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Machine Learning Approaches toward Orbital-free Density Functional Theory: Simultaneous Training on the Kinetic Energy Density Functional and Its Functional Derivative
[Image: see text] Orbital-free approaches might offer a way to boost the applicability of density functional theory by orders of magnitude in system size. An important ingredient for this endeavor is the kinetic energy density functional. Snyder et al. [Phys. Rev. Lett.2012, 108, 25300223004593] pre...
| Autores principales: | , , |
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| Formato: | Online Artículo Texto |
| Lenguaje: | English |
| Publicado: |
American
Chemical Society
2020
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| Acceso en línea: | https://www.ncbi.nlm.nih.gov/pmc/articles/PMC7482319/ https://www.ncbi.nlm.nih.gov/pubmed/32786898 http://dx.doi.org/10.1021/acs.jctc.0c00580 |