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Efficient and Flexible Computation of Many-Electron Wave Function Overlaps

[Image: see text] A new algorithm for the computation of the overlap between many-electron wave functions is described. This algorithm allows for the extensive use of recurring intermediates and thus provides high computational efficiency. Because of the general formalism employed, overlaps can be c...

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Detalles Bibliográficos
Autores principales:	Plasser, Felix, Ruckenbauer, Matthias, Mai, Sebastian, Oppel, Markus, Marquetand, Philipp, González, Leticia
Formato:	Online Artículo Texto
Lenguaje:	English
Publicado:	American Chemical Society 2016
Acceso en línea:	https://www.ncbi.nlm.nih.gov/pmc/articles/PMC4785508/ https://www.ncbi.nlm.nih.gov/pubmed/26854874 http://dx.doi.org/10.1021/acs.jctc.5b01148

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