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Extending density functional embedding theory for covalently bonded systems
Quantum embedding theory aims to provide an efficient solution to obtain accurate electronic energies for systems too large for full-scale, high-level quantum calculations. It adopts a hierarchical approach that divides the total system into a small embedded region and a larger environment, using di...
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| Publicat a: | Proc Natl Acad Sci U S A |
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| Autors principals: | , |
| Format: | Artigo |
| Idioma: | Inglês |
| Publicat: |
National Academy of Sciences
2017
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| Matèries: | |
| Accés en línia: | https://ncbi.nlm.nih.gov/pmc/articles/PMC5754786/ https://ncbi.nlm.nih.gov/pubmed/29203675 https://ncbi.nlm.nih.govhttp://dx.doi.org/10.1073/pnas.1712611114 |
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