Adapting DFT+U for the Chemically Motivated Correction of Minimal Basis Set Incompleteness
Recent algorithmic and hardware advances have enabled the application of electronic structure methods to the study of large-scale systems such as proteins with O(103) atoms. Most such methods benefit greatly from the use of reduced basis sets to further enhance their speed, but truly minimal basis s...
| Main Authors: | , , , |
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| Outros Autores: | |
| Formato: | Artigo |
| Idioma: | en_US |
| Publicado em: |
American Chemical Society
2017
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| Acesso em linha: | http://hdl.handle.net/1721.1/110047 https://orcid.org/0000-0001-9342-0191 https://orcid.org/0000-0001-9028-6708 |