Theoretical Foundations of Multiscale Modelling

1. Introduction to soft matter PART I - Statistical mechanics and simulation 2. Foundations of Classical mechanics 3. Foundations of Statistical Mechanics 4. Modelling atomic systems 5. Simulation and sampling 6. Stochastic dynamics 7. Free energy calculations PART II - Coarse-graining 8. From critical phenomena to coarse-graining 9. Coarse-graining molecular systems 10. Structure and thermodynamics from spatial distribution functions 11. The relative entropy method 12. Boltzmann Inversion, Iterative Boltzmann Inversion and Inverse Monte Carlo 13. Multi-scale coarse-graining and force matching PART III - Case studies 14. State of the art approaches to multi-scaling 15. Applications: Simple liquids 16. Applications: Macromolecules PART IV - conclusions and perspectives 17. Conclusions and perspectives

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• Química física

Statistical mechanics; molecular dynamics; free energy landscapes; soft matter; coarse graining; multiscale models; multi-resolution models