Tony Lelievre

This monograph provides a general introduction to advanced computational methods for free energy calculations, from the systematic and rigorous point of view of applied mathematics. Free energy calculations in molecular dynamics have become an outstanding and increasingly broad computational field in physics, chemistry and molecular biology within the past few years, by making possible the analysis of complex molecular systems. This work proposes a new, general and rigorous presentation, intended both for practitioners interested in a mathematical treatment, and for applied mathematicians interested in molecular dynamics.

This comprehensive text focuses on mathematical and numerical techniques for the simulation of magnetohydrodynamic phenomena, with an emphasis laid on the magnetohydrodynamics of liquid metals, and on a prototypical industrial application. Aimed at research mathematicians, engineers, and physicists, as well as those working in industry, and starting from a good understanding of the physics at play, the approach is a highly mathematical one, based on the rigorous analysis of the equations at hand, and a solid numerical analysis to found the simulations. At each stage of the exposition, examples of numerical simulations are provided, first on academic test cases to illustrate the approach, next on benchmarks well documented in the professional literature, and finally, whenever possible, on real industrial cases.