Journal article
A Trip to the density functional theory zoo: Warnings and recommendations for the user
L Goerigk, N Mehta
Australian Journal of Chemistry | CSIRO PUBLISHING | Published : 2019
DOI: 10.1071/CH19023
Abstract
This account is written for general users of density functional theory (DFT) methods as well as experimental researchers who are new to the field and would like to conduct such calculations. Its main emphasis lies on how to find a way through the confusing 'zoo' of DFT by addressing common misconceptions and highlighting those modern methods that should ideally be used in calculations of energetic properties and geometries. A particular focus is on highly popular methods and the important fact that popularity does not imply accuracy. In this context, we present a new analysis of the openly available data published in Swart and co-workers' famous annual 'DFT poll' (http://www.marcelswart.eu/d..
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Awarded by Melbourne Bioinformatics
Awarded by National Computational Infrastructure (NCI) National Facility within the National Computational Merit Allocation Scheme
Funding Acknowledgements
We would like to thank Profs Marcel Swart, Matthias Bickelhaupt, and Miquel Duran for conducting the annual DFT poll and making the results freely accessible to the public. LG acknowledges the 2017 RACI Physical Chemistry Division Lectureship awarded by the Royal Australian Chemical Institute. LG is also grateful for generous resource allocations from Melbourne Bioinformatics (Project RA0005) and the National Computational Infrastructure (NCI) National Facility within the National Computational Merit Allocation Scheme (Project fk5) over the past years. NM is the recipient of a 'Melbourne International Engagement Award' (MIEA) offered through the Melbourne India Postgraduate Program and a 'Melbourne Research Scholarship'.