First-principles approach with a pseudohybrid density functional for extended Hubbard interactions
For massive database-driven materials research, there are increasing demands for both fast and accurate quantum mechanical computational tools. Contemporary density functional theory (DFT) methods can be fast, sacrificing their accuracy, or be precise, consuming a significant amount of resources. He...
| Main Authors: | , |
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| Format: | Article |
| Language: | English |
| Published: |
American Physical Society
2020-12-01
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| Series: | Physical Review Research |
| Online Access: | http://doi.org/10.1103/PhysRevResearch.2.043410 |