Molecular Electronic-Structure Theory

Author: Trygve Helgaker,Poul Jorgensen,Jeppe Olsen

Publisher: John Wiley & Sons

ISBN: 1119019559

Category: Science

Page: 944

View: 375

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Ab initio quantum chemistry has emerged as an important tool inchemical research and is appliced to a wide variety of problems inchemistry and molecular physics. Recent developments ofcomputational methods have enabled previously intractable chemicalproblems to be solved using rigorous quantum-mechanicalmethods. This is the first comprehensive, up-to-date and technical work tocover all the important aspects of modern molecularelectronic-structure theory. Topics covered in the bookinclude: * Second quantization with spin adaptation * Gaussian basis sets and molecular-integral evaluation * Hartree-Fock theory * Configuration-interaction and multi-configurationalself-consistent theory * Coupled-cluster theory for ground and excited states * Perturbation theory for single- and multi-configurationalstates * Linear-scaling techniques and the fast multipole method * Explicity correlated wave functions * Basis-set convergence and extrapolation * Calibration and benchmarking of computational methods, withapplications to moelcular equilibrium structure, atomizationenergies and reaction enthalpies. Molecular Electronic-Structure Theory makes extensive use ofnumerical examples, designed to illustrate the strengths andweaknesses of each method treated. In addition, statements aboutthe usefulness and deficiencies of the various methods aresupported by actual examples, not just model calculations. Problemsand exercises are provided at the end of each chapter, completewith hints and solutions. This book is a must for researchers in the field of quantumchemistry as well as for nonspecialists who wish to acquire athorough understanding of ab initio molecular electronic-structuretheory and its applications to problems in chemistry and physics.It is also highly recommended for the teaching of graduates andadvanced undergraduates.

Quantum Chemistry

The Development of Ab Initio Methods in Molecular Electronic Structure Theory

Author: Henry F. Schaefer III

Publisher: Courier Corporation

ISBN: 0486151417

Category: Science

Page: 176

View: 7867

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For each of 150 landmark papers in ab initio molecular electronic structure methods, the author provides a lucid commentary that focuses on methodology, rather than particular chemical problems. 1984 edition.

A New Dimension to Quantum Chemistry

Analytic Derivative Methods in Ab Initio Molecular Electronic Structure Theory

Author: N.A

Publisher: Oxford University Press, USA

ISBN: N.A

Category: Quantum chemistry.

Page: 471

View: 6467

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In modern theoretical chemistry, the importance of the analytic evaluation of energy derivatives from reliable wave functions can hardly be overestimated. This monograph presents the formulation and implementation of analytical energy derivative methods in ab initio quantum chemistry. It includes a systematic presentation of the necessary algebraic formulae for all of the derivations. The coverage is limited to derivative methods for wave functions based on the variational principle, namely restricted Hartree-Fock (RHF), configuration interaction (CI) and multi-configuration self-consistent-field (MCSCF) wave functions. The monograph is intended to facilitate the work of quantum chemists, and will serve as a useful resource for graduate-level students of the field.

Proceedings of MEST 2012: Exponential Type Orbitals for Molecular Electronic Structure Theory

Author: N.A

Publisher: Academic Press

ISBN: 0124115594

Category: Science

Page: 312

View: 5554

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Advances 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. It features detailed reviews written by leading international researchers. This volume focuses on the theory of heavy ion physics in medicine. Advances in Quantum Chemistry presents surveys of current topics in this rapidly developing field and this volume focuses on the theory of heavy ion physics in medicine

Perspectives in Electronic Structure Theory

Author: Roman F. Nalewajski

Publisher: Springer Science & Business Media

ISBN: 3642201792

Category: Science

Page: 720

View: 4286

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The understanding in science implies insights from several different points of view. Alternative modern outlooks on electronic structure of atoms and molecules, all rooted in quantum mechanics, are presented in a single text. Together these complementary perspectives provide a deeper understanding of the localization of electrons and bonds, the origins of chemical interaction and reactivity behavior, the interaction between the geometric and electronic structure of molecules, etc. In the opening two parts the basic principles and techniques of the contemporary computational and conceptual quantum chemistry are presented, within both the wave-function and electron-density theories. This background material is followed by a discussion of chemical concepts, including stages of the bond-formation processes, chemical valence and bond-multiplicity indices, the hardness/softness descriptors of molecules and reactants, and general chemical reactivity/stability principles. The insights from Information Theory, the basic elements of which are briefly introduced, including the entropic origins and Orbital Communication Theory of the chemical bond, are the subject of Part IV. The importance of the non-additive (interference) information tools in exploring patterns of chemical bonds and their covalent and ionic components will be emphasized.

