Computational Atomic Structure
Computational Atomic Structure

Author: Charlotte Froese-Fischer

Publisher: CRC Press

Published: 1997-01-01

Total Pages: 298

ISBN-13: 9780750303743

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Computational Atomic Structure: An MCHF Approach deals with the field of computational atomic structure, specifically with the multiconfiguration Hartree-Fock (MCHF) approach and the manner in which this approach is used in modern physics. Beginning with an introduction to computational algorithms and procedures for atomic physics, the book describes the theory underlying nonrelativistic atomic structure calculations (making use of Brett-Pauli corrections for relativistic effects) and details how the MCHF atomic structure software package can be used to this end. The book concludes with a treatment of atomic properties, such as energy levels, electron affinities, transition probabilities, specific mass shift, fine structure, hyperfine-structure, and autoionization. This modern, reliable exposition of atomic structure theory proves invaluable to anyone looking to make use of the authors' MCHF atomic structure software package, which is available publicly via the Internet.

Computational Atomic Structure
Computational Atomic Structure

Author: Charlotte Froese-Fischer

Publisher: Routledge

Published: 2019-07-15

Total Pages: 298

ISBN-13: 1351458957

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Computational Atomic Structure: An MCHF Approach deals with the field of computational atomic structure, specifically with the multiconfiguration Hartree-Fock (MCHF) approach and the manner in which this approach is used in modern physics. Beginning with an introduction to computational algorithms and procedures for atomic physics, the book describes the theory underlying nonrelativistic atomic structure calculations (making use of Brett-Pauli corrections for relativistic effects) and details how the MCHF atomic structure software package can be used to this end. The book concludes with a treatment of atomic properties, such as energy levels, electron affinities, transition probabilities, specific mass shift, fine structure, hyperfine-structure, and autoionization. This modern, reliable exposition of atomic structure theory proves invaluable to anyone looking to make use of the authors' MCHF atomic structure software package, which is available publicly via the Internet.

Computational Atomic Physics
Computational Atomic Physics

Author: Klaus Bartschat

Publisher: Springer

Published: 2013-06-29

Total Pages: 264

ISBN-13: 3642610102

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Computational Atomic Physics deals with computational methods for calculating electron (and positron) scattering from atoms and ions, including elastic scattering, excitation, and ionization processes. Each chapter is divided into abstract, theory, computer program with sample input and output, summary, suggested problems, and references. An MS-DOS diskette is included, which holds 11 programs covering the features of each chapter and therefore contributing to a deeper understanding of the field. Thus the book provides a unique practical application of advanced quantum mechanics.

Computational Nuclear Physics 1
Computational Nuclear Physics 1

Author: K. Langanke

Publisher: Springer Science & Business Media

Published: 2013-11-22

Total Pages: 220

ISBN-13: 3642763561

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A variety of standard problems in theoretical nuclear-structure physics is addressed by the well-documented computer codes presented in this book. Most of these codes were available up to now only through personal contact. The subject matter ranges from microscopic models (the shell, Skyrme-Hartree-Fock, and cranked Nilsson models) through collective excitations (RPA, IBA, and geometric model) to the relativistic impulse approximation, three-body calculations, variational Monte Carlo methods, and electron scattering. The 5 1/4'' high-density floppy disk that comes with the book contains the FORTRAN codes of the problems that are tackled in each of the ten chapters. In the text, the precise theoretical foundations and motivations of each model or method are discussed together with the numerical methods employed. Instructions for the use of each code, and how to adapt them to local compilers and/or operating systems if necessary, are included.

Atomic Structure Theory
Atomic Structure Theory

Author: Walter R. Johnson

Publisher: Springer Science & Business Media

Published: 2007-03-08

Total Pages: 318

ISBN-13: 3540680136

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This book provides a hands-on experience with atomic structure calculations. Material covered includes angular momentum methods, the central field Schrödinger and Dirac equations, Hartree-Fock and Dirac-Hartree-Fock equations, multiplet structure, hyperfine structure, the isotope shift, dipole and multipole transitions, basic many-body perturbation theory, configuration interaction, and correlation corrections to matrix elements. The book also contains numerical methods for solving the Schrödinger and Dirac eigenvalue problems and the (Dirac)-Hartree-Fock equations.

