Titel
Exploring density functional subspaces with genetic algorithms
Abstract
We use a genetic algorithm to explore the subspace of combination and parametrization patterns spanned by a set of popular exchange and correlation functional approximations. Using the well-balanced GMTKN30 benchmark database to guide the evolutionary process, we find that the genetic algorithm is able to recover variants of several popular generalized gradient approximation functionals and hybrid functionals. For the latter class, the algorithm is able to identify a reparametrized version of the three-parameter hybrid B3PW91, which shows significantly improved performance compared to conventional versions of B3PW91. Furthermore, the possible application of this algorithm to automatically construct so-called “niche”-functionals—specially tailored to specific applications—is demonstrated.
Stichwort
Genetic algorithmDensity functional theoryComputational chemistry
Objekt-Typ
Sprache
Englisch [eng]
Persistent identifier
https://phaidra.univie.ac.at/o:944968
Erschienen in
Titel
Monatshefte für Chemie - Chemical Monthly
Band
150
Ausgabe
2
Seitenanfang
173
Seitenende
182
Verlag
Springer Nature
Erscheinungsdatum
2018
Zugänglichkeit
Rechteangabe
© The Author(s) 2018

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