Molecular Electronic Structures of Transition Metal Complexes II

Author: David Michael P. Mingos,Peter Day,Jens Peder Dahl

Publisher: Springer Science & Business Media

ISBN: 3642273785

Category: Science

Page: 236

View: 1090

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T. Ziegler: A Chronicle About the Development of Electronic Structure Theories for Transition Metal Complexes.- J. Linderberg: Orbital Models and Electronic Structure Theory.- J.S. and J.E. Avery: Sturmians and Generalized Sturmians in Quantum Theory.- B.T Sutcliffe: Chemistry as a “Manifestation of Quantum Phenomena” and the Born–Oppenheimer Approximation?- A.J. McCaffery: From Ligand Field Theory to Molecular Collision Dynamics: A Common Thread of Angular Momentum.- M. Atanasov, D. Ganyushin, K. Sivalingam and F. Neese: A Modern First-Principles View on Ligand Field Theory Through the Eyes of Correlated Multireference Wavefunctions.- R.S. Berry and B.M. Smirnov: The Phase Rule: Beyond Myopia to Understanding.

Relativistic Electronic Structure Theory

Part 2. Applications

Author: N.A

Publisher: Elsevier

ISBN: 9780080540474

Category: Science

Page: 804

View: 2437

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The field of relativistic electronic structure theory is generally not part of theoretical chemistry education, and is therefore not covered in most quantum chemistry textbooks. This is due to the fact that only in the last two decades have we learned about the importance of relativistic effects in the chemistry of heavy and superheavy elements. Developments in computer hardware together with sophisticated computer algorithms make it now possible to perform four-component relativistic calculations for larger molecules. Two-component and scalar all-electron relativistic schemes are also becoming part of standard ab-initio and density functional program packages for molecules and the solid state. The second volume of this two-part book series is therefore devoted to applications in this area of quantum chemistry and physics of atoms, molecules and the solid state. Part 1 was devoted to fundamental aspects of relativistic electronic structure theory whereas Part 2 covers more of the applications side. This volume opens with a section on the Chemistry of the Superheavy Elements and contains chapters dealing with Accurate Relativistic Fock-Space Calculations for Many-Electron Atoms, Accurate Relativistic Calculations Including QED, Parity-Violation Effects in Molecules, Accurate Determination of Electric Field Gradients for Heavy Atoms and Molecules, Two-Component Relativistic Effective Core Potential Calculations for Molecules, Relativistic Ab-Initio Model Potential Calculations for Molecules and Embedded Clusters, Relativistic Pseudopotential Calculations for Electronic Excited States, Relativistic Effects on NMR Chemical Shifts, Relativistic Density Functional Calculations on Small Molecules, Quantum Chemistry with the Douglas-Kroll-Hess Approach to Relativistic Density Functional Theory, and Relativistic Solid State Calculations. - Comprehensive publication which focuses on new developments in relativistic quantum electronic structure theory - Many leaders from the field of theoretical chemistry have contributed to the TCC series - Will no doubt become a standard text for scientists in this field.

Modern Electronic Structure Theory

Author: David Yarkony

Publisher: World Scientific

ISBN: 9789810229887

Category: Science

Page: 1462

View: 9610

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Modern Electronic Structure Theory provides a didactically oriented description of the latest computational techniques in electronic structure theory and their impact in several areas of chemistry. The book is aimed at first year graduate students or college seniors considering graduate study in computational chemistry, or researchers who wish to acquire a wider knowledge of this field.

