Many Electron Approaches In Physics Chemistry And Mathematics
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Many Electron Approaches In Physics Chemistry And Mathematics
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Author : Volker Bach
language : en
Publisher: Springer
Release Date : 2014-07-01
Many Electron Approaches In Physics Chemistry And Mathematics written by Volker Bach and has been published by Springer this book supported file pdf, txt, epub, kindle and other format this book has been release on 2014-07-01 with Science categories.
This book provides a broad description of the development and (computational) application of many-electron approaches from a multidisciplinary perspective. In the context of studying many-electron systems Computer Science, Chemistry, Mathematics and Physics are all intimately interconnected. However, beyond a handful of communities working at the interface between these disciplines, there is still a marked separation of subjects. This book seeks to offer a common platform for possible exchanges between the various fields and to introduce the reader to perspectives for potential further developments across the disciplines. The rapid advances of modern technology will inevitably require substantial improvements in the approaches currently used, which will in turn make exchanges between disciplines indispensable. In essence this book is one of the very first attempts at an interdisciplinary approach to the many-electron problem.
Many Body Methods For Atoms Molecules And Clusters
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Author : Jochen Schirmer
language : en
Publisher: Springer
Release Date : 2018-11-02
Many Body Methods For Atoms Molecules And Clusters written by Jochen Schirmer and has been published by Springer this book supported file pdf, txt, epub, kindle and other format this book has been release on 2018-11-02 with Science categories.
This book provides an introduction to many-body methods for applications in quantum chemistry. These methods, originating in field-theory, offer an alternative to conventional quantum-chemical approaches to the treatment of the many-electron problem in molecules. Starting with a general introduction to the atomic and molecular many-electron problem, the book then develops a stringent formalism of field-theoretical many-body theory, culminating in the diagrammatic perturbation expansions of many-body Green's functions or propagators in terms of Feynman diagrams. It also introduces and analyzes practical computational methods, such as the field-tested algebraic-diagrammatic construction (ADC) schemes. The ADC concept can also be established via a wave-function based procedure, referred to as intermediate state representation (ISR), which bridges the gap between propagator and wave-function formulations. Based on the current rapid increase in computer power and the development of efficient computational methods, quantum chemistry has emerged as a potent theoretical tool for treating ever-larger molecules and problems of chemical and physical interest. Offering an introduction to many-body methods, this book appeals to advanced students interested in an alternative approach to the many-electron problem in molecules, and is suitable for any courses dealing with computational methods in quantum chemistry.
Relativistic Quantum Chemistry
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Author : Markus Reiher
language : en
Publisher: John Wiley & Sons
Release Date : 2015-01-12
Relativistic Quantum Chemistry written by Markus Reiher and has been published by John Wiley & Sons this book supported file pdf, txt, epub, kindle and other format this book has been release on 2015-01-12 with Science categories.
Einstein proposed his theory of special relativity in 1905. For a long time it was believed that this theory has no significant impact on chemistry. This view changed in the 1970s when it was realized that (nonrelativistic) Schrodinger quantum mechanics yields results on molecular properties that depart significantly from experimental results. Especially when heavy elements are involved, these quantitative deviations can be so large that qualitative chemical reasoning and understanding is affected. For this to grasp the appropriate many-electron theory has rapidly evolved. Nowadays relativistic approaches are routinely implemented and applied in standard quantum chemical software packages. As it is essential for chemists and physicists to understand relativistic effects in molecules, the first edition of "Relativistic Quantum Chemistry - The fundamental Theory of Molecular Science" had set out to provide a concise, comprehensive, and complete presentation of this theory. This second edition expands on some of the latest developments in this fascinating field. The text retains its clear and consistent style, allowing for a readily accessible overview of the complex topic. It is also self-contained, building on the fundamental equations and providing the mathematical background necessary. While some parts of the text have been restructured for the sake of clarity a significant amount of new content has also been added. This includes, for example, an in-depth discussion of the Brown-Ravenhall disease, of spin in current-density functional theory, and of exact two-component methods and its local variants. A strength of the first edition of this textbook was its list of almost 1000 references to the original research literature, which has made it a valuable reference also for experts in the field. In the second edition, more than 100 additional key references have been added - most of them considering the recent developments in the field. Thus, the book is a must-have for everyone entering the field, as well as for experienced researchers searching for a consistent review.
