Name: Density Functional Theory. Modeling, Mathematical Analysis, Computational Methods, and Applications
SKU: 64790519
Price: 162.87 USD
Availability: InStock
Author: Eric Cances;Gero Friesecke

portada Density Functional Theory. Modeling, Mathematical Analysis, Computational Methods, and Applications

Density Functional Theory. Modeling, Mathematical Analysis, Computational Methods, and Applications

Formato

Libro Físico

Editorial

Springer International Publishing AG

Autor

Eric Cances;Gero Friesecke

Colección

Mathematics and Molecular Modeling

Año

2024

N° páginas

580

Encuadernación

Tapa Blanda

Dimensiones

23.5x15.5 cm

ISBN13

9783031223426

Density Functional Theory. Modeling, Mathematical Analysis, Computational Methods, and Applications

Eric Cances;Gero Friesecke (Autor) · Springer International Publishing AG · Tapa Blanda

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Reseña del libro "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. 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.