Advanced Theories and Computational Approaches to the Electronic Structure of Molecules

Author: C.E. Dykstra

Publisher: Springer Science & Business Media

ISBN: 9789027718105

Category: Science

Page: 248

View: 5431

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That there have been remarkable advances in the field of molecular electronic structure during the last decade is clear not only to those working in the field but also to anyone else who has used quantum chemical results to guide their own investiga tions. The progress in calculating the electronic structures of molecules has occurred through the truly ingenious theoretical and methodological developments that have made computationally tractable the underlying physics of electron distributions around a collection of nuclei. At the same time there has been consider able benefit from the great advances in computer technology. The growing sophistication, declining costs and increasing accessibi lity of computers have let theorists apply their methods to prob lems in virtually all areas of molecular science. Consequently, each year witnesses calculations on larger molecules than in the year before and calculations with greater accuracy and more com plete information on molecular properties. We can surely anticipate continued methodological develop ments of real consequence, and we can also see that the advance in computational capability is not about to slow down. The recent introduction of array processors, mUltiple processors and vector machines has yielded a tremendous acceleration of many types of computation, including operations typically performed in quantum chemical studies. Utilizing such new computing power to the ut most has required some new ideas and some reformulations of existing methods.


Novel Electronic Structure Theory: General Innovations and Strongly Correlated Systems

Author: N.A

Publisher: Academic Press

ISBN: 0128130032

Category: Science

Page: 374

View: 856

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Novel Electronic Structure Theory: General Innovations and Strongly Correlated Systems, Volume 76, the latest release in the Advances in Quantum Chemistry series presents work and reviews of current work in quantum chemistry (molecules), but also includes scattering from atoms and solid state work of interest in physics. Topics covered in this release include the Present Status of Selected Configuration Interaction with Truncation Energy Error, Recent Developments in Asymptotic Expansions from Numerical Analysis and Approximation Theory, The kinetic energy Pauli enhancement factor and its role in determining the shell structure of atoms and molecules, Numerical Hartree-Fock and Many-Body Calculations for Diatomic Molecules, and more. Provides reports on current work in molecular and atomic quantum mechanics Contains work reported by many of the best scientists in the field Presents the latest release in the Advances in Quantum Chemistry series

Methods in Computational Molecular Physics

Author: Stephen Wilson,Geerd H.F. Diercksen

Publisher: Springer Science & Business Media

ISBN: 1461574196

Category: Science

Page: 551

View: 3844

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This volume records the lectures given at a NATO Advanced Study Institute on Methods in Computational Molecular Physics held in Bad Windsheim, Germany, from 22nd July until 2nd. August, 1991. This NATO Advanced Study Institute sought to bridge the quite considerable gap which exist between the presentation of molecular electronic structure theory found in contemporary monographs such as, for example, McWeeny's Methods 0/ Molecular Quantum Mechanics (Academic Press, London, 1989) or Wilson's Electron correlation in moleeules (Clarendon Press, Oxford, 1984) and the realization of the sophisticated computational algorithms required for their practical application. It sought to underline the relation between the electronic structure problem and the study of nuc1ear motion. Software for performing molecular electronic structure calculations is now being applied in an increasingly wide range of fields in both the academic and the commercial sectors. Numerous applications are reported in areas as diverse as catalysis and interstellar chernistry, drug design and environmental studies, molecular biology and solid state physics. The range of applications continues to increase as scientists recognize the importance of molecular structure studies to their research activities. Recent years have seen a growing dependence of these applications on program packages, which are often not in the public domain and which may have a somewhat lirnited range of applicability dicta ted by the particular interests and prejudices of the program author.

Relativistic Electronic Structure Theory - Fundamentals

Author: N.A

Publisher: Elsevier

ISBN: 9780080540467

Category: Science

Page: 946

View: 5755

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The first volume of this two part series is concerned with the fundamental aspects of relativistic quantum theory, outlining the enormous progress made in the last twenty years in this field. The aim was to create a book such that researchers who become interested in this exciting new field find it useful as a textbook, and do not have to rely on a rather large number of specialized papers published in this area. · No title is currently available that deals with new developments in relativistic quantum electronic structure theory · Interesting and relevant to graduate students in chemistry and physics as well as to all researchers in the field of quantum chemistry · As treatment of heavy elements becomes more important, there will be a constant demand for this title

