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Many Electron Approaches In Physics Chemistry And Mathematics
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Book Synopsis Many-Electron Approaches in Physics, Chemistry and Mathematics by : Volker Bach
Download or read book Many-Electron Approaches in Physics, Chemistry and Mathematics written by Volker Bach and published by Springer. This book was released on 2014-07-01 with total page 410 pages. Available in PDF, EPUB and Kindle. Book excerpt: 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.
Book Synopsis Concepts of Mathematical Physics in Chemistry: A Tribute to Frank E. Harris - Part A by :
Download or read book Concepts of Mathematical Physics in Chemistry: A Tribute to Frank E. Harris - Part A written by and published by Academic Press. This book was released on 2015-08-06 with total page 399 pages. Available in PDF, EPUB and Kindle. Book excerpt: 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
Book Synopsis Relativistic Quantum Chemistry by : Markus Reiher
Download or read book Relativistic Quantum Chemistry written by Markus Reiher and published by John Wiley & Sons. This book was released on 2015-01-12 with total page 773 pages. Available in PDF, EPUB and Kindle. Book excerpt: 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.
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.
Book Synopsis Quantum Many-Body Physics in Open Systems: Measurement and Strong Correlations by : Yuto Ashida
Download or read book Quantum Many-Body Physics in Open Systems: Measurement and Strong Correlations written by Yuto Ashida and published by Springer Nature. This book was released on 2020-01-06 with total page 243 pages. Available in PDF, EPUB and Kindle. Book excerpt: 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.
Book Synopsis Many-Body Methods for Atoms, Molecules and Clusters by : Jochen Schirmer
Download or read book Many-Body Methods for Atoms, Molecules and Clusters written by Jochen Schirmer and published by Springer. This book was released on 2018-11-02 with total page 330 pages. Available in PDF, EPUB and Kindle. Book excerpt: 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.
Book Synopsis Mathematical Physics in Theoretical Chemistry by : S.M. Blinder
Download or read book Mathematical Physics in Theoretical Chemistry written by S.M. Blinder and published by Elsevier. This book was released on 2018-11-26 with total page 426 pages. Available in PDF, EPUB and Kindle. Book excerpt: 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
Book Synopsis Contemporary Computational Mathematics - A Celebration of the 80th Birthday of Ian Sloan by : Josef Dick
Download or read book Contemporary Computational Mathematics - A Celebration of the 80th Birthday of Ian Sloan written by Josef Dick and published by Springer. This book was released on 2018-05-23 with total page 1330 pages. Available in PDF, EPUB and Kindle. Book excerpt: 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.
Book Synopsis The Symmetric Group in Quantum Chemistry by : R. Pauncz
Download or read book The Symmetric Group in Quantum Chemistry written by R. Pauncz and published by CRC Press. This book was released on 2018-05-04 with total page 260 pages. Available in PDF, EPUB and Kindle. Book excerpt: 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.
Book Synopsis Extraction of Quantifiable Information from Complex Systems by : Stephan Dahlke
Download or read book Extraction of Quantifiable Information from Complex Systems written by Stephan Dahlke and published by Springer. This book was released on 2014-11-13 with total page 446 pages. Available in PDF, EPUB and Kindle. Book excerpt: 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.
Book Synopsis Computational Mathematics, Numerical Analysis and Applications by : Mariano Mateos
Download or read book Computational Mathematics, Numerical Analysis and Applications written by Mariano Mateos and published by Springer. This book was released on 2017-08-03 with total page 259 pages. Available in PDF, EPUB and Kindle. Book excerpt: The first part of this volume gathers the lecture notes of the courses of the “XVII Escuela Hispano-Francesa”, held in Gijón, Spain, in June 2016. Each chapter is devoted to an advanced topic and presents state-of-the-art research in a didactic and self-contained way. Young researchers will find a complete guide to beginning advanced work in fields such as High Performance Computing, Numerical Linear Algebra, Optimal Control of Partial Differential Equations and Quantum Mechanics Simulation, while experts in these areas will find a comprehensive reference guide, including some previously unpublished results, and teachers may find these chapters useful as textbooks in graduate courses. The second part features the extended abstracts of selected research work presented by the students during the School. It highlights new results and applications in Computational Algebra, Fluid Mechanics, Chemical Kinetics and Biomedicine, among others, offering interested researchers a convenient reference guide to these latest advances.
