38 citations · 103 across the 9 of their papers we have counts for
4 papers · 1 filter
About the computation of finite temperatureensemble averages of hybrid quantum-classicalsystems with Molecular Dynamics
J. L. Alonso, C. Bouthelier, A. Castro +2
Molecular or condensed matter systems are often well approximated by hybrid quantum-classical models: the electrons retain their quantum character, whereas the ions are considered…
Entropy and canonical ensemble of hybrid quantum classical systems
J. L. Alonso, C. Bouthelier, A. Castro +2
In this work we generalize and combine Gibbs and von Neumann approaches to build, for the first time, a rigorous definition of entropy for hybrid quantum-classical systems. The res…
Ehrenfest statistical dynamics in chemistry: study of decoherence effects
J. L. Alonso, P. Bruscolini, A. Castro +3
In previous works, we introduced a geometric route to define our Ehrenfest Statistical Dynamics (ESD) and we proved that, for a simple toy-model, the resulting ESD does not preserv…
Comment on "Correlated electron-nuclear dynamics: Exact factorization of the molecular wavefunction" [J. Chem. Phys. 137, 22A530 (2012)]
J. L. Alonso, J. Clemente-Gallardo, P. Echenique-Robba +1
In spite of the relevance of the proposal introduced in the recent work A. Abedi, N. T. Maitra and E. K. U. Gross, J. Chem. Phys. 137, 22A530, 2012, there is an important ingredien…