Relativistic Quantum Theory of Atoms and Molecules
Relativistic Quantum Theory of Atoms and Molecules

Author: Ian P Grant

Publisher: Springer Science & Business Media

Published: 2007-04-15

Total Pages: 813

ISBN-13: 0387350691

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This book is intended for physicists and chemists who need to understand the theory of atomic and molecular structure and processes, and who wish to apply the theory to practical problems. As far as practicable, the book provides a self-contained account of the theory of relativistic atomic and molecular structure, based on the accepted formalism of bound-state Quantum Electrodynamics. The author was elected a Fellow of the Royal Society of London in 1992.

Theory and Applications of Computational Chemistry
Theory and Applications of Computational Chemistry

Author: Clifford Dykstra

Publisher: Elsevier

Published: 2011-10-13

Total Pages: 1336

ISBN-13: 0080456243

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Computational chemistry is a means of applying theoretical ideas using computers and a set of techniques for investigating chemical problems within which common questions vary from molecular geometry to the physical properties of substances. Theory and Applications of Computational Chemistry: The First Forty Years is a collection of articles on the emergence of computational chemistry. It shows the enormous breadth of theoretical and computational chemistry today and establishes how theory and computation have become increasingly linked as methodologies and technologies have advanced. Written by the pioneers in the field, the book presents historical perspectives and insights into the subject, and addresses new and current methods, as well as problems and applications in theoretical and computational chemistry. Easy to read and packed with personal insights, technical and classical information, this book provides the perfect introduction for graduate students beginning research in this area. It also provides very readable and useful reviews for theoretical chemists.* Written by well-known leading experts * Combines history, personal accounts, and theory to explain much of the field of theoretical and compuational chemistry* Is the perfect introduction to the field

Computational Quantum Chemistry
Computational Quantum Chemistry

Author: Joseph J W McDouall

Publisher: Royal Society of Chemistry

Published: 2015-11-09

Total Pages: 252

ISBN-13: 1782625860

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Computational Quantum Chemistry presents computational electronic structure theory as practised in terms of ab initio waveform methods and density functional approaches. Getting a full grasp of the field can often prove difficult, since essential topics fall outside of the scope of conventional chemistry education. This professional reference book provides a comprehensive introduction to the field. Postgraduate students and experienced researchers alike will appreciate Joseph McDouall's engaging writing style. The book is divided into five chapters, each providing a major aspect of the field. Electronic structure methods, the computation of molecular properties, methods for analysing the output from computations and the importance of relativistic effects on molecular properties are also discussed. Links to the websites of widely used software packages are provided so that the reader can gain first hand experience of using the techniques described in the book.

Electronic Structure Calculations for Solids and Molecules
Electronic Structure Calculations for Solids and Molecules

Author: Jorge Kohanoff

Publisher: Cambridge University Press

Published: 2006-06-29

Total Pages: 372

ISBN-13: 1139453483

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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.

Mathematical Challenges from Theoretical/Computational Chemistry
Mathematical Challenges from Theoretical/Computational Chemistry

Author: National Research Council

Publisher: National Academies Press

Published: 1995-03-29

Total Pages: 143

ISBN-13: 030917662X

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Computational methods are rapidly becoming major tools of theoretical, pharmaceutical, materials, and biological chemists. Accordingly, the mathematical models and numerical analysis that underlie these methods have an increasingly important and direct role to play in the progress of many areas of chemistry. This book explores the research interface between computational chemistry and the mathematical sciences. In language that is aimed at non-specialists, it documents some prominent examples of past successful cross-fertilizations between the fields and explores the mathematical research opportunities in a broad cross-section of chemical research frontiers. It also discusses cultural differences between the two fields and makes recommendations for overcoming those differences and generally promoting this interdisciplinary work.