Abstrakt
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 |
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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 |