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Machine Learning Adaptive Basis Sets for Efficient Large Scale Density Functional Theory Simulation
[Image: see text] It is chemically intuitive that an optimal atom centered basis set must adapt to its atomic environment, for example by polarizing toward nearby atoms. Adaptive basis sets of small size can be significantly more accurate than traditional atom centered basis sets of the same size. T...
| Autores principales: | , |
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| Formato: | Online Artículo Texto |
| Lenguaje: | English |
| Publicado: |
American
Chemical Society
2018
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| Acceso en línea: | https://www.ncbi.nlm.nih.gov/pmc/articles/PMC6096449/ https://www.ncbi.nlm.nih.gov/pubmed/29957943 http://dx.doi.org/10.1021/acs.jctc.8b00378 |