Methods of Electronic Structure Theory

Author: Henry F. Schaefer

Publisher: Springer Science & Business Media

ISBN: 1475708874

Category: Science

Page: 462

View: 5643

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These two volumes deal with the quantum theory of the electronic structure of molecules. Implicit in the term ab initio is the notion that approximate solutions of Schrödinger's equation are sought "from the beginning," i. e. , without recourse to experimental data. From a more pragmatic viewpoint, the distin guishing feature of ab initio theory is usually the fact that no approximations are involved in the evaluation of the required molecular integrals. Consistent with current activity in the field, the first of these two volumes contains chapters dealing with methods per se, while the second concerns the application of these methods to problems of chemical interest. In asense, the motivation for these volumes has been the spectacular recent success of ab initio theory in resolving important chemical questions. However, these applications have only become possible through the less visible but equally important efforts of those develop ing new theoretical and computational methods and models. Henry F Schaefer Vll Contents Contents of Volume 4 XIX Chapter 1. Gaussian Basis Sets for Molecular Calculations Thom. H. Dunning, Ir. and P. Ieffrey Hay 1. Introduction . . . . . . . . . . . . . . . . 1 1. 1. Slater Functions and the Hydrogen Moleeule 1 1. 2. Gaussian Functions and the Hydrogen Atom 3 2. Hartree-Fock Calculations on the First Row Atoms 5 2. 1. Valence States of the First Row Atoms 6 7 2. 2. Rydberg States of the First Row Atoms 9 2. 3.

Modern Electronic Structure Theory

(In 2 Parts)

Author: D R Yarkony

Publisher: World Scientific

ISBN: 9814504440

Category: Science

Page: 1552

View: 2594

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0Keywords:“This treatise is a pedogogically oriented collection of 22 chapters chosen to comprehensively present the quantum mechanics of electronic phenomena in molecules. It is an excellent effort to match increases in the physical understanding of chemistry with the astonishing advances in digital computer power and accessibility … The two-volume set is a necessary addition to chemistry libraries or research group holdings.”J. Am. Chem. Soc.

Electronic Structure Calculations for Solids and Molecules

Theory and Computational Methods

Author: Jorge Kohanoff

Publisher: Cambridge University Press

ISBN: 1139453483

Category: Science

Page: N.A

View: 4675

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Electronic structure problems are studied in condensed matter physics and theoretical chemistry to provide important insights into the properties of matter. This 2006 graduate textbook describes the main theoretical approaches and computational techniques, from the simplest approximations to the most sophisticated methods. It starts with a detailed description of the various theoretical approaches to calculating the electronic structure of solids and molecules, including density-functional theory and chemical methods based on Hartree-Fock theory. The basic approximations are thoroughly discussed, and an in-depth overview of recent advances and alternative approaches in DFT is given. The second part discusses the different practical methods used to solve the electronic structure problem computationally, for both DFT and Hartree-Fock approaches. Adopting a unique and open approach, this textbook is aimed at graduate students in physics and chemistry, and is intended to improve communication between these communities. It also serves as a reference for researchers entering the field.

Accurate Condensed-Phase Quantum Chemistry

Author: Fred Manby

Publisher: CRC Press

ISBN: 9781439808375

Category: Science

Page: 220

View: 3845

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The theoretical methods of quantum chemistry have matured to the point that accurate predictions can be made and experiments can be understood for a wide range of important gas-phase phenomena. A large part of this success can be attributed to the maturation of hierarchies of approximation, which allow one to approach very high accuracy, provided that sufficient computational resources are available. Until recently, these hierarchies have not been available in condensed-phase chemistry, but recent advances in the field have now led to a group of methods that are capable of reaching this goal. Accurate Condensed-Phase Quantum Chemistry addresses these new methods and the problems to which they can be applied. The book begins with an overview of periodic treatments of electron correlation, with an emphasis on the algorithmic features responsible for their computational efficiency. The first section of the book: Describes the Laplace-transform approach to periodic second-order perturbation theory (MP2) Examines local and density fitted schemes for MP2 in crystalline systems Presents test calculations for a variety of systems with small and medium-sized unit cells The next section focuses on methods based on treatment of the periodic solid in terms of fragments. This part of the book: Explores the incremental many-body scheme for electron correlation in solids, and describes progress towards metals and molecules on surfaces Describes the hierarchical method as an alternative fragment-based approach to electron correlation in crystalline solids, using conventional molecular electronic structure methods Examines electrostatically embedded many-body expansion for large systems, with an emphasis on molecular clusters and molecular liquids Explores delocalized and localized orbital approaches to the electronic structures of periodic and non-periodic solids Lastly, the book describes a practical method by which conventional molecular electronic structure theory can be applied to molecular liquids and solids. Along with the methodology, it presents results on small to medium water clusters as well as on liquid water.