We recently published a new paper in The Journal of Physical Chemistry A that sheds light into a specific variation of double-hybrid density functionals, so-called orbital-optimised double hybrids. While initial studies hinted at a great potential of this new variation, our more detailed analysis shows that the story is not as simple as some may have inititially thought. This new insight shows that the current double hybrids highlighted in our recent, large GMTKN55 benchmark study are still the best choice for computational chemistry applications.
Congratulations to Asim on the occasion of his first first-author paper.
A. Najibi, L. Goerigk, “A comprehensive assessment of the effectiveness of orbital optimization in double-hybrid density functionals in the treatment of thermochemistry, kinetics, and noncovalent interactions“, The Journal of Physical Chemistry A 2018, published online. DOI: 10.1021/acs.jpca.8b04058
Lars Goerigk was chosen as one of two early- to mid-career researchers to attend Science at the Shine Dome 2018 sponsored by the Faculty of Science.
Science at the Shine Dome is an annual event run by the Australian Academy of Science. It will be a unique opportunity for ECRs to engage with some of Australia’s most influential scientists, the Chief Scientist of Australia, government representatives, politicians, and the media.
Welcome to Amy Hancock, who joined our group from The University of Adelaide as a Masters of Science student. All the best for your studies, Amy.
GMTKN55 and our look at the DFT zoo made it into PCCP’s 2017 HOT articles collection.
The open-access article can be found here.
Our new GMTKN55 database, which we used in one of the largest DFT benchmark studies ever published, is featured on the latest front cover of PCCP. The article can be accessed for free here.
We are grateful to the Australian Research Council (ARC) for supporting our Discovery Project 2018 bid that lists A/Prof. Brendan Abrahams, Prof. Richard Dobson, and Dr Lars Goerigk as chief investigators. Our three-year project will be funded with AUD 396,610 and will combine lab- and computer-based investigations on “Mixed Valence Coordination Polymers and their Electronic Properties”. (grant ID: DP180101413)
Our experimental-computational collaboration on “Structure–reactivity correlations of the abnormal Beckmann reaction of dihydrolevoglucosenone oxime” was recently published in Organic & Biomolecular Chemistry. This study was carried out together with the White and Williams groups at the School of Chemistry, under the leadership of the latter. Once again, it could be shown how the combination between experiment and theory can provide a more complete picture of a given chemical problem.
The full article can be found here.
We are proud to announce publication of our new GMTKN55 database for general main-group thermochemistry, kinetics and non-covalent interations, which we used to assess nearly 220 dispersion-corrected and -uncorrected Density Functional Theory (DFT) approximations.
DFT — a methodology that has been acknowledged with the Nobel Prize in Chemistry in 1998 — has become the most important tool for chemists to study chemical systems computationally. While being used by thousands worldwide on an every-day basis, it also has its disadvantages, for instance, hundreds of variations of DFT exist that all differ in reliability, which therefore leads to confusion within the user community.
A recent study by us — in collaboration with the Grimme group in Germany — provides guidelines to navigate through this plethora of methods. We present a large database to assess a method’s accuracy, which we used in one the largest DFT assessment studies to provide clear guidelines to the method user and to eliminate popular misconceptions in this area. Our recommendations are the result of a project that lasted nearly three years and required about 2 million CPU hours on high-performance computing clusters.
We hope that the reported findings will influence the way chemists carry out computational DFT studies in the future and that GMTKN55 will be adopted as a new standard for the assessment and development of electronic-structure methods.
Our article was published in Physical Chemistry Chemical Physics, and can be found here.
The GMTKN55 database itself can be accessed here.
Welcome to Marcos Casanova Páez who joins us as a new PhD student from the University of Chile.
Welcome to Ms Nisha Mehta who joins our group as a PhD student as part of the Melbourne-India Postgraduate Program between The University of Melbourne and the Indian Institute of Technology Kanpur.