Second Quantization Based Methods In Quantum Chemistry

Author : Poul Joergensen
Publisher : Elsevier
Page : 185 pages
File Size : 44,8 Mb
Release : 2012-12-02
Category : Science
ISBN : 9780323141093

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Second Quantization-Based Methods in Quantum Chemistry by Poul Joergensen Pdf

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.

Author : Peter R. Surjan
Publisher : Springer Science & Business Media
Page : 197 pages
File Size : 42,7 Mb
Release : 2012-12-06
Category : Science
ISBN : 9783642747557

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Second Quantized Approach to Quantum Chemistry by Peter R. Surjan Pdf

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.

Author : Trygve Helgaker,Poul Jorgensen,Jeppe Olsen
Publisher : John Wiley & Sons
Page : 949 pages
File Size : 42,6 Mb
Release : 2014-08-11
Category : Science
ISBN : 9781119019558

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Molecular Electronic-Structure Theory by Trygve Helgaker,Poul Jorgensen,Jeppe Olsen Pdf

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.

Author : F.A. Berazin
Publisher : Elsevier
Page : 241 pages
File Size : 51,6 Mb
Release : 2012-12-02
Category : Science
ISBN : 9780323159401

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The Method of Second Quantization by F.A. Berazin Pdf

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.

Author : Ahmed A. Hasanein,Myron Wyn Evans
Publisher : World Scientific
Page : 264 pages
File Size : 54,6 Mb
Release : 1996
Category : Science
ISBN : 981022611X

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Computational Methods in Quantum Chemistry by Ahmed A. Hasanein,Myron Wyn Evans Pdf

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

Author : Brian R. Judd
Publisher : Unknown
Page : 80 pages
File Size : 50,9 Mb
Release : 1967
Category : Science
ISBN : UOM:39015001334245

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Second Quantization and Atomic Spectroscopy by Brian R. Judd Pdf

Author : Stephen Wilson,Ivan Hubac
Publisher : Springer Science & Business Media
Page : 235 pages
File Size : 52,7 Mb
Release : 2009-12-01
Category : Science
ISBN : 9789048133734

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Brillouin-Wigner Methods for Many-Body Systems by Stephen Wilson,Ivan Hubac Pdf

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.

Author : Jan Linderberg,Yngve Öhrn
Publisher : Unknown
Page : 168 pages
File Size : 51,5 Mb
Release : 1973
Category : Science
ISBN : UCAL:B4476933

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Propagators in Quantum Chemistry by Jan Linderberg,Yngve Öhrn Pdf

Notes and bibliography after each chapter

Author : Istvan Mayer
Publisher : Springer Science & Business Media
Page : 341 pages
File Size : 55,8 Mb
Release : 2013-04-17
Category : Science
ISBN : 9781475765199

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Simple Theorems, Proofs, and Derivations in Quantum Chemistry by Istvan Mayer Pdf

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.

Author : Kenny B. Lipkowitz,Donald B. Boyd
Publisher : John Wiley & Sons
Page : 560 pages
File Size : 42,8 Mb
Release : 2009-09-22
Category : Science
ISBN : 9780470126189

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Reviews in Computational Chemistry by Kenny B. Lipkowitz,Donald B. Boyd Pdf

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

Author : Stephen Wilson
Publisher : Springer Science & Business Media
Page : 361 pages
File Size : 48,7 Mb
Release : 2013-12-14
Category : Science
ISBN : 9781489916396

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Methods in Computational Chemistry by Stephen Wilson Pdf

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.

Author : K. P. Lawley
Publisher : John Wiley & Sons
Page : 600 pages
File Size : 54,8 Mb
Release : 2009-09-08
Category : Science
ISBN : 9780470143384

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Ab Initio Methods in Quantum Chemistry, Volume 69, Part 2 by K. P. Lawley Pdf

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.

Author : Seogjoo J. Jang
Publisher : Springer Nature
Page : 442 pages
File Size : 42,5 Mb
Release : 2023-06-28
Category : Science
ISBN : 9783031302183

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Quantum Mechanics for Chemistry by Seogjoo J. Jang Pdf

This textbook forms the basis for an advanced undergraduate or graduate level quantum chemistry course, and can also serve as a reference for researchers in physical chemistry and chemical physics. In addition to the standard core topics such as principles of quantum mechanics, vibrational and rotational states, hydrogen-like molecules, perturbation theory, variational principles, and molecular orbital theories, this book also covers essential theories of electronic structure calculation, the primary methods for calculating quantum dynamics, and major spectroscopic techniques for quantum measurement. Plus, topics that are overlooked in conventional textbooks such as path integral formulation, open system quantum dynamics methods, and Green’s function approaches are addressed. This book helps readers grasp the essential quantum mechanical principles and results that serve as the foundation of modern chemistry and become knowledgeable in major methods of computational chemistry and spectroscopic experiments being conducted by present-day researchers. Dirac notation is used throughout, and right balance between comprehensiveness, rigor, and readability is achieved, ensuring that the book remains accessible while providing all the relevant details. Complete with exercises, this book is ideal for a course on quantum chemistry or as a self-study resource.

Author : Anonim
Publisher : Academic Press
Page : 408 pages
File Size : 50,9 Mb
Release : 2017-02-12
Category : Science
ISBN : 9780128104002

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Advances in Quantum Chemistry: Lowdin Volume by Anonim Pdf

Advances in Quantum Chemistry: Lowdin Volume presents a series of articles exploring aspects of the application of quantum mechanics to atoms, molecules, and solids. Celebrates Per-Olov Lowdin, who would have been 100 in 2016 Contains papers by many who use his ideas in theoretical chemistry and physics today

Author : Markus Reiher,Alexander Wolf
Publisher : John Wiley & Sons
Page : 773 pages
File Size : 53,7 Mb
Release : 2015-01-12
Category : Science
ISBN : 9783527334155

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Relativistic Quantum Chemistry by Markus Reiher,Alexander Wolf Pdf

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.