INSP - UPMC - 4 place Jussieu - 75005 Paris - Barre 22-23, 3e étage, salle 317
Sara Bonella, directrice adjointe du CECAM et professeure invitée à l’UPMC
Abstract
Classical molecular dynamics simulations of ionic charge transport in condensed phase systems subject to an external magnetic field are relatively uncommon. This is due to two main difficulties. First, the non-canonical form of the Hamiltonian breaks time reversal invariance and key statistical relations do not hold in standard form. Second, the coupling between coordinates and momenta induced by the Lorentz force hinders straightforward application of common algorithms (e.g. velocity Verlet) and of the periodic boundary conditions usually applied for bulk simulations. In this talk, I shall present some recent work [1,2] showing how these difficulties can be circumvented to obtain a practical algorithm with the same properties as velocity Verlet. Applications to charge transport properties in molten NaCl and in the superionic phase of AgI, with specific focus on detecting the possible on-set of the ionic Hall effect in these systems [3], will then be presented.
[1] F. Mouhat, S. Bonella and C. Pierleoni Mol. Phys. 111 3651 (2013)
[2] S. Bonella, G. Ciccotti and L. Rondoni EPL 108 60004 (2014)
[3] L. Gagliardi, S. Bonella. Phys. Rev. B 94 134426 (2016)