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Second Quantization Based Methods In Quantum Chemistry
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Book Synopsis Second Quantization-Based Methods in Quantum Chemistry by : Poul Joergensen
Download or read book Second Quantization-Based Methods in Quantum Chemistry written by Poul Joergensen and published by Elsevier. This book was released on 2012-12-02 with total page 185 pages. Available in PDF, EPUB and Kindle. Book excerpt: Second Quantization-Based Methods in Quantum Chemistry presents several modern quantum chemical tools that are being applied to electronic states of atoms and molecules. Organized into six chapters, the book emphasizes the quantum chemical methods whose developments and implementations have been presented in the language of second quantization. The opening chapter of the book examines the representation of the electronic Hamiltonian, other quantum-mechanical operators, and state vectors in the second-quantization language. This chapter also describes the unitary transformations among orthonormal orbitals in an especially convenient manner. In subsequent chapters, various tools of second quantization are used to describe many approximation techniques, such as Hartree-Fock, perturbation theory, configuration interaction, multiconfigurational Hartree-Fock, cluster methods, and Green’s function. This book is an invaluable source for researchers in quantum chemistry and for graduate-level students who have already taken introductory courses that cover the fundamentals of quantum mechanics through the Hartree-Fock method as applied to atoms and molecules.
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.
Book Synopsis Quantum Chemistry in Biomedical Sciences by : Harel Weinstein
Download or read book Quantum Chemistry in Biomedical Sciences written by Harel Weinstein and published by . This book was released on 1981 with total page 552 pages. Available in PDF, EPUB and Kindle. Book excerpt:
Book Synopsis Molecular Electronic-Structure Theory by : Trygve Helgaker
Download or read book Molecular Electronic-Structure Theory written by Trygve Helgaker and published by John Wiley & Sons. This book was released on 2014-08-11 with total page 949 pages. Available in PDF, EPUB and Kindle. Book excerpt: Ab initio quantum chemistry has emerged as an important tool in chemical research and is appliced to a wide variety of problems in chemistry and molecular physics. Recent developments of computational methods have enabled previously intractable chemical problems to be solved using rigorous quantum-mechanical methods. This is the first comprehensive, up-to-date and technical work to cover all the important aspects of modern molecular electronic-structure theory. Topics covered in the book include: * Second quantization with spin adaptation * Gaussian basis sets and molecular-integral evaluation * Hartree-Fock theory * Configuration-interaction and multi-configurational self-consistent theory * Coupled-cluster theory for ground and excited states * Perturbation theory for single- and multi-configurational states * Linear-scaling techniques and the fast multipole method * Explicity correlated wave functions * Basis-set convergence and extrapolation * Calibration and benchmarking of computational methods, with applications to moelcular equilibrium structure, atomization energies and reaction enthalpies. Molecular Electronic-Structure Theory makes extensive use of numerical examples, designed to illustrate the strengths and weaknesses of each method treated. In addition, statements about the usefulness and deficiencies of the various methods are supported by actual examples, not just model calculations. Problems and exercises are provided at the end of each chapter, complete with hints and solutions. This book is a must for researchers in the field of quantum chemistry as well as for nonspecialists who wish to acquire a thorough understanding of ab initio molecular electronic-structure theory and its applications to problems in chemistry and physics. It is also highly recommended for the teaching of graduates and advanced undergraduates.
Book Synopsis The Method of Second Quantization by : F.A. Berazin
Download or read book The Method of Second Quantization written by F.A. Berazin and published by Elsevier. This book was released on 2012-12-02 with total page 241 pages. Available in PDF, EPUB and Kindle. Book excerpt: The Method of Second Quantization deals with the method of second quantization and its use to solve problems of quantum mechanics involving an indefinite number of particles, mainly in field theory and quantum statistics. Topics covered include operations on generating functionals; linear canonical transformations; quadratic operators; and Thirring's four-fermion model. State spaces and the simplest operators are also described. This book is comprised of four chapters and begins with an overview of the method of second quantization and the relevant notations. The first chapter focuses on the connections between vectors and functionals and between operators and functionals, together with fundamental rules for operating on functionals. The reader is then introduced to the so-called quadratic operators and the linear canonical transformations closely connected with them. Quadratic operators reduced and not reduced to normal form are considered. The final chapter discusses the Thirring model, the simplest relativistically invariant model in quantum field theory, and explains why it includes infinities. This monograph will be of value to students and practitioners of mathematical physics.
