Welcome to Joshua Van Dijk
Welcome to Joshua Van Dijk who joins our group over summer for his third-year research project.
The Goerigk Research Group
Theoretical and Computational Quantum Chemistry
Award for Dale Lonsdale
Congratulations to Dale Lonsdale for having been awarded the award for the best student demonstrator in second year at this year’s School of Chemistry awards night.
2020 Rennie Memorial Medal awarded to Lars Goerigk
Dr Lars Goerigk won a 2020 Rennie Memorial Medal, the highest national prize awarded to early career researchers by the Royal Australian Chemical Institute (RACI). With this award, the RACI recognises our contributions to the field of Density Functional Theory (DFT) which helped closing the gap between DFT developers and users, informed users on the currently best practice in the field, and included some of the currently best DFT methods for the treatment of excited-state problems.
New article on fast DFT-D4 variants of leading DFT methods
Congrats to Asim Najibi on his newest paper in the Journal of Computational Chemistry. The paper presents DFT-D4 variants of the leading (ω)B97M/X class of functionals for energy and geometries. The latter can also be obtained quite accurately with our older DFT-D3 versions from 2018, as we show in this new paper. The article can be found here.
New article on time-dependent double hybrid DFT
Congratulations to Marcos who published his latest contribution to the field of time-dependent range-separated double hybrids for excitation energies in a special issue on 65 Years of Electron Transfer in The Journal of Chemical Physics.
This is the first study that also considers time-dependent PBE-based double hybrids with range-separation for excited states, one of the few that systematically compares the conventional time-dependent DFT scheme with the faster Tamm-Dancoff Approximation for double hybrids, and the first study since 2007 that considers double hybrid performance for technologically relevant triplet excited states. Our previously published ωB2GP-PLYP functional comes out again as one of the most robust an accurate excited-state functionals on the market. Its singlet-state implementation already forms part of ORCA4.2 and our triplet implantation will be part of the next release. The article can be accessed here.
Front cover in PCCP
Recently, we shared the news of an article by Dale Lonsdale that had been published in PCCP’s inaugural “Emerging Investigators” and the “2020 Hot Article” Themed Collections. The same article has now also been recognised on the journal’s front cover. The 26-page article is one of the largest investigations of the one-electron self-interaction-error, a puzzling and yet-to-be-solved problem in Density Functional Theory, and can be accessed here. We would like to thank Nez Novikova for designing the cover image.
Lars Goerigk appointed to inaugural Chemical Reviews Early Career Advisory Board
Dr Lars Goerigk has joined the inaugural Early Career Advisory Board of Chemical Reviews as one of ten international early and mid-career researchers. The list of all board members can be found in a separate announcement recently made by Chemical Reviews:
New account takes you to the TD-DFT zoo
As a follow up to last year’s popular trip to the ground-state DFT zoo, we now take non-expert users on a trip to the TD-DFT zoo for excited-state problems. Our account is also the first comprehensive review of time-dependent double-hybrid DFT, a field to which we have contributed over the past years, incl. our last year’s publication of the currently most accurate TD-DFT methods for organic molecules. Our account can be accessed for free here.
New article on semi-conducting mixed-valent coordination polymers
We are glad to have been involved in a collaboration on semi-conducting mixed-valent coordination polymers led by the Abrahams group at the School of Chemistry with involvement of the D’Alessandro group at the University of Sydney. The article has just been published in the Journal of Materials Chemistry C and can be found here.
Article on the self-interaction error now part of PCCP’s 2020 Hot Article Themed Collection
Our recent article on the one-electron self-interaction error that got published as part of PCCP’s inaugural Emerging Investigators Themed Collection, has been included to the journal’s 2020 Hot Article Themed Collection. This demonstrates the importance of Dale Lonsdale’s work to both developers and users of Density Functional Theory methods. The article can be found here.
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