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Discovering charge density functionals and structure-property relationships with PROPhet: A general framework for coupling machine learning and first-principles methods
Modern ab initio methods have rapidly increased our understanding of solid state materials properties, chemical reactions, and the quantum interactions between atoms. However, poor scaling often renders direct ab initio calculations intractable for large or complex systems. There are two obvious ave...
| Autores principales: | , , |
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| Formato: | Online Artículo Texto |
| Lenguaje: | English |
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Nature Publishing Group UK
2017
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| Acceso en línea: | https://www.ncbi.nlm.nih.gov/pmc/articles/PMC5430634/ https://www.ncbi.nlm.nih.gov/pubmed/28446748 http://dx.doi.org/10.1038/s41598-017-01251-z |