Book Synopsis Guide to Essential Math by : Sy M. Blinder
Download or read book Guide to Essential Math written by Sy M. Blinder and published by Newnes. This book was released on 2013-02-14 with total page 285 pages. Available in PDF, EPUB and Kindle. Book excerpt: This book reminds students in junior, senior and graduate level courses in physics, chemistry and engineering of the math they may have forgotten (or learned imperfectly) that is needed to succeed in science courses. The focus is on math actually used in physics, chemistry, and engineering, and the approach to mathematics begins with 12 examples of increasing complexity, designed to hone the student's ability to think in mathematical terms and to apply quantitative methods to scientific problems. Detailed illustrations and links to reference material online help further comprehension. The second edition features new problems and illustrations and features expanded chapters on matrix algebra and differential equations. - Use of proven pedagogical techniques developed during the author's 40 years of teaching experience - New practice problems and exercises to enhance comprehension - Coverage of fairly advanced topics, including vector and matrix algebra, partial differential equations, special functions and complex variables
Book Synopsis Computational Materials Discovery by : Artem Oganov
Download or read book Computational Materials Discovery written by Artem Oganov and published by Royal Society of Chemistry. This book was released on 2018-10-30 with total page 470 pages. Available in PDF, EPUB and Kindle. Book excerpt: A unique and timely book providing an overview of both the methodologies and applications of computational materials design.
Book Synopsis Modern Quantum Chemistry by : Attila Szabo
Download or read book Modern Quantum Chemistry written by Attila Szabo and published by Courier Corporation. This book was released on 2012-06-08 with total page 484 pages. Available in PDF, EPUB and Kindle. Book excerpt: This graduate-level text explains the modern in-depth approaches to the calculation of electronic structure and the properties of molecules. Largely self-contained, it features more than 150 exercises. 1989 edition.
Book Synopsis A Mathematical Introduction to Electronic Structure Theory by : Lin Lin
Download or read book A Mathematical Introduction to Electronic Structure Theory written by Lin Lin and published by SIAM. This book was released on 2019-06-05 with total page 138 pages. Available in PDF, EPUB and Kindle. Book excerpt: 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.
Book Synopsis Physics and Mathematics of Quantum Many-Body Systems by : Hal Tasaki
Download or read book Physics and Mathematics of Quantum Many-Body Systems written by Hal Tasaki and published by Springer Nature. This book was released on 2020-05-07 with total page 534 pages. Available in PDF, EPUB and Kindle. Book excerpt: This book is a self-contained advanced textbook on the mathematical-physical aspects of quantum many-body systems, which begins with a pedagogical presentation of the necessary background information before moving on to subjects of active research, including topological phases of matter. The book explores in detail selected topics in quantum spin systems and lattice electron systems, namely, long-range order and spontaneous symmetry breaking in the antiferromagnetic Heisenberg model in two or higher dimensions (Part I), Haldane phenomena in antiferromagnetic quantum spin chains and related topics in topological phases of quantum matter (Part II), and the origin of magnetism in various versions of the Hubbard model (Part III). Each of these topics represents certain nontrivial phenomena or features that are invariably encountered in a variety of quantum many-body systems, including quantum field theory, condensed matter systems, cold atoms, and artificial quantum systems designed for future quantum computers. The book’s main focus is on universal properties of quantum many-body systems. The book includes roughly 50 problems with detailed solutions. The reader only requires elementary linear algebra and calculus to comprehend the material and work through the problems. Given its scope and format, the book is suitable both for self-study and as a textbook for graduate or advanced undergraduate classes.
Book Synopsis Second Quantized Approach to Quantum Chemistry by : Peter R. Surjan
Download or read book Second Quantized Approach to Quantum Chemistry written by Peter R. Surjan and published by Springer Science & Business Media. This book was released on 2012-12-06 with total page 197 pages. Available in PDF, EPUB and Kindle. Book excerpt: The aim of this book is to give a simple, short, and elementary introduction to the second quantized formalism as applied to a many-electron system. It is intended for those, mainly chemists, who are familiar with traditional quantum chemistry but have not yet become acquainted with second quantization. The treatment is, in part, based on a series of seminars held by the author on the subject. It has been realized that many quantum chemists either interested in theory or in applications, being educated as chemi~ts and not as physicists, have never devoted themselves to taking a course on the second quantized approach. Most available textbooks on this topic are not very easy to follow for those who are not trained in theory, or they are not detailed enough to offer a comprehensive treatment. At the same time there are several papers in quantum chemical literature which take advantage of using second quantization, and it would be worthwhile if those papers were accessible for a wider reading public. For this reason, it is intended in this survey to review the basic formalism of second quantization, and to treat some selected chapters of quantum chemistry in this language. Most derivations will be carried out in a detailed manner, so the reader need not accept gaps to understand the result.
