EPJ B – A step up in the game of electron-ion dynamics simulations

EPJ B – A step up in the game of electron-ion dynamics simulations

A Colloquium paper by McEniry et al. published in EPJ B surveys the theory and applications of a new family of computational methods, namely Correlated Electron-Ion Dynamics, which enable the simultaneous evaluation of the electronic current, along with the current-induced forces and subsequent motion of the nuclei.

The classic method to investigate the non-adiabatic exchange of energy between electrons and nuclei is Ehrenfest Dynamics. It is simple and most efficient to implement but it’s unable to capture the effects of inelastic scattering of electrons and the subsequent motion of the atoms. A new Correlated Electron-Ion Dynamics (CEID) approximation has been developed to deal with quantum interference. For weak electron-phonon coupling, the mean field second moment approximation has been found to be very useful, though it can suffer from stability problems. However it is currently the method of choice for including inelastic effects in transport simulations of nanostructures. When the electron-phonon interaction is strong (as occurs in conjugated polymers) there is a higher order CEID formalism available. The robustness and systematic extensibility of this approach allows one to follow the coherent motion of electrons and nuclei.

Click here to read the full paper “Modelling non-adiabatic processes using correlated electron-ion dynamics” by E.J. McEniry, Y.Wang, D. Dundas, T.N. Todorov, L. Stella, R.P. Miranda, A.J. Fisher, A.P. Horsfield, C.P. Race, D.R. Mason, W.M.C. Foulkes and A.P. Sutton, DOI: 10.1140/epjb/e2010-00280-5, Eur. Phys. J. B 77, 305-329 (2010)

This was our first experience of publishing with EPJ Web of Conferences. We contacted the publisher in the middle of September, just one month prior to the Conference, but everything went through smoothly. We have had published MNPS Proceedings with different publishers in the past, and would like to tell that the EPJ Web of Conferences team was probably the best, very quick, helpful and interactive. Typically, we were getting responses from EPJ Web of Conferences team within less than an hour and have had help at every production stage.
We are very thankful to Solange Guenot, Web of Conferences Publishing Editor, and Isabelle Houlbert, Web of Conferences Production Editor, for their support. These ladies are top-level professionals, who made a great contribution to the success of this issue. We are fully satisfied with the publication of the Conference Proceedings and are looking forward to further cooperation. The publication was very fast, easy and of high quality. My colleagues and I strongly recommend EPJ Web of Conferences to anyone, who is interested in quick high-quality publication of conference proceedings.

On behalf of the Organizing and Program Committees and Editorial Team of MNPS-2019, Dr. Alexey B. Nadykto, Moscow State Technological University “STANKIN”, Moscow, Russia. EPJ Web of Conferences vol. 224 (2019)

ISSN: 2100-014X (Electronic Edition)

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