Computation (Nov 2019)

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

  • E. San-Fabián,
  • J. C. Sancho-García

DOI
https://doi.org/10.3390/computation7040062
Journal volume & issue
Vol. 7, no. 4
p. 62

Abstract

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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.

Keywords