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Modular implementation of the linear- and cubic-scaling orbital minimization methods in electronic structure codes using atomic orbitals
We present a code modularization approach to design efficient and massively parallel cubic- and linear-scaling solvers for electronic structure calculations using atomic orbitals. The modular implementation of the orbital minimization method, in which linear algebra and parallelization issues are ha...
| Autores principales: | , , , |
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| Formato: | Online Artículo Texto |
| Lenguaje: | English |
| Publicado: |
The Royal Society
2023
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| Materias: | |
| Acceso en línea: | https://www.ncbi.nlm.nih.gov/pmc/articles/PMC10130719/ https://www.ncbi.nlm.nih.gov/pubmed/37122948 http://dx.doi.org/10.1098/rsos.230063 |