Abstract
An alternative procedure is presented for the calculation of Hamiltonian matrix elements between non-orthogonal Slater determinants. Using the singular-value decomposition theorem a simple and general expression is derived for the cofactors needed in the Löwdin formula. The algorithm proposed has a cost in terms of CPU time proportional to N 4, N being the number of electrons, and does not present any problem of data storage.
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Amovilli, C. (1997). On the Evaluation of the Matrix Elements Between Non-Orthogonal Slater Determinants. In: McWeeny, R., Maruani, J., Smeyers, Y.G., Wilson, S. (eds) Quantum Systems in Chemistry and Physics. Trends in Methods and Applications. Topics in Molecular Organization and Engineering, vol 16. Springer, Dordrecht. https://doi.org/10.1007/978-94-011-4894-8_19
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DOI: https://doi.org/10.1007/978-94-011-4894-8_19
Publisher Name: Springer, Dordrecht
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