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physics.chem-ph2020★ 13 cited
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…
physics.chem-ph2012★ 7 cited
Non-adiabatic effects within a single thermally-averaged potential energy surface: Thermal expansion and reaction rates of small molecules
J. L. Alonso, A. Castro, J. Clemente-Gallardo +5
At non-zero temperature and when a system has low-lying excited electronic states, the ground-state Born--Oppenheimer approximation breaks down and the low-lying electronic states…