Hartree-Fock polymer band-structure calculations with general atomic functions

J. Talman; Joseph Fripiat; Joseph Delhalle

doi:10.1103/PhysRevB.55.2079

Hartree-Fock polymer band-structure calculations with general atomic functions

J. Talman, Joseph Fripiat, Joseph Delhalle

Research output: Contribution to journal › Article

Abstract

The momentum-space formulation of the Hartree-Fock equations for the linear chain of hydrogen atoms is studied using purely numerical methods to evaluate the necessary multicenter integrals. Modifications of the formulation to improve the convergence properties of the summations for the direct potential energy and the numerical treatment of the logarithmic singularity in the exchange potential energy are described. The feasibility of such calculations is illustrated by applying the methods using Slater orbitals and linear combinations of Gaussian orbitals.

Original language	English
Pages (from-to)	2079-2088
Number of pages	10
Journal	Physical Review. B, Condensed Matter and Materials Physics
Volume	55
Issue number	4
DOIs	https://doi.org/10.1103/PhysRevB.55.2079
Publication status	Published - 1998

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title = "Hartree-Fock polymer band-structure calculations with general atomic functions",

abstract = "The momentum-space formulation of the Hartree-Fock equations for the linear chain of hydrogen atoms is studied using purely numerical methods to evaluate the necessary multicenter integrals. Modifications of the formulation to improve the convergence properties of the summations for the direct potential energy and the numerical treatment of the logarithmic singularity in the exchange potential energy are described. The feasibility of such calculations is illustrated by applying the methods using Slater orbitals and linear combinations of Gaussian orbitals. ",

author = "J. Talman and Joseph Fripiat and Joseph Delhalle",

note = "Publication code : **RES. ACAD.",

year = "1998",

doi = "10.1103/PhysRevB.55.2079",

language = "English",

volume = "55",

pages = "2079--2088",

journal = "Physical Review. B, Condensed Matter and Materials Physics",

issn = "1098-0121",

publisher = "American Physical Society",

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T1 - Hartree-Fock polymer band-structure calculations with general atomic functions

AU - Talman, J.

AU - Fripiat, Joseph

AU - Delhalle, Joseph

N1 - Publication code : **RES. ACAD.

PY - 1998

Y1 - 1998

N2 - The momentum-space formulation of the Hartree-Fock equations for the linear chain of hydrogen atoms is studied using purely numerical methods to evaluate the necessary multicenter integrals. Modifications of the formulation to improve the convergence properties of the summations for the direct potential energy and the numerical treatment of the logarithmic singularity in the exchange potential energy are described. The feasibility of such calculations is illustrated by applying the methods using Slater orbitals and linear combinations of Gaussian orbitals.

AB - The momentum-space formulation of the Hartree-Fock equations for the linear chain of hydrogen atoms is studied using purely numerical methods to evaluate the necessary multicenter integrals. Modifications of the formulation to improve the convergence properties of the summations for the direct potential energy and the numerical treatment of the logarithmic singularity in the exchange potential energy are described. The feasibility of such calculations is illustrated by applying the methods using Slater orbitals and linear combinations of Gaussian orbitals.

U2 - 10.1103/PhysRevB.55.2079

DO - 10.1103/PhysRevB.55.2079

M3 - Article

SN - 1098-0121

VL - 55

SP - 2079

EP - 2088

JO - Physical Review. B, Condensed Matter and Materials Physics

JF - Physical Review. B, Condensed Matter and Materials Physics

IS - 4

ER -

Hartree-Fock polymer band-structure calculations with general atomic functions

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