Finding Density Functionals with Machine Learning
| dc.contributor.author | Snyder, John C. | |
| dc.contributor.author | Rupp, Matthias | |
| dc.contributor.author | Hansen, Katja | |
| dc.contributor.author | Müller, Klaus-Robert | |
| dc.contributor.author | Burke, Kieron | |
| dc.date.accessioned | 2020-12-17T14:29:21Z | |
| dc.date.available | 2020-12-17T14:29:21Z | |
| dc.date.issued | 2012-06-22 | eng |
| dc.description.abstract | Machine learning is used to approximate density functionals. For the model problem of the kinetic energy of noninteracting fermions in 1D, mean absolute errors below 1 kcal/mol on test densities similar to the training set are reached with fewer than 100 training densities. A predictor identifies if a test density is within the interpolation region. Via principal component analysis, a projected functional derivative finds highly accurate self-consistent densities. The challenges for application of our method to real electronic structure problems are discussed. | eng |
| dc.description.version | published | eng |
| dc.identifier.arxiv | 1112.5441 | eng |
| dc.identifier.doi | 10.1103/PhysRevLett.108.253002 | eng |
| dc.identifier.pmid | 23004593 | eng |
| dc.identifier.uri | https://kops.uni-konstanz.de/handle/123456789/52164 | |
| dc.language.iso | eng | eng |
| dc.rights | terms-of-use | |
| dc.rights.uri | https://rightsstatements.org/page/InC/1.0/ | |
| dc.subject.ddc | 004 | eng |
| dc.title | Finding Density Functionals with Machine Learning | eng |
| dc.type | JOURNAL_ARTICLE | eng |
| dspace.entity.type | Publication | |
| kops.citation.bibtex | @article{Snyder2012-06-22Findi-52164,
year={2012},
doi={10.1103/PhysRevLett.108.253002},
title={Finding Density Functionals with Machine Learning},
number={25},
volume={108},
issn={0031-9007},
journal={Physical Review Letters},
author={Snyder, John C. and Rupp, Matthias and Hansen, Katja and Müller, Klaus-Robert and Burke, Kieron},
note={Article Number: 253002}
} | |
| kops.citation.iso690 | SNYDER, John C., Matthias RUPP, Katja HANSEN, Klaus-Robert MÜLLER, Kieron BURKE, 2012. Finding Density Functionals with Machine Learning. In: Physical Review Letters. American Physical Society (APS). 2012, 108(25), 253002. ISSN 0031-9007. eISSN 1079-7114. Available under: doi: 10.1103/PhysRevLett.108.253002 | deu |
| kops.citation.iso690 | SNYDER, John C., Matthias RUPP, Katja HANSEN, Klaus-Robert MÜLLER, Kieron BURKE, 2012. Finding Density Functionals with Machine Learning. In: Physical Review Letters. American Physical Society (APS). 2012, 108(25), 253002. ISSN 0031-9007. eISSN 1079-7114. Available under: doi: 10.1103/PhysRevLett.108.253002 | eng |
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| kops.sourcefield.plain | Physical Review Letters. American Physical Society (APS). 2012, 108(25), 253002. ISSN 0031-9007. eISSN 1079-7114. Available under: doi: 10.1103/PhysRevLett.108.253002 | eng |
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