Density Functional Theory
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Author : Eric Cancès
language : en
Publisher: Springer Nature
Release Date : 2023-07-18
Density Functional Theory written by Eric Cancès and has been published by Springer Nature this book supported file pdf, txt, epub, kindle and other format this book has been release on 2023-07-18 with Mathematics categories.
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.
Quantum Many Body Physics In Open Systems Measurement And Strong Correlations
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Author : Yuto Ashida
language : en
Publisher: Springer Nature
Release Date : 2020-01-06
Quantum Many Body Physics In Open Systems Measurement And Strong Correlations written by Yuto Ashida and has been published by Springer Nature this book supported file pdf, txt, epub, kindle and other format this book has been release on 2020-01-06 with Science categories.
This book studies the fundamental aspects of many-body physics in quantum systems open to an external world. Recent remarkable developments in the observation and manipulation of quantum matter at the single-quantum level point to a new research area of open many-body systems, where interactions with an external observer and the environment play a major role. The first part of the book elucidates the influence of measurement backaction from an external observer, revealing new types of quantum critical phenomena and out-of-equilibrium dynamics beyond the conventional paradigm of closed systems. In turn, the second part develops a powerful theoretical approach to study the in- and out-of-equilibrium physics of an open quantum system strongly correlated with an external environment, where the entanglement between the system and the environment plays an essential role. The results obtained here offer essential theoretical results for understanding the many-body physics of quantum systems open to an external world, and can be applied to experimental systems in atomic, molecular and optical physics, quantum information science and condensed matter physics.
The Symmetric Group In Quantum Chemistry
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Author : R. Pauncz
language : en
Publisher: CRC Press
Release Date : 2018-05-04
The Symmetric Group In Quantum Chemistry written by R. Pauncz and has been published by CRC Press this book supported file pdf, txt, epub, kindle and other format this book has been release on 2018-05-04 with Science categories.
This is the first book to provide comprehensive treatment of the use of the symmetric group in quantum chemical structures of atoms, molecules, and solids. It begins with the conventional Slater determinant approach and proceeds to the basics of the symmetric group and the construction of spin eigenfunctions. The heart of the book is in the chapter dealing with spin-free quantum chemistry showing the great interpretation value of this method. The last three chapters include the unitary group approach, the symmetric group approach, and the spin-coupled valence bond method. An extensive bibliography concludes the book.
Concepts Of Mathematical Physics In Chemistry A Tribute To Frank E Harris Part A
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Author :
language : en
Publisher: Academic Press
Release Date : 2015-08-06
Concepts Of Mathematical Physics In Chemistry A Tribute To Frank E Harris Part A written by and has been published by Academic Press this book supported file pdf, txt, epub, kindle and other format this book has been release on 2015-08-06 with Science categories.
This volume presents a series of articles concerning current important topics in quantum chemistry. - Presents surveys of current topics in this rapidly-developing field that has emerged at the cross section of the historically established areas of mathematics, physics, chemistry, and biology - Features detailed reviews written by leading international researchers
A Mathematical Introduction To Electronic Structure Theory
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Author : Lin Lin
language : en
Publisher: SIAM
Release Date : 2019-06-05
A Mathematical Introduction To Electronic Structure Theory written by Lin Lin and has been published by SIAM this book supported file pdf, txt, epub, kindle and other format this book has been release on 2019-06-05 with Mathematics categories.
