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BEGIN:VEVENT
UID:DSC-20818
DTSTART;TZID=Europe/Berlin:20241028T163000
SEQUENCE:1730097586
TRANSP:OPAQUE
DTEND;TZID=Europe/Berlin:20241028T173000
URL:https://dresden-science-calendar.org/calendar/en/detail/20818
LOCATION:MPI-PKS\, Nöthnitzer Straße 3801187 Dresden
SUMMARY:Kühne: In silicon design of sustainable systems
CLASS:PUBLIC
DESCRIPTION:Speaker: Prof. Thomas Kühne\nInstitute of Speaker: University 
 of Paderborn\nTopics:\nPhysik\n Location:\n  Name: MPI-PKS ()\n  Street: N
 öthnitzer Straße 38\n  City: 01187 Dresden\n  Phone: + 49 (0)351 871 0\n
   Fax: \nDescription: A novel massively parallel electronic structure meth
 od [1]\, which is suitable for modern GPU-and FPGA-based hardware accelera
 tors is presented [2]. In combination with the previously developed second
  generation Car-Parrinello molecular dynamics approach [3\,4]\, and an ene
 rgy decomposition analysis method based on absolutely localized molecular 
 orbitals [5\,6]\, this not only allows for atomistic ab-intio molecular dy
 namics simulations on previously inaccessible length and time scales\, but
  also provide unprecedented insights into the nature of chemical bonding i
 n complex condensed phase systems. Beside green “on-water” catalysis\,
  the e ectiveness of this new combined computational technique is demonstr
 ated on selected sustainable systems\, such as 2D graphitic carbon-nitride
  photocatalysts. Moreover\, “inverse design”\, machine learning and hi
 gh-throughput screening techniques to determine the structure of complex d
 isordered systems from first principles [7]\, as well as a novel hybrid qu
 antum computing algorithm to exactly solve the electronic Schrödinger equ
 ation [8]\, will be showcased on the example of Weyl-semimetal-based water
  splitting.  [1] D. Richters and T. D. Kühne\, J. Chem. Phys. 140\, 13410
 9 (2014). [2] R. Schade\, T. Kenter\, H. Elgabarty\, M. Lass\, O. Schütt\
 , A. Lazzaro\, H. Pabst\, S. Mohr\, J. Hutter\, T. D. Kühne and C. Plessl
 \, Parallel Computing 111\, 102910 (2022). [3] T. D. Kühne\, M. Krack\, F
 . Mohamed and M. Parrinello\, Phys. Rev. Lett. 98\, 066401 (2007). [4] T. 
 D. Kühne et al.\, J. Chem. Phys. 152\, 194103 (2020). [5] T. D. Kühne an
 d R. Z. Khaliullin\, Nature Commun. 4\, 1450 (2013). [6] H. Elgabarty\, R.
  Z. Khaliullin\, Nature Commun. 6\, 8318 (2015). [7] J. H. Los\, S. Gabard
 i\, M. Bernasconi and T. D. Kühne\, Comp. Mat. Sci. 117\, 7 (2016). [8] R
 . Schade\, C. Bauer\, K. Tamoev\, L. Mazur\, C. Plessl and T. D. Kühne\, 
 Phys. Rev. Research 4\, 033160 (2022).
DTSTAMP:20260406T055531Z
CREATED:20240419T053747Z
LAST-MODIFIED:20241028T063946Z
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