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TYC@UCL: Control and prediction of molecular crystal properties by multilevel strategies

Gerit Brandenburg, TYC JRF

Friday 9th March 2018
Time: 1-2pm
Venue: Nyholm Room, Christopher Ingold Building, UCL
Contact: Karen Stoneham
Tel: 02076797306

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]. At the heart of this endeavor is Kohn-Sham density functional theory (DFT), which will most likely continue to be the method of choice for the generation of reliable geometries in the foreseeable future [2]. 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 semiempirical methods, and thus, cover many orders of magnitudes in computational efficiency. Particular attention is paid to highly accurate DMC lattice energies [3] and the design of a new cost-efficient screened exchange hybrid functional HSE-3c [4]. 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 [5, 6].

Key references
[1] S. L. Price* and J. G. Brandenburg, Molecular Crystal Structure Prediction; Non-covalent interactions in
Quantum Chemistry and Physics, G. DiLabio, A. Otero-de-la-Roza, Eds., Elsevier Australia, 2017.
[2] S. Grimme*, A. Hansen, J. G. Brandenburg, C. Bannwarth, Chem. Rev. 2016, 116, 5105.
[3] A. Zen, J. G. Brandenburg, J. Klimeš, A. Tkatchenko, D. Alfè, A. Michaelides*, Proc. Natl. Acad. Sci. U.S.A
2018, in press.
[4] J. G. Brandenburg*, E. Caldeweyher, S. Grimme, Phys. Chem. Chem. Phys. 2016, 18, 15519.
[5] A. M. Reilly*, R. I. Cooper, C. S. Adjiman, S. Bhattacharya, A. D. Boese, J. G. Brandenburg, P. J. Bygrave,
R. Bylsma, J. E. Campbell, R. Car, et al. Acta. Cryst. B 2016, 72, 439.
[6] J. G. Brandenburg*, S. Grimme Acta. Cryst. B 2016, 72, 502.

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    Geritt Brandenburg
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