The book is an introduction to the mathematical modelling and the numerical analysis for computational quantum chemistry. The text is self-consistent: no particular familiarity with the subject nor the mathematical tools is required. Only a basic training in functional analysis is necessary. The models are introduced and discussed. They are analyzed mathematically. The numerical techniques are presented and, when possible, also analyzed. Topics closely related to molecular simulation are also addressed, such as solid state physics, liquid state physics, biology, and materials science. The book can
also be useful for students and researchers of those fields, curious about the mathematical techniques and the numerical strategies.
Readership: Graduate students and researchers in applied mathematics, computational physics and computational chemistry.
Keywords:Molecular Dynamics;Free Energy;Computational Physics;Non-Equilibrium Methods;Adaptive Methods;Parallel Computation;Stochastic ProcessesKey Features:Offers a mathematical presentation of the techniques commonly usedProvides numerical implementationReviews:“This book provides, in a very clear and efficient way, detailed foundations for the mathematical structure of the theory and for the numerical methods used in the book … It is unique in its scope at the intersection of numerical analysis, computational statistical mechanics, and Monte Carlo methods. It is very well written and will serve as a reference for years to come.”Mathematical Reviews