Advances In Molecular Electronic Structure Theory
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Molecular Electronic Structure Theory
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Author : Trygve Helgaker
language : en
Publisher: John Wiley & Sons
Release Date : 2014-08-11
Molecular Electronic Structure Theory written by Trygve Helgaker and has been published by John Wiley & Sons this book supported file pdf, txt, epub, kindle and other format this book has been release on 2014-08-11 with Science categories.
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.
Advances In Molecular Electronic Structure Theory
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Author : Thom H. Dunning (Jr)
language : en
Publisher:
Release Date : 1990
Advances In Molecular Electronic Structure Theory written by Thom H. Dunning (Jr) and has been published by this book supported file pdf, txt, epub, kindle and other format this book has been release on 1990 with categories.
Advances In Molecular Electronic Structure Theory
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Author :
language : en
Publisher:
Release Date : 1990
Advances In Molecular Electronic Structure Theory written by and has been published by this book supported file pdf, txt, epub, kindle and other format this book has been release on 1990 with Molecular structure categories.
Advanced Theories And Computational Approaches To The Electronic Structure Of Molecules
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Author : C.E. Dykstra
language : en
Publisher: Springer Science & Business Media
Release Date : 2012-12-06
Advanced Theories And Computational Approaches To The Electronic Structure Of Molecules written by C.E. Dykstra and has been published by Springer Science & Business Media this book supported file pdf, txt, epub, kindle and other format this book has been release on 2012-12-06 with Science categories.
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.
Advances In The Theory Of Atomic And Molecular Systems
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Author : Piotr Piecuch
language : en
Publisher: Springer Science & Business Media
Release Date : 2009-09-30
Advances In The Theory Of Atomic And Molecular Systems written by Piotr Piecuch and has been published by Springer Science & Business Media this book supported file pdf, txt, epub, kindle and other format this book has been release on 2009-09-30 with Science categories.
Advances in the Theory of Atomic and Molecular Systems, is a collection of contributions presenting recent theoretical and computational developments that provide new insights into the structure, properties, and behavior of a variety of atomic and molecular systems. This volume (subtitled: Conceptual and Computational Advances in Quantum Chemistry) focuses on electronic structure theory and its foundations. This volume is an invaluable resource for faculty, graduate students, and researchers interested in theoretical and computational chemistry and physics, physical chemistry and chemical physics, molecular spectroscopy, and related areas of science and engineering.
State Of The Art Of Molecular Electronic Structure Computations Correlation Methods Basis Sets And More
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Author :
language : en
Publisher: Academic Press
Release Date : 2019-09-07
State Of The Art Of Molecular Electronic Structure Computations Correlation Methods Basis Sets And More written by and has been published by Academic Press this book supported file pdf, txt, epub, kindle and other format this book has been release on 2019-09-07 with Science categories.
State of the Art of Molecular Electronic Structure Computations: Correlation Methods, Basis Sets and More, Volume 79 in the Advances in Quantum Chemistry series, 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. Chapters in this new release include Computing accurate molecular properties in real space using multiresolution analysis, Self-consistent electron-nucleus cusp correction for molecular orbitals, Correlated methods for computational spectroscopy, Potential energy curves for the NaH molecule and its cation with the cock space coupled cluster method, and much more. 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 Features detailed reviews written by leading international researchers
Modern Quantum Chemistry
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Author : Attila Szabo
language : en
Publisher: Courier Corporation
Release Date : 1996-07-02
Modern Quantum Chemistry written by Attila Szabo and has been published by Courier Corporation this book supported file pdf, txt, epub, kindle and other format this book has been release on 1996-07-02 with Science categories.
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.
Novel Electronic Structure Theory General Innovations And Strongly Correlated Systems
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Author :
language : en
Publisher: Academic Press
Release Date : 2018-01-03
Novel Electronic Structure Theory General Innovations And Strongly Correlated Systems written by and has been published by Academic Press this book supported file pdf, txt, epub, kindle and other format this book has been release on 2018-01-03 with Science categories.
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
Modern Quantum Chemistry
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Author : Attila Szabo
language : en
Publisher: Courier Corporation
Release Date : 2012-06-08
Modern Quantum Chemistry written by Attila Szabo and has been published by Courier Corporation this book supported file pdf, txt, epub, kindle and other format this book has been release on 2012-06-08 with Science categories.
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.
Advances In Quantum Chemistry
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Author :
language : en
Publisher: Academic Press
Release Date : 1999-10-18
Advances In Quantum Chemistry written by and has been published by Academic Press this book supported file pdf, txt, epub, kindle and other format this book has been release on 1999-10-18 with Science categories.
Advances in Quantum Chemistry publishes articles and invited reviews by leading international researchers in quantum chemistry. Quantum chemistry deals particularly with the electronic structure of atoms, molecules, and crystalline matter and describes it in terms of electron wave patterns. It uses physical and chemical insight, sophisticated mathematics and high-speed computers to solve the wave equations and achieve its results. Advances highlights these important, interdisciplinary developments.