Emerging DFT Methods and Their Importance for Challenging Molecular Systems with Orbital Degeneracy
We briefly present some of the most modern and outstanding non-conventional density-functional theory (DFT) methods, which have largely broadened the field of applications with respect to more traditional calculations. The results of these ongoing efforts reveal that a DFT-inspired solution always e...
| Main Authors: | , |
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| Format: | Article |
| Language: | English |
| Published: |
MDPI AG
2019-11-01
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| Series: | Computation |
| Subjects: | |
| Online Access: | https://www.mdpi.com/2079-3197/7/4/62 |
| Summary: | We briefly present some of the most modern and outstanding non-conventional density-functional theory (DFT) methods, which have largely broadened the field of applications with respect to more traditional calculations. The results of these ongoing efforts reveal that a DFT-inspired solution always exists even for pathological cases. Among the set of emerging methods, we specifically mention FT-DFT, OO-DFT, RSX-DFT, MC-PDFT, and FLOSIC-DFT, complementing the last generation of existing density functionals, such as local hybrid and double-hybrid expressions. |
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| ISSN: | 2079-3197 |