Berlin 2018 – wissenschaftliches Programm

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O: Fachverband Oberflächenphysik

O 31: Focus Session: Frontiers of Electronic-Structure Theory: Correlated Electron Materials III (joint session O/MM/DS/TT/CPP)

O 31.1: Vortrag

Dienstag, 13. März 2018, 10:30–11:00, HL 001

Control and prediction of molecular crystal properties by multilevel strategies — •Jan Gerit Brandenburg — London Centre for Nanotechnology, Department of Physics and Astronomy, University College London, 20 Gordon Street, London, U.K.

Computational material science is a dynamic and thriving area of modern scientific research. Approaches based on the fundamental laws of quantum mechanics are now integral to almost any materials design initiative in academia and industry, underpinning efforts such as the Materials Genome initiative or the computational crystal structure prediction [1]. I will present a hierarchy of quantum chemical methods designed for this purpose, in particular targeting molecular crystals and their property prediction. The methods range from high-level diffusion Monte-Carlo (DMC) to London dispersion inclusive DFT, and thus, cover many orders of magnitudes in computational efficiency [2,3]. I will demonstrate the application to the 6th blind test for organic crystal structure prediction. Comparisons to other state-of-the-art methods indicate both success and remaining challenges in the recent method developments [4].

[1] S. L. Price and J. G. Brandenburg, Molecular Crystal Structure Prediction; Elsevier Australia, 2017.

[2] A. Zen, J. G. Brandenburg, J. Klimeš, A. Tkatchenko, D. Alfè, A. Michaelides, 2017, submitted.

[3] J. G. Brandenburg, E. Caldeweyher, S. Grimme, Phys. Chem. Chem. Phys. 2016, 18, 15519.

[4] A. M. Reilly, et al. Acta. Cryst. B 2016, 72, 439.

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