Perspectives In Electronic Structure Theory
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Perspectives In Electronic Structure Theory
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Author : Roman F. Nalewajski
language : en
Publisher: Springer Science & Business Media
Release Date : 2012-03-23
Perspectives In Electronic Structure Theory written by Roman F. Nalewajski 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 2012-03-23 with Science categories.
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.
Modern Electronic Structure Theory
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Author : David Yarkony
language : en
Publisher: World Scientific
Release Date : 1995
Modern Electronic Structure Theory written by David Yarkony and has been published by World Scientific this book supported file pdf, txt, epub, kindle and other format this book has been release on 1995 with Science categories.
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.
Modern Electronic Structure Theory
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Author : David Yarkony
language : en
Publisher: World Scientific
Release Date : 1995
Modern Electronic Structure Theory written by David Yarkony and has been published by World Scientific this book supported file pdf, txt, epub, kindle and other format this book has been release on 1995 with Science categories.
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.
Perspectives In Electronic Structure Theory
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Author : Roman F. Nalewajski
language : en
Publisher: Springer Science & Business Media
Release Date : 2012-03-26
Perspectives In Electronic Structure Theory written by Roman F. Nalewajski 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 2012-03-26 with Science categories.
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 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.
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.
Modern Electronic Structure Theory
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Author : David Yarkony
language : en
Publisher:
Release Date : 1995
Modern Electronic Structure Theory written by David Yarkony and has been published by this book supported file pdf, txt, epub, kindle and other format this book has been release on 1995 with categories.
Modern Electronic Structure Theory
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Author :
language : en
Publisher:
Release Date : 1995
Modern 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 1995 with categories.
Schr Dinger Theory Of Electrons Complementary Perspectives
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Author : Viraht Sahni
language : en
Publisher: Springer Nature
Release Date : 2022-07-08
Schr Dinger Theory Of Electrons Complementary Perspectives written by Viraht Sahni and has been published by Springer Nature this book supported file pdf, txt, epub, kindle and other format this book has been release on 2022-07-08 with Science categories.
This book presents a complementary perspective to Schrödinger theory of electrons in an electromagnetic field, one that does not appear in any text on quantum mechanics. The perspective, derived from Schrödinger theory, is that of the individual electron in the sea of electrons via its temporal and stationary-state equations of motion – the ‘Quantal Newtonian’ Second and First Laws. The Laws are in terms of ‘classical’ fields experienced by each electron, the sources of the fields being quantum-mechanical expectation values of Hermitian operators taken with respect to the wave function. Each electron experiences the external field, and internal fields representative of properties of the system, and a field descriptive of its response. The energies are obtained in terms of the fields. The ‘Quantal Newtonian’ Laws lead to physical insights, and new properties of the electronic system are revealed. New mathematical understandings of Schrödinger theory emerge which show the equation to be intrinsically self-consistent. Another complimentary perspective to Schrödinger theory is its manifestation as a local effective potential theory described via Quantal Density Functional theory. This description too is in terms of ‘classical’ fields and quantal sources. The theory provides a rigorous physical explanation of the mapping from the interacting system to the local potential theory equivalent. The complementary perspective to stationary ground state Schrödinger theory founded in the theorems of Hohenberg and Kohn, their extension to the presence of a magnetic field and to the temporal domain – Modern Density Functional Theory -- is also described. The new perspectives are elucidated by application to analytically solvable interacting systems. These solutions and other relevant wave function properties are derived.
Electronic Structure
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Author : Richard M. Martin
language : en
Publisher: Cambridge University Press
Release Date : 2020-08-27
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 2020-08-27 with Mathematics categories.
An authoritative text in condensed matter physics, unifying theory and methods to present electronic structure to students and researchers.