New article on time-dependent double hybrids

Congratulations to Marcos on our first new publication in 2021. In a letter to the editor we correct an inadvertently given, incomplete account of previous developments and insights in the field of time‐dependent double‐hybrid density functionals given in a paper from 2020, and disprove the therein made claim that global double hybrids are able to describe charge‐transfer excitations. Instead, we show that the time-dependent range-separated double hybrids developed by Marcos in 2019 should be used to treat charge-transfer excitations more accurately. Our letter to the editor was published in the Journal of Computational Chemistry and can be found here.

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.

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.

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