Based on first principle quantum mechanics, electronic structure theory is widely used in physics, chemistry, materials science, and related fields and has recently received increasing research attention in applied and computational mathematics. This book provides a self-contained, mathematically oriented introduction to the subject and its associated algorithms and analysis. It will help applied mathematics students and researchers with minimal background in physics understand the basics of electronic structure theory and prepare them to conduct research in this area. The book begins with an elementary introduction of quantum mechanics, including the uncertainty principle and the Hartree?Fock theory, which is considered the starting point of modern electronic structure theory. The authors then provide an in-depth discussion of two carefully selected topics that are directly related to several aspects of modern electronic structure calculations: density matrix based algorithms and linear response theory. Chapter 2 introduces the Kohn?Sham density functional theory with a focus on the density matrix based numerical algorithms, and Chapter 3 introduces linear response theory, which provides a unified viewpoint of several important phenomena in physics and numerics. An understanding of these topics will prepare readers for more advanced topics in this field. The book concludes with the random phase approximation to the correlation energy. The book is written for advanced undergraduate and beginning graduate students, specifically those with mathematical backgrounds but without a priori knowledge of quantum mechanics, and can be used for self-study by researchers, instructors, and other scientists. The book can also serve as a starting point to learn about many-body perturbation theory, a topic at the frontier of the study of interacting electrons.
Contemporary Computational Mathematics A Celebration Of The 80th Birthday Of Ian Sloan
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Author : Josef Dick
language : en
Publisher: Springer
Release Date : 2018-05-23
Contemporary Computational Mathematics A Celebration Of The 80th Birthday Of Ian Sloan written by Josef Dick and has been published by Springer this book supported file pdf, txt, epub, kindle and other format this book has been release on 2018-05-23 with Mathematics categories.
This book is a tribute to Professor Ian Hugh Sloan on the occasion of his 80th birthday. It consists of nearly 60 articles written by international leaders in a diverse range of areas in contemporary computational mathematics. These papers highlight the impact and many achievements of Professor Sloan in his distinguished academic career. The book also presents state of the art knowledge in many computational fields such as quasi-Monte Carlo and Monte Carlo methods for multivariate integration, multi-level methods, finite element methods, uncertainty quantification, spherical designs and integration on the sphere, approximation and interpolation of multivariate functions, oscillatory integrals, and in general in information-based complexity and tractability, as well as in a range of other topics. The book also tells the life story of the renowned mathematician, family man, colleague and friend, who has been an inspiration to many of us. The reader may especially enjoy the story from the perspective of his family, his wife, his daughter and son, as well as grandchildren, who share their views of Ian. The clear message of the book is that Ian H. Sloan has been a role model in science and life.
Extraction Of Quantifiable Information From Complex Systems
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Author : Stephan Dahlke
language : en
Publisher: Springer
Release Date : 2014-11-13
Extraction Of Quantifiable Information From Complex Systems written by Stephan Dahlke and has been published by Springer this book supported file pdf, txt, epub, kindle and other format this book has been release on 2014-11-13 with Mathematics categories.
In April 2007, the Deutsche Forschungsgemeinschaft (DFG) approved the Priority Program 1324 “Mathematical Methods for Extracting Quantifiable Information from Complex Systems.” This volume presents a comprehensive overview of the most important results obtained over the course of the program. Mathematical models of complex systems provide the foundation for further technological developments in science, engineering and computational finance. Motivated by the trend toward steadily increasing computer power, ever more realistic models have been developed in recent years. These models have also become increasingly complex, and their numerical treatment poses serious challenges. Recent developments in mathematics suggest that, in the long run, much more powerful numerical solution strategies could be derived if the interconnections between the different fields of research were systematically exploited at a conceptual level. Accordingly, a deeper understanding of the mathematical foundations as well as the development of new and efficient numerical algorithms were among the main goals of this Priority Program. The treatment of high-dimensional systems is clearly one of the most challenging tasks in applied mathematics today. Since the problem of high-dimensionality appears in many fields of application, the above-mentioned synergy and cross-fertilization effects were expected to make a great impact. To be truly successful, the following issues had to be kept in mind: theoretical research and practical applications had to be developed hand in hand; moreover, it has proven necessary to combine different fields of mathematics, such as numerical analysis and computational stochastics. To keep the whole program sufficiently focused, we concentrated on specific but related fields of application that share common characteristics and as such, they allowed us to use closely related approaches.