A powerful procedure for optimizing AGP states

H. J. Aa. Jensen*, B. Weiner, J. V. Ortiz, Y. Öhrn

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Resumé

We present a powerful iterative algorithm for optimizing the geminal coefficients of an antisymmetrized geminal power (AGP) wavefunction. The algorithm is based on the lowest eigenvector of a matrix closely related to the Hessian of the problem. This matrix can be derived either by using Euler's theorem or by utilizing a unitary group approach. Two important features of the scheme are that it will always converge towards a minimum and that in the neighborhood of a minimum it is comparable to a quadratically convergent Newton‐Raphson method.

OriginalsprogEngelsk
TidsskriftInternational Journal of Quantum Chemistry
Vol/bind22
Udgave nummer16 S
Sider (fra-til)615-631
Antal sider17
ISSN0020-7608
DOI
StatusUdgivet - 1. jan. 1982

Fingeraftryk

matrices
Wave functions
Eigenvalues and eigenfunctions
eigenvectors
theorems
coefficients

Citer dette

Jensen, H. J. Aa. ; Weiner, B. ; Ortiz, J. V. ; Öhrn, Y. / A powerful procedure for optimizing AGP states. I: International Journal of Quantum Chemistry. 1982 ; Bind 22, Nr. 16 S. s. 615-631.
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A powerful procedure for optimizing AGP states. / Jensen, H. J. Aa.; Weiner, B.; Ortiz, J. V.; Öhrn, Y.

I: International Journal of Quantum Chemistry, Bind 22, Nr. 16 S, 01.01.1982, s. 615-631.

Publikation: Bidrag til tidsskriftTidsskriftartikelForskningpeer review

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