Density Functionals For Many-particle Systems: Mathematical Theory And Physical Applications Of Effective Equations

Density Functionals For Many-particle Systems: Mathematical Theory And Physical Applications Of Effective Equations

Author: Berthold-georg Englert

Publisher: World Scientific

Published: 2023-02-10

Total Pages: 397

ISBN-13: 9811272166

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Density Functional Theory (DFT) first established it's theoretical footing in the 1960s from the framework of Hohenberg-Kohn theorems. DFT has since seen much development in evaluation techniques as well as application in solving problems in Physics, Mathematics and Chemistry.This review volume, part of the IMS Lecture Notes Series, is a collection of contributions from the September 2019 Workshop on the topic, held in the Institute for Mathematical Sciences, National University of Singapore.With contributions from prominent Mathematicians, Physicists, and Chemists, the volume is a blend of comprehensive review articles on the Mathematical and the Physicochemical aspects of DFT and shorter contributions on particular themes, including numerical implementations.The book will be a useful reference for advanced undergraduate and postgraduate students as well as researchers.


Book Synopsis Density Functionals For Many-particle Systems: Mathematical Theory And Physical Applications Of Effective Equations by : Berthold-georg Englert

Download or read book Density Functionals For Many-particle Systems: Mathematical Theory And Physical Applications Of Effective Equations written by Berthold-georg Englert and published by World Scientific. This book was released on 2023-02-10 with total page 397 pages. Available in PDF, EPUB and Kindle. Book excerpt: Density Functional Theory (DFT) first established it's theoretical footing in the 1960s from the framework of Hohenberg-Kohn theorems. DFT has since seen much development in evaluation techniques as well as application in solving problems in Physics, Mathematics and Chemistry.This review volume, part of the IMS Lecture Notes Series, is a collection of contributions from the September 2019 Workshop on the topic, held in the Institute for Mathematical Sciences, National University of Singapore.With contributions from prominent Mathematicians, Physicists, and Chemists, the volume is a blend of comprehensive review articles on the Mathematical and the Physicochemical aspects of DFT and shorter contributions on particular themes, including numerical implementations.The book will be a useful reference for advanced undergraduate and postgraduate students as well as researchers.

Density Functional Theory

Density Functional Theory

Author: Eberhard Engel

Publisher: Springer Science & Business Media

Published: 2011-02-14

Total Pages: 543

ISBN-13: 3642140904

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Density Functional Theory (DFT) has firmly established itself as the workhorse for atomic-level simulations of condensed phases, pure or composite materials and quantum chemical systems. This work offers a rigorous and detailed introduction to the foundations of this theory, up to and including such advanced topics as orbital-dependent functionals as well as both time-dependent and relativistic DFT. Given the many ramifications of contemporary DFT, the text concentrates on the self-contained presentation of the basics of the most widely used DFT variants: this implies a thorough discussion of the corresponding existence theorems and effective single particle equations, as well as of key approximations utilized in implementations. The formal results are complemented by selected quantitative results, which primarily aim at illustrating the strengths and weaknesses of particular approaches or functionals. The structure and content of this book allow a tutorial and modular self-study approach: the reader will find that all concepts of many-body theory which are indispensable for the discussion of DFT - such as the single-particle Green's function or response functions - are introduced step by step, along with the actual DFT material. The same applies to basic notions of solid state theory, such as the Fermi surface of inhomogeneous, interacting systems. In fact, even the language of second quantization is introduced systematically in an Appendix for readers without formal training in many-body theory.


