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Machine Learning of Quasiparticle Energies in Molecules and Clusters
[Image: see text] We present a Δ-machine learning approach for the prediction of GW quasiparticle energies (ΔMLQP) and photoelectron spectra of molecules and clusters, using orbital-sensitive representations (OSRs) based on molecular Cartesian coordinates in kernel ridge regression-based supervised...
| Autores principales: | , |
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| Formato: | Online Artículo Texto |
| Lenguaje: | English |
| Publicado: |
American Chemical Society
2021
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| Acceso en línea: | https://www.ncbi.nlm.nih.gov/pmc/articles/PMC8359011/ https://www.ncbi.nlm.nih.gov/pubmed/34314186 http://dx.doi.org/10.1021/acs.jctc.1c00520 |