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 : 2012-03-26

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.

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.

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.

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

Orbital Approach To The Electronic Structure Of Solids

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Author : Enric Canadell
language : en
Publisher: OUP Oxford
Release Date : 2012-01-12

Orbital Approach To The Electronic Structure Of Solids written by Enric Canadell and has been published by OUP Oxford this book supported file pdf, txt, epub, kindle and other format this book has been release on 2012-01-12 with Science categories.

This book provides an intuitive yet sound understanding of how structure and properties of solids may be related. The natural link is provided by the band theory approach to the electronic structure of solids. The chemically insightful concept of orbital interaction and the essential machinery of band theory are used throughout the book to build links between the crystal and electronic structure of periodic systems. In such a way, it is shown how important tools for understanding properties of solids like the density of states, the Fermi surface etc. can be qualitatively sketched and used to either understand the results of quantitative calculations or to rationalize experimental observations. Extensive use of the orbital interaction approach appears to be a very efficient way of building bridges between physically and chemically based notions to understand the structure and properties of solids.

Berry Phases In Electronic Structure Theory

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Author : David Vanderbilt
language : en
Publisher: Cambridge University Press
Release Date : 2018-11

Berry Phases In Electronic Structure Theory written by David Vanderbilt 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 2018-11 with Science categories.

An introduction to the role of Berry phases in our modern understanding of the physics of electrons in solids.

Concepts And Methods In Modern Theoretical Chemistry

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Author : Swapan Kumar Ghosh
language : en
Publisher: CRC Press
Release Date : 2019-09-23

Concepts And Methods In Modern Theoretical Chemistry written by Swapan Kumar Ghosh and has been published by CRC Press this book supported file pdf, txt, epub, kindle and other format this book has been release on 2019-09-23 with categories.

Concepts and Methods in Modern Theoretical Chemistry: Statistical Mechanics, the second book in a two-volume set, focuses on the dynamics of systems and phenomena. A new addition to the series Atoms, Molecules, and Clusters,this book offers chapters written by experts in their fields. It enables readers to learn how concepts from ab initioquantum chemistry and density functional theory (DFT) can be used to describe, understand, and predict chemical dynamics. This book covers a wide range of subjects, including discussions on the following topics: Time-dependent DFT Quantum fluid dynamics (QFD) Photodynamic control, nonlinear dynamics, and quantum hydrodynamics Molecules in a laser field, charge carrier mobility, and excitation energy transfer Mechanisms of chemical reactions Nucleation, quantum Brownian motion, and the third law of thermodynamics Transport properties of binary mixtures Although most of the chapters are written at a level that is accessible to a senior graduate student, experienced researchers will also find interesting new insights in these experts' perspectives. This book provides an invaluable resource toward understanding the whole gamut of atoms, molecules, and clusters.

Soft Computing And Signal Processing

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Author : Hushairi Zen
language : en
Publisher: Springer Nature
Release Date : 2025-05-16

Soft Computing And Signal Processing written by Hushairi Zen and has been published by Springer Nature this book supported file pdf, txt, epub, kindle and other format this book has been release on 2025-05-16 with Computers categories.

This book presents selected research papers on current developments in the fields of soft computing and signal processing from the Seventh International Conference on Soft Computing and Signal Processing (ICSCSP 2024), organized by Malla Reddy College of Engineering & Technology, Hyderabad, India. The book covers topics such as soft sets, rough sets, fuzzy logic, neural networks, genetic algorithms and machine learning and discusses various aspects of these topics, e.g., technological considerations, product implementation and application issues.

Chemical Reactivity Theory

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Author : Pratim Kumar Chattaraj
language : en
Publisher: CRC Press
Release Date : 2009-02-23

Chemical Reactivity Theory written by Pratim Kumar Chattaraj and has been published by CRC Press this book supported file pdf, txt, epub, kindle and other format this book has been release on 2009-02-23 with Science categories.

In the 1970s, Density Functional Theory (DFT) was borrowed from physics and adapted to chemistry by a handful of visionaries. Now chemical DFT is a diverse and rapidly growing field, its progress fueled by numerous developing practical descriptors that make DFT as useful as it is vast. With 34 chapters written by 65 eminent scientists from 13 diffe