Book Synopsis Density Functional Theory by : Eberhard Engel

Download or read book Density Functional Theory written by Eberhard Engel and published by Springer Science & Business Media. This book was released on 2011-02-14 with total page 543 pages. Available in PDF, EPUB and Kindle. Book excerpt: Density Functional Theory (DFT) has firmly established itself as the workhorse for atomic-level simulations of condensed phases, pure or composite materials and quantum chemical systems. This work offers a rigorous and detailed introduction to the foundations of this theory, up to and including such advanced topics as orbital-dependent functionals as well as both time-dependent and relativistic DFT. Given the many ramifications of contemporary DFT, the text concentrates on the self-contained presentation of the basics of the most widely used DFT variants: this implies a thorough discussion of the corresponding existence theorems and effective single particle equations, as well as of key approximations utilized in implementations. The formal results are complemented by selected quantitative results, which primarily aim at illustrating the strengths and weaknesses of particular approaches or functionals. The structure and content of this book allow a tutorial and modular self-study approach: the reader will find that all concepts of many-body theory which are indispensable for the discussion of DFT - such as the single-particle Green's function or response functions - are introduced step by step, along with the actual DFT material. The same applies to basic notions of solid state theory, such as the Fermi surface of inhomogeneous, interacting systems. In fact, even the language of second quantization is introduced systematically in an Appendix for readers without formal training in many-body theory.

Density Functional Theory

Density Functional Theory

Author: Eberhard K.U. Gross

Publisher: Springer Science & Business Media

Published: 2013-06-29

Total Pages: 674

ISBN-13: 1475799756

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The first Nato Advanced Studies Institute entirely devoted to density functional theory was held in Portugal in September 1983. The proceedings of this School, publis hed in early 1985, is still used as a standard reference covering the basic development of the theory and applications in atomic, molecular, solid state and nuclear physics. Ho wever, astonishing progress has been achieved in the intervening years: The foundations of the theory have been extended to cover excited states and time dependent problems more fully, density functional theory of classical liquids and superconducting systems has been addressed and extensions to relativistic, that is, field theoretical systems, as well as a more thorough discussion of magnetic field problems have been presented. In addition, new functionals have been devised, for instance under the heading of ge neralised gradient expansions, and the number of applications in the traditional fields has steadily increased, in particular in chemistry. Applications in new fields, as for instance the structure of atomic clusters and the marriage of density functional theory with molecular dynamics and simulated annealing, have provided additional impetus to the field of density functional theory.


Book Synopsis Density Functional Theory by : Eberhard K.U. Gross

Download or read book Density Functional Theory written by Eberhard K.U. Gross and published by Springer Science & Business Media. This book was released on 2013-06-29 with total page 674 pages. Available in PDF, EPUB and Kindle. Book excerpt: The first Nato Advanced Studies Institute entirely devoted to density functional theory was held in Portugal in September 1983. The proceedings of this School, publis hed in early 1985, is still used as a standard reference covering the basic development of the theory and applications in atomic, molecular, solid state and nuclear physics. Ho wever, astonishing progress has been achieved in the intervening years: The foundations of the theory have been extended to cover excited states and time dependent problems more fully, density functional theory of classical liquids and superconducting systems has been addressed and extensions to relativistic, that is, field theoretical systems, as well as a more thorough discussion of magnetic field problems have been presented. In addition, new functionals have been devised, for instance under the heading of ge neralised gradient expansions, and the number of applications in the traditional fields has steadily increased, in particular in chemistry. Applications in new fields, as for instance the structure of atomic clusters and the marriage of density functional theory with molecular dynamics and simulated annealing, have provided additional impetus to the field of density functional theory.

Density Functional Theory

Density Functional Theory

Author: Reiner M. Dreizler

Publisher: Springer Science & Business Media

Published: 2012-12-06

Total Pages: 312

ISBN-13: 3642861059

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Density Functional Theory is a rapidly developing branch of many-particle physics that has found applications in atomic, molecular, solid-state and nuclear physics. This book describes the conceptual framework of density functional theory and discusses in detail the derivation of explicit functionals from first principles as well as their application to Coulomb systems. Both non-relativistic and relativistic systems are treated. The connection of density functional theory with other many-body methods is highlighted. The presentation is self-contained; the book is, thus, well suited for a graduate course on density functional theory.


Book Synopsis Density Functional Theory by : Reiner M. Dreizler

Download or read book Density Functional Theory written by Reiner M. Dreizler and published by Springer Science & Business Media. This book was released on 2012-12-06 with total page 312 pages. Available in PDF, EPUB and Kindle. Book excerpt: Density Functional Theory is a rapidly developing branch of many-particle physics that has found applications in atomic, molecular, solid-state and nuclear physics. This book describes the conceptual framework of density functional theory and discusses in detail the derivation of explicit functionals from first principles as well as their application to Coulomb systems. Both non-relativistic and relativistic systems are treated. The connection of density functional theory with other many-body methods is highlighted. The presentation is self-contained; the book is, thus, well suited for a graduate course on density functional theory.

