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.
Methods Of Electronic Structure Theory
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Author : Henry F. Schaefer
language : en
Publisher: Springer Science & Business Media
Release Date : 2013-06-29
Methods Of Electronic Structure Theory written by Henry F. Schaefer 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 2013-06-29 with Science categories.
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 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.
Molecular Electronic Structure Theory
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Author : Trygve Helgaker
language : en
Publisher:
Release Date : 2004
Molecular Electronic Structure Theory written by Trygve Helgaker and has been published by this book supported file pdf, txt, epub, kindle and other format this book has been release on 2004 with categories.
Molecular Electronics
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Author : Juan Carlos Cuevas
language : en
Publisher: World Scientific
Release Date : 2010
Molecular Electronics written by Juan Carlos Cuevas and has been published by World Scientific this book supported file pdf, txt, epub, kindle and other format this book has been release on 2010 with Science categories.
This book provides a comprehensive overview of the rapidly developing field of molecular electronics. It focuses on our present understanding of the electrical conduction in single-molecule circuits and provides a thorough introduction to the experimental techniques and theoretical concepts. It will also constitute as the first textbook-like introduction to both the experiment and theory of electronic transport through single atoms and molecules. In this sense, this publication will prove invaluable to both researchers and students interested in the field of nanoelectronics and nanoscience in general. Molecular Electronics is self-contained and unified in its presentation. It may be used as a textbook on nanoelectronics by graduate students and advanced undergraduates studying physics and chemistry. In addition, included are previously unpublished material that will help researchers gain a deeper understanding into the basic concepts involved in the field of molecular electronics.
Electronic Structure
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Author : Richard M. Martin
language : en
Publisher: Cambridge University Press
Release Date : 2004-04-08
Electronic Structure written by Richard M. Martin and has been published by Cambridge University Press this book supported file pdf, txt, epub, kindle and other format this book has been release on 2004-04-08 with Science categories.
An important graduate textbook in condensed matter physics by highly regarded physicist.
Quantum Chemistry
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Author : Henry F. Schaefer
language : en
Publisher: Courier Corporation
Release Date : 2004-01-01
Quantum Chemistry written by Henry F. Schaefer and has been published by Courier Corporation this book supported file pdf, txt, epub, kindle and other format this book has been release on 2004-01-01 with Science categories.
For each of 150 landmark papers in ab initio molecular electronic structure methods, the author provides a lucid commentary. The primary focus is methodology, rather than particular chemical problems. The selected papers present important methods and illustrate their effectiveness in predicting a variety of chemical phenomena. 1984 edition.
Recent Developments Of Molecular Electronic Structure Theory
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Author :
language : en
Publisher: Elsevier
Release Date : 2025-06-01
Recent Developments Of Molecular Electronic Structure Theory written by and has been published by Elsevier this book supported file pdf, txt, epub, kindle and other format this book has been release on 2025-06-01 with Science categories.
New Insights into Molecular Electronic Structure Theory, Volume 91 in the Advances in Quantum Chemistry series, highlights new advances in the field, with this new volume presenting interesting chapters written by an international board of authors. - Provides the authority and expertise of leading contributors from an international board of authors - Presents the latest release in Advances in Quantum Chemistry series - Updated release includes the latest information on this timely topic
Electronic Structure Calculations For Solids And Molecules
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Author : Jorge Kohanoff
language : en
Publisher: Cambridge University Press
Release Date : 2006-06-29
Electronic Structure Calculations For Solids And Molecules written by Jorge Kohanoff and has been published by Cambridge University Press this book supported file pdf, txt, epub, kindle and other format this book has been release on 2006-06-29 with Science categories.
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.
Proceedings Of Mest 2012 Exponential Type Orbitals For Molecular Electronic Structure Theory
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Author :
language : en
Publisher: Academic Press
Release Date : 2013-11-19
Proceedings Of Mest 2012 Exponential Type Orbitals For Molecular Electronic Structure Theory 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 2013-11-19 with Science categories.
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