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Review

Emerging DFT Methods and Their Importance for Challenging Molecular Systems with Orbital Degeneracy

Departamento de Química Física, Universidad de Alicante, E-03080 Alicante, Spain
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Received: 11 October 2019 / Revised: 26 October 2019 / Accepted: 2 November 2019 / Published: 3 November 2019
(This article belongs to the Special Issue New Advances in Density Functional Theory and Its Application)
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. View Full-Text
Keywords: density-functional theory; strongly correlated systems; non-standard DFT methods; emerging DFT methods density-functional theory; strongly correlated systems; non-standard DFT methods; emerging DFT methods
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MDPI and ACS Style

San-Fabián Maroto, E.; Sancho-García, J.-C. Emerging DFT Methods and Their Importance for Challenging Molecular Systems with Orbital Degeneracy. Computation 2019, 7, 62. https://0-doi-org.brum.beds.ac.uk/10.3390/computation7040062

AMA Style

San-Fabián Maroto E, Sancho-García J-C. Emerging DFT Methods and Their Importance for Challenging Molecular Systems with Orbital Degeneracy. Computation. 2019; 7(4):62. https://0-doi-org.brum.beds.ac.uk/10.3390/computation7040062

Chicago/Turabian Style

San-Fabián Maroto, Emilio, and Juan-Carlos Sancho-García. 2019. "Emerging DFT Methods and Their Importance for Challenging Molecular Systems with Orbital Degeneracy" Computation 7, no. 4: 62. https://0-doi-org.brum.beds.ac.uk/10.3390/computation7040062

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