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SUMMARY:Time Reversal Symmetries and the Simulation of Charge Transport in
  an External Magnetic Field - Dr Sara Bonella\, EPFL
DTSTART:20180207T141500Z
DTEND:20180207T151500Z
UID:TALK77391@talks.cam.ac.uk
CONTACT:Lisa Masters
DESCRIPTION:Classical molecular dynamics simulations of ionic charge trans
 port in condensed phase systems subject to an external magnetic field are 
 surprisingly uncommon. This is due to two main difficulties. First\, the n
 on-canonical form of the Hamiltonian breaks standard time reversal invaria
 nce and key statistical relations do not hold in standard form. Second\, t
 he coupling between coordinates and momenta induced by the Lorentz force h
 inders straightforward application of common algorithms (e.g. velocity Ver
 let\, Nose-Hoover thermostat) and of the periodic boundary conditions usua
 lly applied for bulk simulations. Recent work showing how these conceptual
  and practical difficulties can be circumvented will be presented in this 
 talk. A set of generalized time reversal operations [1\,2] enabling to rei
 nstate standard properties of time-correlation functions under the symmetr
 y and predict null transport coefficients will be illustrated. A new\, Lio
 villian-based\, integration algorithm for these systems will then be prese
 nted [3]. Finally\, the application of these develpoments to charge transp
 ort in molten NaCl and in the superionic phase of AgI\, with specific focu
 s on detecting the possible on-set of the ionic Hall effect in these syste
 ms\, will  be discussed [4].\n\n[1] S. Bonella\, G. Ciccotti and L. Rondon
 i EPL 108 60004 (2014)\n[2] S. Bonella\, A. Coretti\, L. Rondoni and G. Ci
 ccotti\, Phys. Rev. E 96 012160 (2017)\n[3] F. Mouhat\, S. Bonella and C. 
 Pierleoni Mol. Phys. 111 3651 (2013)\n[4] L. Gagliardi\, S. Bonella. Phys.
  Rev. B 94 134426 (2016)\n
LOCATION:Department of Chemistry\, Cambridge\, Unilever lecture theatre
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