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CATEGORIES:Theory - Chemistry Research Interest Group
SUMMARY:Time Reversal Symmetries and the Simulation of Cha
rge Transport in an External Magnetic Field - Dr S
ara Bonella\, EPFL
DTSTART;TZID=Europe/London:20180207T141500
DTEND;TZID=Europe/London:20180207T151500
UID:TALK77391AThttp://talks.cam.ac.uk
URL:http://talks.cam.ac.uk/talk/index/77391
DESCRIPTION:Classical molecular dynamics simulations of ionic
charge transport in condensed phase systems subjec
t to an external magnetic field are surprisingly u
ncommon. This is due to two main difficulties. Fir
st\, the non-canonical form of the Hamiltonian bre
aks standard time reversal invariance and key stat
istical relations do not hold in standard form. Se
cond\, the coupling between coordinates and moment
a induced by the Lorentz force hinders straightfor
ward application of common algorithms (e.g. veloci
ty Verlet\, Nose-Hoover thermostat) and of the per
iodic boundary conditions usually applied for bulk
simulations. Recent work showing how these concep
tual and practical difficulties can be circumvente
d will be presented in this talk. A set of general
ized time reversal operations [1\,2] enabling to r
einstate standard properties of time-correlation f
unctions under the symmetry and predict null trans
port coefficients will be illustrated. A new\, Lio
villian-based\, integration algorithm for these sy
stems will then be presented [3]. Finally\, the ap
plication of these develpoments to charge transpor
t in molten NaCl and in the superionic phase of Ag
I\, with specific focus on detecting the possible
on-set of the ionic Hall effect in these systems\,
will be discussed [4].\n\n[1] S. Bonella\, G. Ci
ccotti and L. Rondoni EPL 108 60004 (2014)\n[2] S.
Bonella\, A. Coretti\, L. Rondoni and G. Ciccotti
\, Phys. Rev. E 96 012160 (2017)\n[3] F. Mouhat\,
S. Bonella and C. Pierleoni Mol. Phys. 111 3651 (2
013)\n[4] L. Gagliardi\, S. Bonella. Phys. Rev. B
94 134426 (2016)\n
LOCATION:Department of Chemistry\, Cambridge\, Unilever lec
ture theatre
CONTACT:Lisa Masters
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