MRChem Multiresolution Analysis Code for Molecular Electronic Structure Calculations: Performance and Scaling Properties

[Image: see text] MRChem is a code for molecular electronic structure calculations, based on a multiwavelet adaptive basis representation. We provide a description of our implementation strategy and several benchmark calculations. Systems comprising more than a thousand orbitals are investigated at...

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Detalles Bibliográficos
Autores principales: Wind, Peter, Bjørgve, Magnar, Brakestad, Anders, Gerez S., Gabriel A., Jensen, Stig Rune, Eikås, Roberto Di Remigio, Frediani, Luca
Formato: Online Artículo Texto
Lenguaje:English
Publicado: American Chemical Society 2022
Acceso en línea:https://www.ncbi.nlm.nih.gov/pmc/articles/PMC9835826/
https://www.ncbi.nlm.nih.gov/pubmed/36410396
http://dx.doi.org/10.1021/acs.jctc.2c00982

Internet

https://www.ncbi.nlm.nih.gov/pmc/articles/PMC9835826/
https://www.ncbi.nlm.nih.gov/pubmed/36410396
http://dx.doi.org/10.1021/acs.jctc.2c00982

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