Book Synopsis Computational Methods in Quantum Chemistry by : Ahmed A. Hasanein
Download or read book Computational Methods in Quantum Chemistry written by Ahmed A. Hasanein and published by World Scientific. This book was released on 1996 with total page 264 pages. Available in PDF, EPUB and Kindle. Book excerpt: An account, from first principles, of the methods of numerical quantum mechanics. Coverage encompasses formulations and fundamental postulates; the Hamiltonian and angular momentum operators; and approximation of the solutions of the Schroedinger equation
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 Brillouin-Wigner Methods for Many-Body Systems by : Stephen Wilson
Download or read book Brillouin-Wigner Methods for Many-Body Systems written by Stephen Wilson and published by Springer Science & Business Media. This book was released on 2009-12-01 with total page 235 pages. Available in PDF, EPUB and Kindle. Book excerpt: Brillouin-Wigner Methods for Many-Body Systems gives an introduction to many-body methods in electronic structure theory for the graduate student and post-doctoral researcher. It provides researchers in many-body physics and theoretical chemistry with an account of Brillouin-Wigner methodology as it has been developed in recent years to handle the multireference correlation problem. Moreover, the frontiers of this research field are defined. This volume is of interest to atomic and molecular physicists, physical chemists and chemical physicists, quantum chemists and condensed matter theorists, computational chemists and applied mathematicians.
Book Synopsis Ideas of Quantum Chemistry by : Lucjan Piela
Download or read book Ideas of Quantum Chemistry written by Lucjan Piela and published by Elsevier. This book was released on 2006-11-28 with total page 1122 pages. Available in PDF, EPUB and Kindle. Book excerpt: 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
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 2009-02-17 with total page 780 pages. Available in PDF, EPUB and Kindle. Book excerpt: "Written by two researchers in the field, this book is a reference to explain the principles and fundamentals in a self-contained, complete and consistent way. Much attention is paid to the didactical value, with the chapters interconnected and based on each other. From beginning to end, the authors deduce all the concepts and rules, such that readers are able to understand the fundamentals and principles behind the theory. Essential reading for theoretical chemists and physicists." --Book Jacket.
Book Synopsis Computational Methods In Quantum Chemistry, Volume 2: Quantum Chemistry by : Myron W Evans
Download or read book Computational Methods In Quantum Chemistry, Volume 2: Quantum Chemistry written by Myron W Evans and published by World Scientific. This book was released on 1996-07-04 with total page 255 pages. Available in PDF, EPUB and Kindle. Book excerpt: This book provides a comprehensive account, from first principles, of the methods of numerical quantum mechanics, beginning with formulations and fundamental postulates. The development continues with that of the Hamiltonian and angular momentum operators, and with methods of approximating the solutions of the Schroedinger equation with variational and perturbation methods.Chapter 3 is a description of the Hartree-Fock self-consistent field method, which is developed systematically for atoms. The Born-Oppenheimer approximation is introduced, and the numerical methods presented one by one thereafter in a logically consistent way that should be accessible to undergraduates. These include LCAO, Hartree-Fock-SCF method for molecules, Roothaan LCAO-MO-SCF method, and electron correlation energy.Chapter 4 is devoted to the more sophisticated computational methods in quantum chemistry, with an introduction to topics that include: the zero differential overlap approximation; Huckel MO theory of conjugated molecules; Pariser-Parr-Pople MO method; extended Huckel theory; neglect of differential overlap methods; invariance in space requirements; CNDO; INDO; NDDO; MINDO; MNDO; AM1; MNDO-PM3; SAM1; SINDO1; CNDO/S; PCILO,Xα; and ab initio methods.This is followed by an introduction to Moller-Plesset perturbation theory of many electrons, and coupled perturbed Hartree Fock theory, with a description of the coupled cluster method. Finally Chapter 5 applies these methods to problems of contemporary interest.The book is designed to be a junior/senior level text in computational quantum mechanics, suitable for undergraduates and graduates in chemistry, physics, computer science, and associated disciplines.
Book Synopsis Simple Theorems, Proofs, and Derivations in Quantum Chemistry by : Istvan Mayer
Download or read book Simple Theorems, Proofs, and Derivations in Quantum Chemistry written by Istvan Mayer and published by Springer Science & Business Media. This book was released on 2013-04-17 with total page 341 pages. Available in PDF, EPUB and Kindle. Book excerpt: Since 1983 I have been delivering lectures at Budapest University that are mainly attended by chemistry students who have already studied quantum chem istry in the amount required by the (undergraduate) chemistry curriculum of the University, and wish to acquire deeper insight in the field, possibly in prepara tion of a master's or Ph.D. thesis in theoretical chemistry. In such a situation, I have the freedom to discuss, in detail, a limited number of topics which I feel are important for one reason or another. The exact coverage may vary from year to year, but I usually concentrate on the general principles and theorems and other basic theoretical results which I foresee will retain their importance despite the rapid development of quantum chemistry. I commonly organize my lectures by treating the subject from the begin ning, without referring explicitly to any actual previous knowledge in quantum chemistry-only some familiarity with its goals, approaches and, to a lesser ex tent, techniques is supposed. I concentrate on the formulae and their derivation, assuming the audience essentially understands the reasons for deriving these results. This book is basically derived from the material of my lectures. The spe cial feature, distinguishing it from most other textbooks, is that all results are explicitly proved or derived, and the derivations are presented completely, step by step. True understanding of a theoretical result can be achieved only if one has gone through its derivation.
