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.

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.

New article in PCCP and recognition as an Emerging Investigator

Congratulations to Dale on his first paper. The article published in Physical Chemistry Chemical Physics (PCCP) deals with a yet-to-be-solved problem in Density Functional Theory (DFT), namely the one-electron selfinteraction error, and is of importance to both DFT users and developers.

The article has been included in PCCP’s inaugural “PCCP Emerging Investigators” Themed Collection and recognises Dr Lars Goerigk as an emerging investigator in the field of Physical Chemistry. The article can be found here.

Cover feature

Our recently published joint article on redox-active coordination polymers has been chosen as the cover feature in Eur. J. Inorg. Chem. The link to the article is here.


Number of posts found: 72