Extending the capabilities of Multi-Configurational short-range Density Functional Theory based methods

Research output: ThesisPh.D. thesis

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Abstract

The MC–srDFT model is a promising model in regards of giving a good description of complex molecular systems, that requires both a multi-configurational wavefunction, aswell as an accurate description of short-range interactions. Before this PhD thesis, the MC–srDFT model was able to describe molecular properties within the singlet linear-response framework, as well as performing open-shell calculations. All within the srGGA framework.
The capabilities of the MC–srDFT model have been extended to molecular properties that requires triplet linear-response. This extension is restricted to singlet reference wavefunction. Furthermore, the MC–srDFT model have been extended to the framework of MGGA, which have been derived an implemented for singlet linear-response, triplet linear-response and open-shell wavefunction optimizations. These newly developed MC–srDFT methods have been benchmarked for system consisting of small molecules, as well for a series of transition-metal complexes.
Through these benchmark calculations, it have been shown that the MC–srDFT model is capable of giving accurate calculated molecular properties. Surprisingly, for most of the benchmark calculations it was found that the srLDA functional was as good or better than both the srPBE and srTPSS functionals.
Original languageEnglish
Awarding Institution
  • University of Southern Denmark
Supervisors/Advisors
  • Jensen, Hans Jørgen Aagaard, Principal supervisor
Date of defence27. Oct 2021
Publisher
DOIs
Publication statusPublished - 11. Apr 2022

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