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SUMMARY:Novel Approaches to Unravel the Nature of On-Water Catalysis - Pro
 fessor Thomas D. Kühne\, CASUS Helmholtz-Zentrum Dresden-Rossendorf
DTSTART:20241127T150000Z
DTEND:20241127T160000Z
UID:TALK216247@talks.cam.ac.uk
CONTACT:Lisa Masters
DESCRIPTION:A novel massively parallel algorithm [1]\, which is suitable f
 or modern GPU and FPGA-based hardware accelerators by exploiting the appro
 ximate computing paradigm [2]\, is presented. In combination with the prev
 iously developed second generation Car-Parrinello molecular dynamics appro
 ach [3]\, and an energy decomposition analysis method based on absolutely 
 localized molecular orbitals [4\,5]\, this not only allows for atomistic a
 b-intio molecular dynamics simulations on previously inaccessible length a
 nd time scales\, but also provide unprecedented insights into the nature o
 f chemical bonding in complex condensed phase systems. Beside green “on-
 water” catalysis\, the effectiveness of this new combined computational 
 technique is demonstrated on a variety of different sustainable systems\, 
 such as polymer electrolyte fuel cells and Li-ion batteries. Moreover\, no
 vel “inverse design”\, machine learning and high-throughput screening 
 techniques to determine the structure of complex disordered systems from f
 irst principles [6\,7]\, which are in agreement with available experimenta
 l data or desired predetermined target properties\, will be showcased on t
 he example of non-volatile phase change materials\, CIGS-based thin-film s
 olar cells and Weyl-semimetal photocatalysts for water splitting [8-10].\n
 \n[1] T. D. Kühne et al.\, J. Chem. Phys. 152\, 194103 (2020).\n[2] R.Sch
 ade\,T.Kenter\,H.Elgabarty\,M.Lass\,O.Schütt\,A.Lazzaro\,H.Pabst\,S.Mohr\
 ,J.\nHutter\, T. D. Kühne and C. Plessl\, arXiv:2104.08245\, submitted to
  Parallel Computing.\n[3] T. D. Kühne\, M. Krack\, F. Mohamed and M. Parr
 inello\, Phys. Rev. Lett. 98\, 066401 (2007).\n[4] R. Z. Khaliullin and T.
  D. Kühne\, Phys. Chem. Chem. Phys. 15\, 15746 (2013).\n[5] T. D. Kühne 
 and R. Z. Khaliullin\, Nature Commun. 4\, 1450 (2013).\n[6] J. H. Los and 
 T. D. Kühne\, Phys. Rev. B 87\, 214202 (2013).\n[7] J. H. Los\, S. Gabard
 i\, M. Bernasconi and T. D. Kühne\, Comp. Mat. Sci. 117\, 7 (2016).\n[8] 
 H. Mirhosseini\, R. K. M. Raghupathy\, S. K. Sahoo\, H. Wiebeler\, M. Chug
 h and T. D. Kühne\, Phys. Chem. Chem. Phys. 2\, 26682 (2020).\n[9] H. Wie
 beler\, R. K. M. Raghupathy\, H. Mirhosseini and T. D. Kühne\, J. Phys. M
 ater. 4\, 015004 (2021).\n[10] A. Ranjbar\, H. Mirhosseini and T. D. Kühn
 e\, J. Phys. Mater. 5\, 015001 (2021).
LOCATION:Unilever Lecture Theatre\, Yusuf Hamied Department of Chemistry
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