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...
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| Format: | Article |
| Language: | English |
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MDPI AG
2019-11-01
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| Series: | Computation |
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| Online Access: | https://www.mdpi.com/2079-3197/7/4/62 |
| _version_ | 1817991054572388352 |
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| author | E. San-Fabián J. C. Sancho-García |
| author_facet | E. San-Fabián J. C. Sancho-García |
| author_sort | E. San-Fabián |
| collection | DOAJ |
| description | 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. |
| first_indexed | 2024-04-14T01:07:01Z |
| format | Article |
| id | doaj.art-43a39ab3e9fb46b0ac27fc1d59c6d6c4 |
| institution | Directory Open Access Journal |
| issn | 2079-3197 |
| language | English |
| last_indexed | 2024-04-14T01:07:01Z |
| publishDate | 2019-11-01 |
| publisher | MDPI AG |
| record_format | Article |
| series | Computation |
| spelling | doaj.art-43a39ab3e9fb46b0ac27fc1d59c6d6c42022-12-22T02:21:11ZengMDPI AGComputation2079-31972019-11-01746210.3390/computation7040062computation7040062Emerging DFT Methods and Their Importance for Challenging Molecular Systems with Orbital DegeneracyE. San-Fabián0J. C. Sancho-García1Departamento de Química Física, Universidad de Alicante, E-03080 Alicante, SpainDepartamento de Química Física, Universidad de Alicante, E-03080 Alicante, SpainWe 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.https://www.mdpi.com/2079-3197/7/4/62density-functional theorystrongly correlated systemsnon-standard dft methodsemerging dft methods |
| spellingShingle | E. San-Fabián J. C. Sancho-García Emerging DFT Methods and Their Importance for Challenging Molecular Systems with Orbital Degeneracy Computation density-functional theory strongly correlated systems non-standard dft methods emerging dft methods |
| title | Emerging DFT Methods and Their Importance for Challenging Molecular Systems with Orbital Degeneracy |
| title_full | Emerging DFT Methods and Their Importance for Challenging Molecular Systems with Orbital Degeneracy |
| title_fullStr | Emerging DFT Methods and Their Importance for Challenging Molecular Systems with Orbital Degeneracy |
| title_full_unstemmed | Emerging DFT Methods and Their Importance for Challenging Molecular Systems with Orbital Degeneracy |
| title_short | Emerging DFT Methods and Their Importance for Challenging Molecular Systems with Orbital Degeneracy |
| title_sort | emerging dft methods and their importance for challenging molecular systems with orbital degeneracy |
| topic | density-functional theory strongly correlated systems non-standard dft methods emerging dft methods |
| url | https://www.mdpi.com/2079-3197/7/4/62 |
| work_keys_str_mv | AT esanfabian emergingdftmethodsandtheirimportanceforchallengingmolecularsystemswithorbitaldegeneracy AT jcsanchogarcia emergingdftmethodsandtheirimportanceforchallengingmolecularsystemswithorbitaldegeneracy |