Two-Component GW Calculations: Cubic Scaling Implementation and Comparison of Vertex-Corrected and Partially Self-Consistent GW Variants

[Image: see text] We report an all-electron, atomic orbital (AO)-based, two-component (2C) implementation of the GW approximation (GWA) for closed-shell molecules. Our algorithm is based on the space-time formulation of the GWA and uses analytical continuation (AC) of the self-energy, and pair-atomi...

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Detalles Bibliográficos
Autores principales: Förster, Arno, van Lenthe, Erik, Spadetto, Edoardo, Visscher, Lucas
Formato: Online Artículo Texto
Lenguaje:English
Publicado: American Chemical Society 2023
Acceso en línea:https://www.ncbi.nlm.nih.gov/pmc/articles/PMC10501001/
https://www.ncbi.nlm.nih.gov/pubmed/37594901
http://dx.doi.org/10.1021/acs.jctc.3c00512

Internet

https://www.ncbi.nlm.nih.gov/pmc/articles/PMC10501001/
https://www.ncbi.nlm.nih.gov/pubmed/37594901
http://dx.doi.org/10.1021/acs.jctc.3c00512

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