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.
| Originalsprog | Engelsk |
|---|---|
| Tidsskrift | International Journal of Quantum Chemistry |
| Vol/bind | 22 |
| Udgave nummer | 16 S |
| Sider (fra-til) | 615-631 |
| Antal sider | 17 |
| ISSN | 0020-7608 |
| DOI | |
| Status | Udgivet - 1. jan. 1982 |
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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 tidsskrift › Tidsskriftartikel › Forskning › peer review
TY - JOUR
T1 - A powerful procedure for optimizing AGP states
AU - Jensen, H. J. Aa.
AU - Weiner, B.
AU - Ortiz, J. V.
AU - Öhrn, Y.
PY - 1982/1/1
Y1 - 1982/1/1
N2 - 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.
AB - 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.
UR - http://www.scopus.com/inward/record.url?scp=84990643491&partnerID=8YFLogxK
U2 - 10.1002/qua.560220853
DO - 10.1002/qua.560220853
M3 - Journal article
VL - 22
SP - 615
EP - 631
JO - International Journal of Quantum Chemistry
JF - International Journal of Quantum Chemistry
SN - 0020-7608
IS - 16 S
ER -