Sara Bonella

Expertise Simulation and modelling of condensed phase systems, quantum and classical dynamics and statistical mechanics, adiabatic dynamics for classical polarizable models and first principles simulations, classical charge transport for systems in external magnetic fields. Expertise Simulation and modelling of condensed phase systems, quantum and classical dynamics and statistical mechanics, adiabatic dynamics for classical polarizable models and first principles simulations, classical charge transport for systems in external magnetic fields. Teaching & PhD PhD Students Edrick Solís González, Thibault Kläy, Paula Sierra i Varela, Federica Troni Past EPFL PhD Students Jérémie Marc Bertrand, Taylor James Baird Courses Computational methods in molecular quantum mechanics CH-452 This course will discuss the main methods for the simulation of quantum time dependent properties for molecular systems. Basic notions of density functional theory will be covered. An introduction to simulating nuclear quantum effects for adiabatic and non adiabatic dynamics will be provided. Non-equilibrium statistical mechanics simulations PHYS-729 This course will introduce important results in non-equilibrium statistical mechanics and algorithms to compute properties out-of equilibrium. Coding exercises will deepen understanding of the formal results and provide insight in the physics of open systems. Computational methods in molecular quantum mechanics Ch-452 This course teaches the main methods for the simulation of quantum time dependent properties for molecular systems. Basic notions of density functional theory are covered. An introduction to simulating nuclear quantum effects for adiabatic and non adiabatic dynamics is provided.https://edu.epfl.ch/coursebook/en/computational-methods-in-molecular-quantum-mechanics-CH-452Non-equilibrium statistical mechanics simulations PHYS-729 This course will introduce important results in non-equilibrium statistical mechanics and algorithms to compute properties out-of equilibrium. Coding exercises will deepen understanding of the formal results and provide insight in the physics of open systems.https://edu.epfl.ch/coursebook/en/non-equilibrium-statistical-mechanics-simulations-PHYS-729