Density Functional Theory Of Molecules Clusters And Solids
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Density Functional Theory Of Molecules Clusters And Solids
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Author : D.E. Ellis
language : en
Publisher: Springer Science & Business Media
Release Date : 2012-12-06
Density Functional Theory Of Molecules Clusters And Solids written by D.E. Ellis 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 2012-12-06 with Science categories.
Rapid advances are taking place in the application of density functional theory (DFT) to describe complex electronic structures, to accurately treat large systems and to predict physical and chemical properties. Both theoretical content and computational methodology are developing at a pace which offers researchers new opportunities in areas such as quantum chemistry, cluster science, and solid state physics. This volume contains ten contributions by leading scientists in the field and provides an authoritative overview of the most important developments. The book focuses on the following themes: determining adequate approximations for the many-body problem of electronic correlations; how to transform these approximations into computational algorithms; applications to discover and predict properties of electronic systems; and developing the theory. For researchers in surface chemistry, catalysis, ceramics and inorganic chemistry.
Density Functional Theory Of Molecules Clusters And Solids
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Author : D E Ellis
language : en
Publisher: Springer
Release Date : 2014-01-15
Density Functional Theory Of Molecules Clusters And Solids written by D E Ellis and has been published by Springer this book supported file pdf, txt, epub, kindle and other format this book has been release on 2014-01-15 with categories.
Rapid advances are taking place in the application of density functional theory (DFT) to describe complex electronic structures, to accurately treat large systems and to predict physical and chemical properties. Both theoretical content and computational methodology are developing at a pace which offers researchers new opportunities in areas such as quantum chemistry, cluster science, and solid state physics. This volume contains ten contributions by leading scientists in the field and provides an authoritative overview of the most important developments. The book focuses on the following themes: determining adequate approximations for the many-body problem of electronic correlations; how to transform these approximations into computational algorithms; applications to discover and predict properties of electronic systems; and developing the theory. For researchers in surface chemistry, catalysis, ceramics and inorganic chemistry.
Density Functional Theory
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Author : Reiner M. Dreizler
language : en
Publisher: Springer Science & Business Media
Release Date : 2012-12-06
Density Functional Theory written by Reiner M. Dreizler 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 2012-12-06 with Science categories.
Density Functional Theory is a rapidly developing branch of many-particle physics that has found applications in atomic, molecular, solid-state and nuclear physics. This book describes the conceptual framework of density functional theory and discusses in detail the derivation of explicit functionals from first principles as well as their application to Coulomb systems. Both non-relativistic and relativistic systems are treated. The connection of density functional theory with other many-body methods is highlighted. The presentation is self-contained; the book is, thus, well suited for a graduate course on density functional theory.
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.
Quantum Monte Carlo Programming
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Author : Wolfgang Schattke
language : en
Publisher: John Wiley & Sons
Release Date : 2013-08-30
Quantum Monte Carlo Programming written by Wolfgang Schattke 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 2013-08-30 with Science categories.
Quantum Monte Carlo is a large class of computer algorithms that simulate quantum systems to solve many body systems in order to investigate the electronic structure of many-body systems. This book presents a numeric approach to determine the electronic structure of atoms, molecules and solids. Because of the simplicity of its theoretical concept, the authors focus on the variational Quantum-Monte-Carlo (VQMC) scheme. The reader is enabled to proceed from simple examples as the hydrogen atom to advanced ones as the Lithium solid. Several intermediate steps cover the Hydrogen molecule, how to deal with a two electron systems, going over to three electrons, and expanding to an arbitrary number of electrons to finally treat the three-dimensional periodic array of Lithium atoms in a crystal. The exmples in the field of VQMC are followed by the subject of diffusion Monte-Calro (DMC) which covers a common example, the harmonic ascillator. The book is unique as it provides both theory and numerical programs. It includes rather practical advices to do what is usually described in a theoretical textbook, and presents in more detail the physical understanding of what the manual of a code usually promises as result. Detailed derivations can be found at the appendix, and the references are chosen with respect to their use for specifying details or getting an deeper understanding . The authors address an introductory readership in condensed matter physics, computational phyiscs, chemistry and materials science. As the text is intended to open the reader's view towards various possibilities of choices of computing schemes connected with the method of QMC, it might also become a welcome literature for researchers who would like to know more about QMC methods. The book is accompanied with a collection of programs, routines, and data. To download the codes, please follow http://www.wiley-vch.de/books/sample/3527408517_codes.tar.gz
Understanding Solid State Physics
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Author : Jacques Cazaux
language : en
Publisher: CRC Press
Release Date : 2016-03-23
Understanding Solid State Physics written by Jacques Cazaux and has been published by CRC Press this book supported file pdf, txt, epub, kindle and other format this book has been release on 2016-03-23 with Science categories.
