Gero Friesecke - Böcker

Historically, optimal transport was about moving a pile of mortar efficiently or transferring the output of an array of steel mines optimally. This type of problem has been found to arise in many different fields of mathematics, science, and engineering—from fluid dynamics to many-electron physics to artificial intelligence—and in the last three decades interest in the subject has exploded.This accessible book begins with an elementary and self-contained chapter on optimal transport on finite state spaces that does not require measure theory or functional analysis. It builds up mathematical theory rigorously and from scratch, aided by intuitive arguments, informal discussion, and carefully selected applications. It is the first book to cover modern topics such as Wasserstein GANs and multimarginal problems and includes a discussion of numerical methods and basic MATLAB code for simulating optimal transport problems directly via linear programming or more efficiently via the Sinkhorn algorithm. Additionally, it provides classroom-tested exercises in every chapter.

Density functional theory (DFT) provides the most widely used models for simulating molecules and materials based on the fundamental laws of quantum mechanics. It plays a central role in a huge spectrum of applications in chemistry, physics, and materials science.Quantum mechanics describes a system of N interacting particles in the physical 3-dimensional space by a partial differential equation in 3N spatial variables. The standard numerical methods thus incur an exponential increase of computational effort with N, a phenomenon known as the curse of dimensionality; in practice these methods already fail beyond N=2. DFT overcomes this problem by1) reformulating the N-body problem involving functions of 3N variables in terms of the density, a function of 3 variables, 2) approximating it by a pioneering hybrid approach which keeps important ab initio contributions and re-models the remainder in a data-driven way.This book intends to be an accessible, yet state-of-art text on DFT for graduate students and researchers in applied and computational mathematics, physics, chemistry, and materials science. It introduces and reviews the main models of DFT, covering their derivation and mathematical properties, numerical treatment, and applications.