A new efficient algorithm for electronic structure calculations

Eric Cancès; Claude Le Bris

A new efficient algorithm for electronic structure calculations

Eric Cancès
, Claude Le Bris

École des ponts

Research output: Chapter in Book/Report/Conference proceeding › Conference contribution › peer-review

Abstract

The problem under consideration is that of a nonlinear eigenvalue problem, known in Computational Chemistry as the Self-Consistent Field problem (in particular in the setting of the Hartree-Fock equations). We analyse the convergence of existing algorithms and propose a new approach to cure divergence cases that are experimentally observed. Numerical tests performed so far seem to demonstrate the efficiency of our method.

Original language	English
Title of host publication	European Congress on Computational Methods in Applied Sciences and Engineering, ECCOMAS 2000
Publication status	Published - 1 Dec 2000
Event	European Congress on Computational Methods in Applied Sciences and Engineering, ECCOMAS 2000 - Barcelona, Spain Duration: 11 Sept 2000 → 14 Sept 2000

Publication series

Name	European Congress on Computational Methods in Applied Sciences and Engineering, ECCOMAS 2000

Conference

Conference	European Congress on Computational Methods in Applied Sciences and Engineering, ECCOMAS 2000
Country/Territory	Spain
City	Barcelona
Period	11/09/00 → 14/09/00

Keywords

Computational chemistry
Hartree-Fock equations
Nonlinear eigenvalue problems
Self-Consistent-Field equations

Cite this

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title = "A new efficient algorithm for electronic structure calculations",

abstract = "The problem under consideration is that of a nonlinear eigenvalue problem, known in Computational Chemistry as the Self-Consistent Field problem (in particular in the setting of the Hartree-Fock equations). We analyse the convergence of existing algorithms and propose a new approach to cure divergence cases that are experimentally observed. Numerical tests performed so far seem to demonstrate the efficiency of our method.",

keywords = "Computational chemistry, Hartree-Fock equations, Nonlinear eigenvalue problems, Self-Consistent-Field equations",

author = "Eric Canc{\`e}s and \{Le Bris\}, Claude",

year = "2000",

month = dec,

day = "1",

language = "English",

isbn = "8489925704",

series = "European Congress on Computational Methods in Applied Sciences and Engineering, ECCOMAS 2000",

booktitle = "European Congress on Computational Methods in Applied Sciences and Engineering, ECCOMAS 2000",

note = "European Congress on Computational Methods in Applied Sciences and Engineering, ECCOMAS 2000 ; Conference date: 11-09-2000 Through 14-09-2000",

}

Cancès, E & Le Bris, C 2000, A new efficient algorithm for electronic structure calculations. in European Congress on Computational Methods in Applied Sciences and Engineering, ECCOMAS 2000. European Congress on Computational Methods in Applied Sciences and Engineering, ECCOMAS 2000, European Congress on Computational Methods in Applied Sciences and Engineering, ECCOMAS 2000, Barcelona, Spain, 11/09/00.

A new efficient algorithm for electronic structure calculations. / Cancès, Eric; Le Bris, Claude.
European Congress on Computational Methods in Applied Sciences and Engineering, ECCOMAS 2000. 2000. (European Congress on Computational Methods in Applied Sciences and Engineering, ECCOMAS 2000).

Research output: Chapter in Book/Report/Conference proceeding › Conference contribution › peer-review

TY - GEN

T1 - A new efficient algorithm for electronic structure calculations

AU - Cancès, Eric

AU - Le Bris, Claude

PY - 2000/12/1

Y1 - 2000/12/1

N2 - The problem under consideration is that of a nonlinear eigenvalue problem, known in Computational Chemistry as the Self-Consistent Field problem (in particular in the setting of the Hartree-Fock equations). We analyse the convergence of existing algorithms and propose a new approach to cure divergence cases that are experimentally observed. Numerical tests performed so far seem to demonstrate the efficiency of our method.

AB - The problem under consideration is that of a nonlinear eigenvalue problem, known in Computational Chemistry as the Self-Consistent Field problem (in particular in the setting of the Hartree-Fock equations). We analyse the convergence of existing algorithms and propose a new approach to cure divergence cases that are experimentally observed. Numerical tests performed so far seem to demonstrate the efficiency of our method.

KW - Computational chemistry

KW - Hartree-Fock equations

KW - Nonlinear eigenvalue problems

KW - Self-Consistent-Field equations

UR - https://www.scopus.com/pages/publications/84893391731

M3 - Conference contribution

AN - SCOPUS:84893391731

SN - 8489925704

SN - 9788489925700

T3 - European Congress on Computational Methods in Applied Sciences and Engineering, ECCOMAS 2000

BT - European Congress on Computational Methods in Applied Sciences and Engineering, ECCOMAS 2000

T2 - European Congress on Computational Methods in Applied Sciences and Engineering, ECCOMAS 2000

Y2 - 11 September 2000 through 14 September 2000

ER -

A new efficient algorithm for electronic structure calculations

Abstract

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Keywords

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