Density Functional Theory Modeling Mathematical Analysis Computational Methods And Applications

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.

Large Eddy Simulation (LES) of compressible flows is still a widely unexplored area of research. The authors, whose books are considered the most relevant monographs in this field, provide the reader with a comprehensive state-of-the-art presentation of the available LES theory and application. This book is a sequel to "Large Eddy Simulation for Incompressible Flows", as most of the research on LES for compressible flows is based on variable density extensions of models, methods and paradigms that were developed within the incompressible flow framework. The book addresses both the fundamentals and the practical industrial applications of LES in order to point out gaps in the theoretical framework as well as to bridge the gap between LES research and the growing need to use it in engineering modeling.