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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...
| Autores principales: | , , , , , , |
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| Formato: | Online Artículo Texto |
| Lenguaje: | English |
| Publicado: |
American Chemical Society
2022
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| 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 |