PhysRevB.31.6755

©1985 American Physical Society

Authors & Affiliations

Joseph Delhalle and Frank E. Harris

  • Department of Physics, University of Utah, Salt Lake City, Utah 84112

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Issue

Vol. 31, Iss. 10 — 15 May 1985

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