Thesis / Dissertation

Finding the Best Ingredients of Density Functional Approximations for Ground-state Molecular Chemistry

Asim Najibi, Lars Goerigk (ed.)

Published : 2021


This thesis involves the analysis of the form, efficiency and applicability of leading density functional approximations (DFAs) for modelling ground-state molecular chemistry. Firstly, the DFT-NL methodology of including a density-based nonlocal correlation term to an exchange-correlation density functional is shown to be beneficial for many DFAs. It is also shown that the nonlocal term can be computed in one step after the self-consistent-field (SCF) procedure without loss of accuracy. The assessment in this study is based on the GMTKN55 database of general main group thermochemistry, kinetics and noncovalent interactions. Special emphasis is placed on the B97M-V, wB97X-V and wB97M-V DFT-N..

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University of Melbourne Researchers