Multipole expansion in tight-binding Hartree-Fock calculations for infinite model polymers

Joseph Delhalle; Lucjan Piela; Jean Luc Brédas; Jean Marie André

doi:10.1103/PhysRevB.22.6254

Multipole expansion in tight-binding Hartree-Fock calculations for infinite model polymers

Joseph Delhalle^*, Lucjan Piela, Jean Luc Brédas, Jean Marie André

^*Corresponding author for this work

Research output: Contribution to journal › Article › peer-review

144 Scopus citations

Abstract

The importance of long-range electrostatic contributions in Hartree-Fock-Roothaan calculations on model chainlike polymers is stated. The multipole expansion is used to handle them properly. General expressions and working formulas are deduced. Special attention is paid to the Gaussian lobe functions. Applications on (LiH)x and (CH2)x chains are made to illustrate the points.

Original language	English (US)
Pages (from-to)	6254-6267
Number of pages	14
Journal	Physical Review B
Volume	22
Issue number	12
DOIs	https://doi.org/10.1103/PhysRevB.22.6254
State	Published - 1980
Externally published	Yes

ASJC Scopus subject areas

Condensed Matter Physics

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10.1103/PhysRevB.22.6254

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@article{dfe4b38249504a5290f71a7ea8fd2cfe,

title = "Multipole expansion in tight-binding Hartree-Fock calculations for infinite model polymers",

abstract = "The importance of long-range electrostatic contributions in Hartree-Fock-Roothaan calculations on model chainlike polymers is stated. The multipole expansion is used to handle them properly. General expressions and working formulas are deduced. Special attention is paid to the Gaussian lobe functions. Applications on (LiH)x and (CH2)x chains are made to illustrate the points.",

author = "Joseph Delhalle and Lucjan Piela and Br{\'e}das, {Jean Luc} and Andr{\'e}, {Jean Marie}",

year = "1980",

doi = "10.1103/PhysRevB.22.6254",

language = "English (US)",

volume = "22",

pages = "6254--6267",

journal = "Physical Review B",

issn = "0163-1829",

publisher = "American Physical Society",

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T1 - Multipole expansion in tight-binding Hartree-Fock calculations for infinite model polymers

AU - Delhalle, Joseph

AU - Piela, Lucjan

AU - Brédas, Jean Luc

AU - André, Jean Marie

PY - 1980

Y1 - 1980

N2 - The importance of long-range electrostatic contributions in Hartree-Fock-Roothaan calculations on model chainlike polymers is stated. The multipole expansion is used to handle them properly. General expressions and working formulas are deduced. Special attention is paid to the Gaussian lobe functions. Applications on (LiH)x and (CH2)x chains are made to illustrate the points.

AB - The importance of long-range electrostatic contributions in Hartree-Fock-Roothaan calculations on model chainlike polymers is stated. The multipole expansion is used to handle them properly. General expressions and working formulas are deduced. Special attention is paid to the Gaussian lobe functions. Applications on (LiH)x and (CH2)x chains are made to illustrate the points.

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U2 - 10.1103/PhysRevB.22.6254

DO - 10.1103/PhysRevB.22.6254

M3 - Article

AN - SCOPUS:0001361810

SN - 0163-1829

VL - 22

SP - 6254

EP - 6267

JO - Physical Review B

JF - Physical Review B

IS - 12

ER -

Multipole expansion in tight-binding Hartree-Fock calculations for infinite model polymers

Abstract

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