Chapter Seven

The Fourier Space Restricted Hartree–Fock Method for the Electronic Structure Calculation of One-Dimensionally Periodic Systems

Joseph G. Fripiat*,1; Benoît Champagne*; Frank E. Harris,    * Laboratoire de Chimie Théorique (UCPTS), Département de Chimie, University of Namur, Namur, Belgium Department of Physics, University of Utah, Salt Lake City, Utah, USA Quantum Theory Project, University of Florida, Gainesville, Florida, USA1 Corresponding author: email address: joseph.fripiat@unamur.be

Abstract

Computational studies of the electronic structures of periodic systems at the level of Hartree–Fock or density functional theory require the evaluation to appropriate accuracy of the lattice sums that appear in these formalisms. ...

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