2 papers
physics.chem-ph2021
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…
physics.chem-ph2020
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…