Density Functional Theory

Density Functional Theory

Author: Eric Cancès

Publisher: Springer Nature

Published: 2023-07-18

Total Pages: 595

ISBN-13: 3031223403

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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.


Book Synopsis Density Functional Theory by : Eric Cancès

Download or read book Density Functional Theory written by Eric Cancès and published by Springer Nature. This book was released on 2023-07-18 with total page 595 pages. Available in PDF, EPUB and Kindle. Book excerpt: 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.

Density Functional Theory

Density Functional Theory

Author: C. Amador

Publisher: Springer

Published: 2014-03-12

Total Pages: 307

ISBN-13: 9783662190722

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Book Synopsis Density Functional Theory by : C. Amador

Download or read book Density Functional Theory written by C. Amador and published by Springer. This book was released on 2014-03-12 with total page 307 pages. Available in PDF, EPUB and Kindle. Book excerpt:

Aspects Of Computation And Automata Theory With Applications

Aspects Of Computation And Automata Theory With Applications

Author: Noam Greenberg

Publisher: World Scientific

Published: 2023-10-23

Total Pages: 492

ISBN-13: 9811278644

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This volume results from two programs that took place at the Institute for Mathematical Sciences at the National University of Singapore: Aspects of Computation — in Celebration of the Research Work of Professor Rod Downey (21 August to 15 September 2017) and Automata Theory and Applications: Games, Learning and Structures (20-24 September 2021).The first program was dedicated to the research work of Rodney G. Downey, in celebration of his 60th birthday. The second program covered automata theory whereby researchers investigate the other end of computation, namely the computation with finite automata, and the intermediate level of languages in the Chomsky hierarchy (like context-free and context-sensitive languages).This volume contains 17 contributions reflecting the current state-of-art in the fields of the two programs.


Book Synopsis Aspects Of Computation And Automata Theory With Applications by : Noam Greenberg

Download or read book Aspects Of Computation And Automata Theory With Applications written by Noam Greenberg and published by World Scientific. This book was released on 2023-10-23 with total page 492 pages. Available in PDF, EPUB and Kindle. Book excerpt: This volume results from two programs that took place at the Institute for Mathematical Sciences at the National University of Singapore: Aspects of Computation — in Celebration of the Research Work of Professor Rod Downey (21 August to 15 September 2017) and Automata Theory and Applications: Games, Learning and Structures (20-24 September 2021).The first program was dedicated to the research work of Rodney G. Downey, in celebration of his 60th birthday. The second program covered automata theory whereby researchers investigate the other end of computation, namely the computation with finite automata, and the intermediate level of languages in the Chomsky hierarchy (like context-free and context-sensitive languages).This volume contains 17 contributions reflecting the current state-of-art in the fields of the two programs.

On The Langlands Program: Endoscopy And Beyond

On The Langlands Program: Endoscopy And Beyond

Author: Wee Teck Gan

Publisher: World Scientific

Published: 2024-04-15

Total Pages: 449

ISBN-13: 9811285837

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This is a collection of lecture notes from the minicourses in the December 2018 Langlands Workshop: Endoscopy and Beyond. The volume combines seven introductory chapters on trace formulas, local Arthur packets, and beyond endoscopy. It aims to introduce the endoscopy classification via a basic example of the trace formula for SL(2), explore the more refined questions on the structure of Arthur packets, and look beyond endoscopy following the suggestions of Langlands, Braverman-Kazhdan, Ngo, and Altuğ. The book is a helpful reference for undergraduates, postgraduates, and researchers.


