Tag: Density Functional Theory

MARVEL Mini-Series

We just kicked off the Marvel Mini-series on DFT, wavefunction methods, machine learning, and metals. I showed how quantum Monte-Carlo methods as well as modern density functional approximations both have their place in the design of molecular materials. Along the

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Psi-k Highlight of the Week

Our article “Simplified DFT methods for consistent structures and energies of large systems” has appeared as Psi-k Scientific Highlight of the month. While many-body electronic structure methods become affordable for single-point energies, we see DFT as an irreplaceable tool for

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Faraday Discussion: Crystal structure prediction

Faraday Discussions on Methods and applications of crystal structure prediction took place in Cambridge, UK in July 2018. I presented our work on “Crystal structure prediction of flexible pharmaceutical-like molecules” [Faraday Discuss. 211, 275-296, 2018] and participated actively in the

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Modelling in Solid State Chemistry

Thanks everyone for putting together the summer school on Ab initio Modelling in Solid State Chemistry. The school was a great success and I am happy to have contributed a lecture on “Van der Waals interactions in the DFT framework”

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Simplified Density Functional Approximations

Our review on Simplified DFT methods for consistent structures and energies of large systems has just been published: J. Phys.: Condens. Matter 2018, 30, 213001. Even though affordable many-body electronic structure methods emerge, we still see DFT as an irreplaceable

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Quantum chemistry meets semi-classical potentials

Our new composite electronic structure methods is published and has been selected as JCP editor’s pick: J. Chem. Phys. 2018, 148, 064104. B97-3c combines a well-established density functional evaluated in compact orbital expansions with correction potentials yielding excellent molecular and

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X-ray measurements challenge theory

In a recent work, our colleagues from Bristol challenged us by measuring the anisotropic thermal expansion of the most stable Carbamazepine polymorph, an antiepileptic, antioconvulsant, bipolar disorder treatment drug. This API is used to demonstrate how the thermal expansion can

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100 citations in 1 year

Our chemical review on “Dispersion-corrected mean field electronic structure methods” published last year in the “Noncovalent interaction” special issue received a lot of attention. According to the google scholar database our article was cited over 100 times within one year

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Young Investigator Award

The Sanibel Symposium is organized yearly by the University of Florida’s Quantum Theory Project and is well known as the “Theory Meeting for Theoreticians”. I’m very happy that they recognized my contributions to the field and honored me with the

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On the stability of two-dimensional ice

The stability of so-called two-dimensional (2D) ice is re-evaluated. Recent experiments on ice formed by water under nanoconfinement provide evidence for a two-dimensional (2D) “square ice” phase. However, the interpretation of the experiments has been questioned and the stability of

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