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Many-Electron Approaches in Physics, Chemistry and Mathematics

Author: Volker Bach

Publisher: Springer

Published: 2014-07-01

Total Pages: 410

ISBN-13: 3319063790

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.

Quantal Density Functional Theory II

Author: Viraht Sahni

Publisher: Springer Science & Business Media

Published: 2009-10-16

Total Pages: 426

ISBN-13: 3540922296

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In my original proposal to Springer for a book on Quantal Density Functional Theory, I had envisaged one that was as complete in its presentation as possible, describing the basic theory as well as the approximation methods and a host of applications. However,after workingon the bookforabout ?ve years, I realizedthat the goal was too ambitious, and that I would be writing for another ?ve years for it to be achieved. Fortunately,there was a natural breakin the material, and I proposed to my editor, Dr. Claus Ascheron, that we split the book into two components: the ?rst on the basic theoretical framework, and the second on approximation methods and applications. Dr. Ascheron consented, and I am thankful to him for agreeing to do so. Hence, we published Quantal Density Functional Theory in 2004, and are now publishing Quantal Density Functional Theory II: Approximation Methods and Applications. One signi?cant advantage of this, as it turns out, is that I have been able to incorporate in each volume the most recent understandings available. This volume, like the earlier one, is aimed at advanced undergraduates in physics and chemistry, graduate students and researchers in the ?eld. It is written in the same pedagogical style with details of all proofs and numerous ?gures provided to explain the physics. The book is independent of the ?rst volume and stands on its own. However, proofs given in the ?rst volume are not repeated here.

Many-Body Methods for Atoms, Molecules and Clusters

Author: Jochen Schirmer

Publisher: Springer

Published: 2018-11-02

Total Pages: 332

ISBN-13: 3319936026

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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.

Concepts of Mathematical Physics in Chemistry: A Tribute to Frank E. Harris - Part A

Author:

Publisher: Academic Press

Published: 2015-08-06

Total Pages: 399

ISBN-13: 0128028688

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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

Relativistic Quantum Chemistry

Author: Markus Reiher

Publisher: John Wiley & Sons

Published: 2014-09-23

Total Pages: 773

ISBN-13: 352766758X

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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

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.

Symmetry of Many-Electron Systems

Author: I. G. Kaplan

Publisher: Academic Press

Published: 2013-10-22

Total Pages: 385

ISBN-13: 1483191737

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Symmetry of Many-Electron Systems discusses the group-theoretical methods applied to physical and chemical problems. Group theory allows an individual to analyze qualitatively the elements of a certain system in scope. The text evaluates the characteristics of the Schrodinger equations. It is proved that some groups of continuous transformation from the Lie groups are useful in identifying conditions and in developing wavefunctions. A section of the book is devoted to the utilization of group-theoretical methods in quantal calculations on many-electron systems. The focus is on the use of group-theoretical methods to the classification and calculation of states of molecule. A chapter of the book gives a comprehensive discussion of the fractional parentage method. This application is used in atomic and nuclear spectroscopy. The method of employing coordinate wave functions is explained. The standard Young-Yamanouchi orthogonal representation is presented completely. The book will provide useful guides for physicists, chemists, engineers, students, and researchers in the field of physics.

Mathematical Physics in Theoretical Chemistry

Author: S. M. Blinder

Publisher: Elsevier

Published: 2018-11-26

Total Pages: 423

ISBN-13: 0128137010

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Mathematical Physics in Theoretical Chemistry deals with important topics in theoretical and computational chemistry. Topics covered include density functional theory, computational methods in biological chemistry, and Hartree-Fock methods. As the second volume in the Developments in Physical & Theoretical Chemistry series, this volume further highlights the major advances and developments in research, also serving as a basis for advanced study. With a multidisciplinary and encompassing structure guided by a highly experienced editor, the series is designed to enable researchers in both academia and industry stay abreast of developments in physical and theoretical chemistry. Brings together the most important aspects and recent advances in theoretical and computational chemistry Covers computational methods for small molecules, density-functional methods, and computational chemistry on personal and quantum computers Presents cutting-edge developments in theoretical and computational chemistry that are applicable to graduate students and research professionals in chemistry, physics, materials science and biochemistry

Quantum Many-Body Physics in Open Systems: Measurement and Strong Correlations

Author: Yuto Ashida

Publisher: Springer Nature

Published: 2020-01-06

Total Pages: 228

ISBN-13: 9811525803

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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.

Electronic Density Functional Theory

Author: John F. Dobson

Publisher: Springer Science & Business Media

Published: 2013-11-11

Total Pages: 384

ISBN-13: 148990316X

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This book is an outcome of the International Workshop on Electronic Density Functional Theory, held at Griffith University in Brisbane, Australia, in July 1996. Density functional theory, standing as it does at the boundary between the disciplines of physics, chemistry, and materials science, is a great mixer. Invited experts from North America, Europe, and Australia mingled with students from several disciplines, rapidly taking up the informal style for which Australia is famous. A list of participants is given at the end of the book. Density functional theory (DFT) is a subtle approach to the very difficult problem of predicting the behavior of many interacting particles. A major application is the study of many-electron systems. This was the workshop theme, embracing inter alia computational chemistry and condensed matter physics. DFT circumvents the more conceptually straightforward (but more computationally intensive) approach in which one solves the many-body Schrodinger equation. It relies instead on rather delicate considerations involving the electron number density. For many years the pioneering work of Kohn and Sham (the Local Density Ap proximation of 1965 and immediate extensions) represented the state of the art in DFT. This approach was widely used for its appealing simplicity and computability, but gave rather modest accuracy. In the last few years there has been a renaissance of interest, quite largely due to the remarkable success of the new generation of gradient functionals whose initiators include invitees to the workshop (Perdew, Parr, Yang).