Density Functional Theory: Modeling, Mathematical Analysis, Computational Methods, and Applications - Couverture rigide

9783031223396: Density Functional Theory: Modeling, Mathematical Analysis, Computational Methods, and Applications

Couverture rigide

ISBN 10 : 303122339X ISBN 13 : 9783031223396

Editeur : Springer International Publishing AG, 2023

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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 by
1) 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.

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�diteur: Springer International Publishing AG
Date d'�dition: 2023
Langue: anglais
ISBN 10: 303122339X
ISBN 13: 9783031223396
Reliure: Reli�
Nombre de pages: 580
�diteur: Canc�s Eric, Friesecke Gero
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Density Functional Theory

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Density Functional Theory: Modeling, Mathematical Analysis, Computational Methods, and Applications (Mathematics and Molecular Modeling)

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

Gero Friesecke

Edit� par Springer International Publishing, Springer Nature Switzerland, 2023

ISBN 10 : 303122339X ISBN 13 : 9783031223396

Neuf Couverture rigide

Vendeur : AHA-BUCH GmbH, Einbeck, Allemagne

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Buch. Etat : Neu. Druck auf Anfrage Neuware - Printed after ordering - 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. N� de r�f. du vendeur 9783031223396

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Density Functional Theory

Gero Friesecke

Edit� par Springer International Publishing, Springer Nature Switzerland Jul 2023, 2023

ISBN 10 : 303122339X ISBN 13 : 9783031223396

Neuf Couverture rigide

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Vendeur : BuchWeltWeit Ludwig Meier e.K., Bergisch Gladbach, Allemagne

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Buch. Etat : Neu. This item is printed on demand - it takes 3-4 days longer - Neuware -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. 600 pp. Englisch. N� de r�f. du vendeur 9783031223396

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Density Functional Theory

Gero Friesecke

Edit� par Springer International Publishing, Springer International Publishing Jul 2023, 2023

ISBN 10 : 303122339X ISBN 13 : 9783031223396

Neuf Couverture rigide

Vendeur : buchversandmimpf2000, Emtmannsberg, BAYE, Allemagne

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Buch. Etat : Neu. Neuware -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.Springer Verlag GmbH, Tiergartenstr. 17, 69121 Heidelberg 600 pp. Englisch. N� de r�f. du vendeur 9783031223396

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