A Mathematical Introduction To Electronic Structure Theory
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A Mathematical Introduction To Electronic Structure Theory
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Author : Lin Lin
language : en
Publisher: SIAM
Release Date : 2019-06-05
A Mathematical Introduction To Electronic Structure Theory written by Lin Lin and has been published by SIAM this book supported file pdf, txt, epub, kindle and other format this book has been release on 2019-06-05 with Mathematics categories.
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.
An Introduction To Electronic Structure Theory
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Author : Nadia T. Paulsen
language : en
Publisher:
Release Date : 2020
An Introduction To Electronic Structure Theory written by Nadia T. Paulsen and has been published by this book supported file pdf, txt, epub, kindle and other format this book has been release on 2020 with Electronic structure categories.
"In An Introduction to Electronic Structure Theory, Quantum Information Theory is applied to donor-acceptor systems. Reaction stages and charge-transfer phenomena are described, continuities of probability and phase distributions are explored, and resultant information descriptors combining classical and nonclassical contributions are summarized. The authors describe the most efficient method for studying the electronic structure of solids, the magnetic dilution method, or the study of the magnetic susceptibility of diluted solid solutions of paramagnetic oxides in diamagnetic isomorphous matrices. A review of the mathematical modeling and investigation of the electronic structure of some nanomaterials, composite materials, and graphene is presented using the Parameterized Model number 3 (PM3) semi-empirical method. A basic introduction of electronic structure theory with commonly used notation is provided, as well as its applications for studying the physical properties of materials. Lastly, based on a concept of "different prescription for different correlation", a multireference Brillouin-Wigner perturbation scheme with improved virtual orbitals is presented as an accurate and affordable computational protocol for treating electronic states plagued by quasidegeneracy"--
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.
The study of the electronic structure of materials is at a momentous stage, with the emergence of computational methods and theoretical approaches. Many properties of materials can now be determined directly from the fundamental equations for the electrons, providing insights into critical problems in physics, chemistry, and materials science. This book provides a unified exposition of the basic theory and methods of electronic structure, together with instructive examples of practical computational methods and real-world applications. Appropriate for both graduate students and practising scientists, this book describes the approach most widely used today, density functional theory, with emphasis upon understanding the ideas, practical methods and limitations. Many references are provided to original papers, pertinent reviews, and widely available books. Included in each chapter is a short list of the most relevant references and a set of exercises that reveal salient points and challenge the reader.
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 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.
Electronic Structure Calculations On Graphics Processing Units
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Author : Ross C. Walker
language : en
Publisher: John Wiley & Sons
Release Date : 2016-04-18
Electronic Structure Calculations On Graphics Processing Units written by Ross C. Walker 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 2016-04-18 with Science categories.
Electronic Structure Calculations on Graphics Processing Units: From Quantum Chemistry to Condensed Matter Physics provides an overview of computing on graphics processing units (GPUs), a brief introduction to GPU programming, and the latest examples of code developments and applications for the most widely used electronic structure methods. The book covers all commonly used basis sets including localized Gaussian and Slater type basis functions, plane waves, wavelets and real-space grid-based approaches. The chapters expose details on the calculation of two-electron integrals, exchange-correlation quadrature, Fock matrix formation, solution of the self-consistent field equations, calculation of nuclear gradients to obtain forces, and methods to treat excited states within DFT. Other chapters focus on semiempirical and correlated wave function methods including density fitted second order Møller-Plesset perturbation theory and both iterative and perturbative single- and multireference coupled cluster methods. Electronic Structure Calculations on Graphics Processing Units: From Quantum Chemistry to Condensed Matter Physics presents an accessible overview of the field for graduate students and senior researchers of theoretical and computational chemistry, condensed matter physics and materials science, as well as software developers looking for an entry point into the realm of GPU and hybrid GPU/CPU programming for electronic structure calculations.
Modern Electronic Structure Theory
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Author : D R Yarkony
language : en
Publisher: World Scientific
Release Date : 1995-09-28
Modern Electronic Structure Theory written by D R 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 1995-09-28 with Science categories.
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.
Density Functional Theory
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Author : David S. Sholl
language : en
Publisher: John Wiley & Sons
Release Date : 2011-09-20
Density Functional Theory written by David S. Sholl 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 2011-09-20 with Science categories.
Demonstrates how anyone in math, science, and engineering can master DFT calculations Density functional theory (DFT) is one of the most frequently used computational tools for studying and predicting the properties of isolated molecules, bulk solids, and material interfaces, including surfaces. Although the theoretical underpinnings of DFT are quite complicated, this book demonstrates that the basic concepts underlying the calculations are simple enough to be understood by anyone with a background in chemistry, physics, engineering, or mathematics. The authors show how the widespread availability of powerful DFT codes makes it possible for students and researchers to apply this important computational technique to a broad range of fundamental and applied problems. Density Functional Theory: A Practical Introduction offers a concise, easy-to-follow introduction to the key concepts and practical applications of DFT, focusing on plane-wave DFT. The authors have many years of experience introducing DFT to students from a variety of backgrounds. The book therefore offers several features that have proven to be helpful in enabling students to master the subject, including: Problem sets in each chapter that give readers the opportunity to test their knowledge by performing their own calculations Worked examples that demonstrate how DFT calculations are used to solve real-world problems Further readings listed in each chapter enabling readers to investigate specific topics in greater depth This text is written at a level suitable for individuals from a variety of scientific, mathematical, and engineering backgrounds. No previous experience working with DFT calculations is needed.
Electronic Structure Calculations An Introduction
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Author : Judith de Paula Araújo
language : pt-BR
Publisher:
Release Date : 2020-11-17
Electronic Structure Calculations An Introduction written by Judith de Paula Araújo and has been published by this book supported file pdf, txt, epub, kindle and other format this book has been release on 2020-11-17 with Education categories.
In Electronic Structure Calculations: An introduction Judith de Paula Araújo presents a text dedicated mainly to undergraduate students and researchers in the fields of Physics and Theoretical Chemistry. One of the author's concerns was to produce a didactically organized text, with several examples and exercises solved step by step. The main purpose of this book is to explore methods for obtaining solutions to the electronic Schrödinger equation for N-body systems. To this end, the author first presents a formal demonstration for the Born-Oppenheimer Approximation proving that the nuclei move according to classical mechanics. Then, the Hartree-Fock Approximation is discussed, showing that it is possible to replace the complicated problem of many electrons with a problem of one electron. In the chapter Configuration Interaction, the energy differences produced by the Hartree-Fock Approximation are calculated, that is, the correlation energies. In a session dedicated to Second Quantization, the author shows that the Principle of Antisymmetry can be satisfied from this, as an alternative to the use of Slater Determinants. A rigorous solution of the Schrödinger equation determining the stationary states for the Harmonic Oscillator, which is one of the simplest systems, is presented. In addition, it also demonstrates how to obtain energy levels via annihilation and creation operators. The penultimate chapter discusses the Coupled-Cluster Theory. This method is capable of recovering much of the correlation energy and can be applied to larger systems. The coupled cluster wave function provides an accurate correction to the Hartree-Fock description. Finally, a short introduction to Many-Body Perturbation Theory is presented and exemplified by the perturbations containing two-particles interactions.
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.