Density Functional Theory: Modeling, Mathematical Analysis, Computational Methods, and Applications by Eric Cancès, Gero Friesecke
English | PDF EPUB (True) | 2023 | 595 Pages | ISBN : 303122339X | 50 MB
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.
