Second Quantized Approach to Quantum Chemistry

Second Quantized Approach to Quantum Chemistry

Author: Peter R. Surjan

Publisher: Springer Science & Business Media

Published: 2012-12-06

Total Pages: 197

ISBN-13: 3642747558

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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.


Advances in Quantum Chemistry

Advances in Quantum Chemistry

Author: John R. Sabin

Publisher: Gulf Professional Publishing

Published: 2003-01-13

Total Pages: 504

ISBN-13: 9780120348428

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Advances in Quantum Chemistry presents surveys of current developments in this rapidly developing field that falls between the historically established areas of mathematics, physics, chemistry, and biology. With invited reviews written by leading international researchers, each presenting new results, it provides a single vehicle for following progress in this interdisciplinary area.


Carbon Bonding and Structures

Carbon Bonding and Structures

Author: Mihai V. Putz

Publisher: Springer Science & Business Media

Published: 2011-08-27

Total Pages: 445

ISBN-13: 9400717334

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"Carbon Bonding and Structures: Advances in Physics and Chemistry" features detailed reviews which describe the latest advances in the modeling and characterization of fundamental carbon based materials and recently designed carbon composites. Significant advances are reported and reviewed by globally recognized experts in the field. The quantification, indexing, and interpretation of physical and chemical patterns of carbon atoms in molecules, crystals, and nanosystems is presented. "Carbon Bonding and Structures: Advances in Physics and Chemistry" will be primarily of interest to theoretical physical chemists and computational materials scientists based in academia, government laboratories, and industry.


Modern Quantum Chemistry

Modern Quantum Chemistry

Author: Attila Szabo

Publisher: Courier Corporation

Published: 2012-06-08

Total Pages: 484

ISBN-13: 0486134598

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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.


Quantum Theory for Chemical Applications

Quantum Theory for Chemical Applications

Author: Jochen Autschbach

Publisher: Oxford University Press, USA

Published: 2020-09-17

Total Pages: 756

ISBN-13: 0190920807

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"Quantum Theory for Chemical Applications (QTCA) Quantum theory, or more specifically, quantum mechanics is endlessly fascinating, curious & strange, and often considered to be difficult to learn. It is true that quantum mechanics is a mathematical theory. Its scope, its predictions, the wisdom we gain from its results, all these become fully clear only in the context of the relevant equations and calculations. But the study of quantum mechanics is definitely worth the effort, and - as I like to tell my students- it is not rocket science"--


Ideas of Quantum Chemistry

Ideas of Quantum Chemistry

Author: Lucjan Piela

Publisher: Elsevier

Published: 2006-11-28

Total Pages: 1122

ISBN-13: 0080466761

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Ideas of Quantum Chemistry shows how quantum mechanics is applied to chemistry to give it a theoretical foundation. The structure of the book (a TREE-form) emphasizes the logical relationships between various topics, facts and methods. It shows the reader which parts of the text are needed for understanding specific aspects of the subject matter. Interspersed throughout the text are short biographies of key scientists and their contributions to the development of the field.Ideas of Quantum Chemistry has both textbook and reference work aspects. Like a textbook, the material is organized into digestable sections with each chapter following the same structure. It answers frequently asked questions and highlights the most important conclusions and the essential mathematical formulae in the text. In its reference aspects, it has a broader range than traditional quantum chemistry books and reviews virtually all of the pertinent literature. It is useful both for beginners as well as specialists in advanced topics of quantum chemistry. The book is supplemented by an appendix on the Internet.* Presents the widest range of quantum chemical problems covered in one book * Unique structure allows material to be tailored to the specific needs of the reader * Informal language facilitates the understanding of difficult topics


Advances in Quantum Chemistry

Advances in Quantum Chemistry

Author: Jun Kawai

Publisher: Academic Press

Published: 2011-09-06

Total Pages: 401

ISBN-13: 0080569161

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Advances in Quantum Chemistry presents surveys of current developments in this rapidly developing field that falls between the historically established areas of mathematics, physics, chemistry, and biology. With invited reviews written by leading international researchers, each presenting new results, it provides a single vehicle for following progress in this interdisciplinary area. This volume concerns the proceedings of the 4th International Conference on the DV-Xá Method. The focus is on key issues of materials science, surfaces, boundaries, defects, metals, ceramics and organic materials and spectroscopy. The DV-Xá method is a Density Functional-like development, which has reached an unparalleled theoretical and practical sophistication in Japan and Korea. - Publishes articles, invited reviews and proceedings of major international conferences and workshops - Written by leading international researchers in quantum and theoretical chemistry - Highlights important interdisciplinary developments


Advances in the Theory of Quantum Systems in Chemistry and Physics

Advances in the Theory of Quantum Systems in Chemistry and Physics

Author: Philip E. Hoggan

Publisher: Springer Science & Business Media

Published: 2011-11-16

Total Pages: 630

ISBN-13: 9400720769

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Advances in the Theory of Quantum Systems in Chemistry and Physics is a collection of 32 selected papers from the scientific contributions presented at the 15th International Workshop on Quantum Systems in Chemistry and Physics (QSCP-XV), held at Magdalene College, Cambridge, UK, from August 31st to September 5th, 2010. This volume discusses the state of the art, new trends, and the future of methods in molecular quantum mechanics and their applications to a wide range of problems in chemistry, physics, and biology. The breadth and depth of the scientific topics discussed during QSCP-XV are gathered in seven sections: I. Fundamental Theory; II. Model Atoms; III. Atoms and Molecules with Exponential-Type Orbitals; IV. Density-Oriented Methods; V. Dynamics and Quantum Monte-Carlo Methodology; VI. Structure and Reactivity; VII. Complex Systems, Solids, Biophysics. Advances in the Theory of Quantum Systems in Chemistry and Physics is written for research students and professionals in Quantum systems of chemistry and physics. It also constitutes and invaluable guide for those wishing to familiarize themselves with research perspectives in the domain of quantum systems for thematic conversion or simply to gain insight into the methodological developments and applications to physics chemistry and biology that have actually become feasible by the end of 2010.


Advances in Quantum Chemical Topology Beyond QTAIM

Advances in Quantum Chemical Topology Beyond QTAIM

Author: Juan I. Rodriguez

Publisher: Elsevier

Published: 2022-12-06

Total Pages: 570

ISBN-13: 0323908926

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Advances in Quantum Chemical Topology Beyond QTAIM provides a complete overview of the field, starting with traditional methods and then covering key steps to the latest state-of-the-art extensions of QTAIM. The book supports researchers by compiling and reviewing key methods, comparing different algorithms, and providing computational results to show the efficacy of the approaches. Beginning with an introduction to quantum chemistry, QTAIM and key extensions, the book goes on to discuss interacting quantum atoms and related energy properties, explores partitioning methods, and compares algorithms for QTAIM. Partitioning schemes are them compared in more detail before applications are explored and future developments discussed. Drawing together the knowledge of key authorities in the area, this book provides a comprehensive, pedogeological guide to this insightful theory for all those interested in modelling, exploring and understanding molecular properties. - Provides a contemporary review of the extensions and application of QTAIM methods - Compiles all extensions of QTAIM in one place for easy reference - Includes a chapter with an Introduction to Quantum Chemistry - Presents complex information at a level accessible to those engaged in theoretical/computational chemistry