Methods Of Electronic Structure Calculations
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Methods Of Electronic Structure Calculations
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Author : Michael Springborg
language : en
Publisher: Wiley
Release Date : 2000-07-26
Methods Of Electronic Structure Calculations written by Michael Springborg and has been published by Wiley this book supported file pdf, txt, epub, kindle and other format this book has been release on 2000-07-26 with Science categories.
Electronic-structure calculations of the properties of specific materials have become increasingly important over the last 30 years. Although several books on the subject have been published, it is rare to find one that covers in detail both the traditional quantum chemistry and the solid-state physics methods of electronic-structure calculations. This title bridges that gap, focusing equally on both types of method, including density-functional and Hartree-Fock-based approaches. The book is aimed at final-year undergraduate and postgraduate students of both chemistry and of physics. It describes in detail the fundamentals behind the various methods that are used in calculating electronic properties of materials, and that to some extent are commercially available. It should also be of interest to professional scientists working in related theoretical or experimental fields.
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.
Electronic Structure Calculations On Graphics Processing Units
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Author : Ross C. Walker
language : en
Publisher: John Wiley & Sons
Release Date : 2016-02-16
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 2016-02-16 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.
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.
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.
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.
Modern Electronic Structure Theory
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Author : D. R. Yarkony
language : en
Publisher: World Scientific
Release Date : 1995
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 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.
Semiempirical Methods Of Electronic Structure Calculation
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Author : Gerald Segal
language : en
Publisher: Springer
Release Date : 1977-04-01
Semiempirical Methods Of Electronic Structure Calculation written by Gerald Segal and has been published by Springer this book supported file pdf, txt, epub, kindle and other format this book has been release on 1977-04-01 with Science categories.
If one reflects upon the range of chemical problems accessible to the current quantum theoretical methods for calculations on the electronic structure of molecules, one is immediately struck by the rather narrow limits imposed by economic and numerical feasibility. Most of the systems with which experimental photochemists actually work are beyond the grasp of ab initio methods due to the presence of a few reasonably large aromatic ring systems. Potential energy surfaces for all but the smallest molecules are extremely expensive to produce, even over a restricted group of the possible degrees of freedom, and molecules containing the higher elements of the periodic table remain virtually untouched due to the large numbers of electrons involved. Almost the entire class of molecules of real biological interest is simply out of the question. In general, the theoretician is reduced to model systems of variable appositeness in most of these fields. The fundamental problem, from a basic computational point of view, is that large molecules require large numbers of basis functions, whether Slater type orbitals or Gaussian functions suitably contracted, to provide even a modestly accurate description of the molecular electronic environment. This leads to the necessity of dealing with very large matrices and numbers of integrals within the Hartree-Fock approximation and quickly becomes both numerically difficult and uneconomic.
Atomic And Electronic Structure Of Surfaces
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Author : Michel Lannoo
language : en
Publisher: Springer Science & Business Media
Release Date : 2013-03-14
Atomic And Electronic Structure Of Surfaces written by Michel Lannoo 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 2013-03-14 with Science categories.
Surfaces and interfaces play an increasingly important role in today's solid state devices. In this book the reader is introduced, in a didactic manner, to the essential theoretical aspects of the atomic and electronic structure of surfaces and interfaces. The book does not pretend to give a complete overview of contemporary problems and methods. Instead, the authors strive to provide simple but qualitatively useful arguments that apply to a wide variety of cases. The emphasis of the book is on semiconductor surfaces and interfaces but it also includes a thorough treatment of transition metals, a general discussion of phonon dispersion curves, and examples of large computational calculations. The exercises accompanying every chapter will be of great benefit to the student.
Exploring Chemistry With Electronic Structure Methods
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Author : James B. Foresman
language : en
Publisher:
Release Date : 1996
Exploring Chemistry With Electronic Structure Methods written by James B. Foresman and has been published by this book supported file pdf, txt, epub, kindle and other format this book has been release on 1996 with Computers categories.