The correlation between the microscopic composition of solids and their macroscopic (electrical, optical, thermal) properties is the goal of solid state physics. This book is the deeply revised version of the French book Initiationa physique du solide: exercices commentes avec rappels de cours, written more than 20 years ago. It has five sections
Molecular Dynamics
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Author : Perla Balbuena
language : en
Publisher: Elsevier
Release Date : 1999-04-22
Molecular Dynamics written by Perla Balbuena and has been published by Elsevier this book supported file pdf, txt, epub, kindle and other format this book has been release on 1999-04-22 with Science categories.
The latest developments in quantum and classical molecular dynamics, related techniques, and their applications to several fields of science and engineering. Molecular simulations include a broad range of methodologies such as Monte Carlo, Brownian dynamics, lattice dynamics, and molecular dynamics (MD).Features of this book:• Presents advances in methodologies, introduces quantum methods and lists new techniques for classical MD• Deals with complex systems: biomolecules, aqueous solutions, ice and clathrates, liquid crystals, polymers• Provides chemical reactions, interfaces, catalysis, surface phenomena and solidsAlthough the book is not formally divided into methods and applications, the chapters are arranged starting with those that discuss new algorithms, methods and techniques, followed by several important applications.
Recent Progress In Orbital Free Density Functional Theory
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Author : Tomasz A. Wesolowski
language : en
Publisher: World Scientific
Release Date : 2013
Recent Progress In Orbital Free Density Functional Theory written by Tomasz A. Wesolowski and has been published by World Scientific this book supported file pdf, txt, epub, kindle and other format this book has been release on 2013 with Mathematics categories.
This is a comprehensive overview of state-of-the-art computational methods based on orbital-free formulation of density functional theory completed by the most recent developments concerning the exact properties, approximations, and interpretations of the relevant quantities in density functional theory.The book is a compilation of contributions stemming from a series of workshops which had been taking place since 2002. It not only chronicles many of the latest developments but also summarises some of the more significant ones. The chapters are mainly reviews of sub-domains but also include original research.
Theoretical Methods In Condensed Phase Chemistry
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Author : S.D. Schwartz
language : en
Publisher: Springer Science & Business Media
Release Date : 2006-04-11
Theoretical Methods In Condensed Phase Chemistry written by S.D. Schwartz 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 2006-04-11 with Science categories.
This book is meant to provide a window on the rapidly growing body of theoretical studies of condensed phase chemistry. A brief perusal of physical chemistry journals in the early to mid 1980’s will find a large number of theor- ical papers devoted to 3-body gas phase chemical reaction dynamics. The recent history of theoretical chemistry has seen an explosion of progress in the devel- ment of methods to study similar properties of systems with Avogadro’s number of particles. While the physical properties of condensed phase systems have long been principle targets of statistical mechanics, microscopic dynamic theories that start from detailed interaction potentials and build to first principles predictions of properties are now maturing at an extraordinary rate. The techniques in use range from classical studies of new Generalized Langevin Equations, semicl- sical studies for non-adiabatic chemical reactions in condensed phase, mixed quantum classical studies of biological systems, to fully quantum studies of m- els of condensed phase environments. These techniques have become sufficiently sophisticated, that theoretical prediction of behavior in actual condensed phase environments is now possible. and in some cases, theory is driving development in experiment. The authors and chapters in this book have been chosen to represent a wide variety in the current approaches to the theoretical chemistry of condensed phase systems. I have attempted a number of groupings of the chapters, but the - versity of the work always seems to frustrate entirely consistent grouping.
Conceptual Density Functional Theory And Its Application In The Chemical Domain
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Author : Nazmul Islam
language : en
Publisher: CRC Press
Release Date : 2018-06-13
Conceptual Density Functional Theory And Its Application In The Chemical Domain written by Nazmul Islam and has been published by CRC Press this book supported file pdf, txt, epub, kindle and other format this book has been release on 2018-06-13 with Mathematics categories.
In this book, new developments based on conceptual density functional theory (CDFT) and its applications in chemistry are discussed. It also includes discussion of some applications in corrosion and conductivity and synthesis studies based on CDFT. The electronic structure principles—such as the electronegativity equalization principle, the hardness equalization principle, the electrophilicity equalization principle, and the nucleophilicity equalization principle, along studies based on these electronic structure principles—are broadly explained. In recent years some novel methodologies have been developed in the field of CDFT. These methodologies have been used to explore mutual relationships between the descriptors of CDFT, namely electronegativity, hardness, etc. The mutual relationship between the electronegativity and the hardness depend on the electronic configuration of the neutral atomic species. The volume attempts to cover almost all such methodology. Conceptual Density Function Theory and Its Application in the Chemical Domain will be an appropriate guide for research students as well as the supervisors in PhD programs. It will also be valuable resource for inorganic chemists, physical chemists, and quantum chemists. The reviews, research articles, short communications, etc., covered by this book will be appreciated by theoreticians as well as experimentalists.