Book Synopsis On The Langlands Program: Endoscopy And Beyond by : Wee Teck Gan

Download or read book On The Langlands Program: Endoscopy And Beyond written by Wee Teck Gan and published by World Scientific. This book was released on 2024-04-15 with total page 449 pages. Available in PDF, EPUB and Kindle. Book excerpt: This is a collection of lecture notes from the minicourses in the December 2018 Langlands Workshop: Endoscopy and Beyond. The volume combines seven introductory chapters on trace formulas, local Arthur packets, and beyond endoscopy. It aims to introduce the endoscopy classification via a basic example of the trace formula for SL(2), explore the more refined questions on the structure of Arthur packets, and look beyond endoscopy following the suggestions of Langlands, Braverman-Kazhdan, Ngo, and Altuğ. The book is a helpful reference for undergraduates, postgraduates, and researchers.

Density Functional Methods In Physics

Density Functional Methods In Physics

Author: Reiner M. Dreizler

Publisher: Springer Science & Business Media

Published: 2013-11-11

Total Pages: 530

ISBN-13: 1475708181

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Book Synopsis Density Functional Methods In Physics by : Reiner M. Dreizler

Download or read book Density Functional Methods In Physics written by Reiner M. Dreizler and published by Springer Science & Business Media. This book was released on 2013-11-11 with total page 530 pages. Available in PDF, EPUB and Kindle. Book excerpt:

Density Functional Theory

Density Functional Theory

Author: David S. Sholl

Publisher: John Wiley & Sons

Published: 2011-09-20

Total Pages: 252

ISBN-13: 1118211049

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Demonstrates how anyone in math, science, and engineering can master DFT calculations Density functional theory (DFT) is one of the most frequently used computational tools for studying and predicting the properties of isolated molecules, bulk solids, and material interfaces, including surfaces. Although the theoretical underpinnings of DFT are quite complicated, this book demonstrates that the basic concepts underlying the calculations are simple enough to be understood by anyone with a background in chemistry, physics, engineering, or mathematics. The authors show how the widespread availability of powerful DFT codes makes it possible for students and researchers to apply this important computational technique to a broad range of fundamental and applied problems. Density Functional Theory: A Practical Introduction offers a concise, easy-to-follow introduction to the key concepts and practical applications of DFT, focusing on plane-wave DFT. The authors have many years of experience introducing DFT to students from a variety of backgrounds. The book therefore offers several features that have proven to be helpful in enabling students to master the subject, including: Problem sets in each chapter that give readers the opportunity to test their knowledge by performing their own calculations Worked examples that demonstrate how DFT calculations are used to solve real-world problems Further readings listed in each chapter enabling readers to investigate specific topics in greater depth This text is written at a level suitable for individuals from a variety of scientific, mathematical, and engineering backgrounds. No previous experience working with DFT calculations is needed.


Book Synopsis Density Functional Theory by : David S. Sholl

Download or read book Density Functional Theory written by David S. Sholl and published by John Wiley & Sons. This book was released on 2011-09-20 with total page 252 pages. Available in PDF, EPUB and Kindle. Book excerpt: Demonstrates how anyone in math, science, and engineering can master DFT calculations Density functional theory (DFT) is one of the most frequently used computational tools for studying and predicting the properties of isolated molecules, bulk solids, and material interfaces, including surfaces. Although the theoretical underpinnings of DFT are quite complicated, this book demonstrates that the basic concepts underlying the calculations are simple enough to be understood by anyone with a background in chemistry, physics, engineering, or mathematics. The authors show how the widespread availability of powerful DFT codes makes it possible for students and researchers to apply this important computational technique to a broad range of fundamental and applied problems. Density Functional Theory: A Practical Introduction offers a concise, easy-to-follow introduction to the key concepts and practical applications of DFT, focusing on plane-wave DFT. The authors have many years of experience introducing DFT to students from a variety of backgrounds. The book therefore offers several features that have proven to be helpful in enabling students to master the subject, including: Problem sets in each chapter that give readers the opportunity to test their knowledge by performing their own calculations Worked examples that demonstrate how DFT calculations are used to solve real-world problems Further readings listed in each chapter enabling readers to investigate specific topics in greater depth This text is written at a level suitable for individuals from a variety of scientific, mathematical, and engineering backgrounds. No previous experience working with DFT calculations is needed.