Book Synopsis Reviews in Computational Chemistry by : Kenny B. Lipkowitz
Download or read book Reviews in Computational Chemistry written by Kenny B. Lipkowitz and published by John Wiley & Sons. This book was released on 2009-09-22 with total page 560 pages. Available in PDF, EPUB and Kindle. Book excerpt: THIS VOLUME, WHICH IS DESIGNED FOR STAND-ALONE USE IN TEACHING AND RESEARCH, FOCUSES ON QUANTUM CHEMISTRY, AN AREA OF SCIENCE THAT MANY CONSIDER TO BE THE CENTRAL CORE OF COMPUTATIONAL CHEMISTRY. TUTORIALS AND REVIEWS COVER * HOW TO OBTAIN SIMPLE CHEMICAL INSIGHT AND CONCEPTS FROM DENSITY FUNCTIONAL THEORY CALCULATIONS, * HOW TO MODEL PHOTOCHEMICAL REACTIONS AND EXCITED STATES, AND * HOW TO COMPUTE ENTHALPIES OF FORMATION OF MOLECULES. * A FOURTH CHAPTER TRACES CANADIAN RESEARCH IN THE EVOLUTION OF COMPUTATIONAL CHEMISTRY. * ALSO INCLUDED WITH THIS VOLUME IS A SPECIAL TRIBUTE TO QCPE. FROM REVIEWS OF THE SERIES "Reviews in Computational Chemistry proves itself an invaluable resource to the computational chemist. This series has a place in every computational chemist's library."-JOURNAL OF THE AMERICAN CHEMICAL SOCIETY
Book Synopsis Methods in Computational Chemistry by : Stephen Wilson
Download or read book Methods in Computational Chemistry written by Stephen Wilson and published by Springer Science & Business Media. This book was released on 2013-12-14 with total page 361 pages. Available in PDF, EPUB and Kindle. Book excerpt: Providing specialist reviews and analyses of contemporary theories, algorithms, and techniques, this series aims to facilitate the effective exploitation of available computing power. The current volume focuses on the theoretical determination of atomic and molecular properties as related to wave functions, electron densities, and total energies.
Book Synopsis Ab Initio Methods in Quantum Chemistry, Volume 69, Part 2 by : K. P. Lawley
Download or read book Ab Initio Methods in Quantum Chemistry, Volume 69, Part 2 written by K. P. Lawley and published by John Wiley & Sons. This book was released on 2009-09-08 with total page 600 pages. Available in PDF, EPUB and Kindle. Book excerpt: The Advances in Chemical Physics series provides the chemical physics and physical chemistry fields with a forum for critical, authoritative evaluations of advances in every area of the discipline. Filled with cutting-edge research reported in a cohesive manner not found elsewhere in the literature, each volume of the Advances in Chemical Physics series serves as the perfect supplement to any advanced graduate class devoted to the study of chemical physics.
Book Synopsis Condensed Matter Field Theory by : Alexander Altland
Download or read book Condensed Matter Field Theory written by Alexander Altland and published by Cambridge University Press. This book was released on 2010-03-11 with total page 785 pages. Available in PDF, EPUB and Kindle. Book excerpt: This primer is aimed at elevating graduate students of condensed matter theory to a level where they can engage in independent research. Topics covered include second quantisation, path and functional field integration, mean-field theory and collective phenomena.
Book Synopsis The Unitary Group in Quantum Chemistry by : Frederick Albert Matsen
Download or read book The Unitary Group in Quantum Chemistry written by Frederick Albert Matsen and published by Elsevier Publishing Company. This book was released on 1986 with total page 416 pages. Available in PDF, EPUB and Kindle. Book excerpt: A major concern of quantum chemistry is the prediction of properties of atoms and molecules. These predictions can be based on the solutions to certain theoretical equations. The solutions to equations for molecular systems are usually not exact. Approximate solutions therefore have to be obtained by the application of sophisticated mathematical techniques. The application of symmetry theory is essential in this process. Unitary groups arise from the application of this symmetry theory. This book concerns the use of the unitary group in such quantum chemistry calculations. The subject will be of interest to physicists and those chemists who have a strong mathematical leaning and who are developing methods for calculating molecular properties by quantum mechanical methods.
