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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| Other Authors: | , |
| Format: | Article |
| Language: | English |
| Published: |
American Chemical Society,
2017-06-20T14:17:18Z.
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| Subjects: | |
| Online Access: | Get fulltext |