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Machine-learned approximations to Density Functional Theory Hamiltonians
Large scale Density Functional Theory (DFT) based electronic structure calculations are highly time consuming and scale poorly with system size. While semi-empirical approximations to DFT result in a reduction in computational time versus ab initio DFT, creating such approximations involves signific...
Shranjeno v:
| izdano v: | Sci Rep |
|---|---|
| Main Authors: | , |
| Format: | Artigo |
| Jezik: | Inglês |
| Izdano: |
Nature Publishing Group
2017
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| Teme: | |
| Online dostop: | https://ncbi.nlm.nih.gov/pmc/articles/PMC5309850/ https://ncbi.nlm.nih.gov/pubmed/28198471 https://ncbi.nlm.nih.govhttp://dx.doi.org/10.1038/srep42669 |
| Oznake: |
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