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Constrained Density Functional Theory: A Potential-Based Self-Consistency Approach
[Image: see text] Chemical reactions, charge transfer reactions, and magnetic materials are notoriously difficult to describe within Kohn–Sham density functional theory, which is strictly a ground-state technique. However, over the last few decades, an approximate method known as constrained density...
| Autores principales: | , , , , |
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| Formato: | Online Artículo Texto |
| Lenguaje: | English |
| Publicado: |
American Chemical Society
2022
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| Acceso en línea: | https://www.ncbi.nlm.nih.gov/pmc/articles/PMC9558378/ https://www.ncbi.nlm.nih.gov/pubmed/36099643 http://dx.doi.org/10.1021/acs.jctc.2c00673 |