Perspectives In Electronic Structure Theory

Author : Roman F. Nalewajski
Publisher : Springer Science & Business Media
Page : 727 pages
File Size : 49,7 Mb
Release : 2012-03-26
Category : Science
ISBN : 9783642201790

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Perspectives in Electronic Structure Theory by Roman F. Nalewajski Pdf

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.

Author : Lin Lin,Jianfeng Lu
Publisher : SIAM
Page : 138 pages
File Size : 45,5 Mb
Release : 2019-06-05
Category : Mathematics
ISBN : 9781611975796

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A Mathematical Introduction to Electronic Structure Theory by Lin Lin,Jianfeng Lu Pdf

Based on first principle quantum mechanics, electronic structure theory is widely used in physics, chemistry, materials science, and related fields and has recently received increasing research attention in applied and computational mathematics. This book provides a self-contained, mathematically oriented introduction to the subject and its associated algorithms and analysis. It will help applied mathematics students and researchers with minimal background in physics understand the basics of electronic structure theory and prepare them to conduct research in this area. The book begins with an elementary introduction of quantum mechanics, including the uncertainty principle and the Hartree?Fock theory, which is considered the starting point of modern electronic structure theory. The authors then provide an in-depth discussion of two carefully selected topics that are directly related to several aspects of modern electronic structure calculations: density matrix based algorithms and linear response theory. Chapter 2 introduces the Kohn?Sham density functional theory with a focus on the density matrix based numerical algorithms, and Chapter 3 introduces linear response theory, which provides a unified viewpoint of several important phenomena in physics and numerics. An understanding of these topics will prepare readers for more advanced topics in this field. The book concludes with the random phase approximation to the correlation energy. The book is written for advanced undergraduate and beginning graduate students, specifically those with mathematical backgrounds but without a priori knowledge of quantum mechanics, and can be used for self-study by researchers, instructors, and other scientists. The book can also serve as a starting point to learn about many-body perturbation theory, a topic at the frontier of the study of interacting electrons.

Author : David Yarkony
Publisher : World Scientific
Page : 788 pages
File Size : 45,9 Mb
Release : 1995
Category : Science
ISBN : 9810229887

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Modern Electronic Structure Theory by David Yarkony Pdf

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.

Author : Lin Lin,Jianfeng Lu
Publisher : SIAM
Page : 127 pages
File Size : 40,9 Mb
Release : 2019-06-05
Category : Mathematics
ISBN : 9781611975802

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A Mathematical Introduction to Electronic Structure Theory by Lin Lin,Jianfeng Lu Pdf

Based on first principle quantum mechanics, electronic structure theory is widely used in physics, chemistry, materials science, and related fields and has recently received increasing research attention in applied and computational mathematics. This book provides a self-contained, mathematically oriented introduction to the subject and its associated algorithms and analysis. It will help applied mathematics students and researchers with minimal background in physics understand the basics of electronic structure theory and prepare them to conduct research in this area. The book begins with an elementary introduction of quantum mechanics, including the uncertainty principle and the Hartree?Fock theory, which is considered the starting point of modern electronic structure theory. The authors then provide an in-depth discussion of two carefully selected topics that are directly related to several aspects of modern electronic structure calculations: density matrix based algorithms and linear response theory. Chapter 2 introduces the Kohn?Sham density functional theory with a focus on the density matrix based numerical algorithms, and Chapter 3 introduces linear response theory, which provides a unified viewpoint of several important phenomena in physics and numerics. An understanding of these topics will prepare readers for more advanced topics in this field. The book concludes with the random phase approximation to the correlation energy. The book is written for advanced undergraduate and beginning graduate students, specifically those with mathematical backgrounds but without a priori knowledge of quantum mechanics, and can be used for self-study by researchers, instructors, and other scientists. The book can also serve as a starting point to learn about many-body perturbation theory, a topic at the frontier of the study of interacting electrons.

Author : David Yarkony,Cheuk-Yiu Ng
Publisher : Unknown
Page : 30 pages
File Size : 45,5 Mb
Release : 1995
Category : Electronic
ISBN : 9810219598

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Modern Electronic Structure Theory by David Yarkony,Cheuk-Yiu Ng Pdf

Author : Anonim
Publisher : Unknown
Page : 721 pages
File Size : 51,7 Mb
Release : 1995
Category : Electronic
ISBN : 9810229879

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Modern Electronic Structure Theory by Anonim Pdf

Author : Anonim
Publisher : Elsevier
Page : 947 pages
File Size : 43,8 Mb
Release : 2002-11-22
Category : Science
ISBN : 9780080540467

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Relativistic Electronic Structure Theory - Fundamentals by Anonim Pdf

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

Author : Anonim
Publisher : Academic Press
Page : 311 pages
File Size : 41,6 Mb
Release : 2013-11-19
Category : Science
ISBN : 9780124115590

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

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

Author : Anonim
Publisher : Academic Press
Page : 374 pages
File Size : 53,7 Mb
Release : 2018-01-03
Category : Science
ISBN : 9780128130032

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Novel Electronic Structure Theory: General Innovations and Strongly Correlated Systems by Anonim Pdf

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

Author : David Yarkony
Publisher : World Scientific
Page : 766 pages
File Size : 49,8 Mb
Release : 1995
Category : Science
ISBN : 9789812832108

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Modern Electronic Structure Theory by David Yarkony Pdf

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.

Author : David R. Yarkony
Publisher : Unknown
Page : 751 pages
File Size : 55,7 Mb
Release : 1995
Category : Atomic theory
ISBN : OCLC:831205258

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Modern electronic structure theory. 2 by David R. Yarkony Pdf

Author : Attila Szabo,Neil S. Ostlund
Publisher : Courier Corporation
Page : 480 pages
File Size : 41,7 Mb
Release : 2012-06-08
Category : Science
ISBN : 9780486134598

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Modern Quantum Chemistry by Attila Szabo,Neil S. Ostlund Pdf

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.

Author : D R Yarkony
Publisher : World Scientific
Page : 1552 pages
File Size : 43,9 Mb
Release : 1995-09-28
Category : Science
ISBN : 9789814504447

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Modern Electronic Structure Theory by D R Yarkony Pdf

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.

Author : Trygve Helgaker,Poul Jorgensen,Jeppe Olsen
Publisher : John Wiley & Sons
Page : 952 pages
File Size : 46,5 Mb
Release : 2000-10-26
Category : Science
ISBN : STANFORD:36105025079414

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Molecular Electronic-Structure Theory by Trygve Helgaker,Poul Jorgensen,Jeppe Olsen Pdf

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.

Author : Richard M. Martin
Publisher : Cambridge University Press
Page : 658 pages
File Size : 50,6 Mb
Release : 2004-04-08
Category : Science
ISBN : 0521782856

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Electronic Structure by Richard M. Martin Pdf

An important graduate textbook in condensed matter physics by highly regarded physicist.