Efficient Computation of Two-Electron Reduced Density Matrices via Selected Configuration Interaction

[Image: see text] We create an approach to efficiently calculate two-electron reduced density matrices (2-RDMs) using selected configuration interaction wavefunctions. This is demonstrated using the specific example of Monte Carlo configuration interaction (MCCI). The computation of the 2-RDMs is ac...

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Detalles Bibliográficos
Autores principales: Coe, Jeremy P., Moreno Carrascosa, Andrés, Simmermacher, Mats, Kirrander, Adam, Paterson, Martin J.
Formato: Online Artículo Texto
Lenguaje:English
Publicado: American Chemical Society 2022
Acceso en línea:https://www.ncbi.nlm.nih.gov/pmc/articles/PMC9648180/
https://www.ncbi.nlm.nih.gov/pubmed/36198067
http://dx.doi.org/10.1021/acs.jctc.2c00738

Internet

https://www.ncbi.nlm.nih.gov/pmc/articles/PMC9648180/
https://www.ncbi.nlm.nih.gov/pubmed/36198067
http://dx.doi.org/10.1021/acs.jctc.2c00738

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