Electronic Structure Calculations For Solids And Molecules
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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 For Solids And Molecules
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Author : Jorge José Kohanoff
language : en
Publisher:
Release Date : 2006
Electronic Structure Calculations For Solids And Molecules written by Jorge José Kohanoff and has been published by this book supported file pdf, txt, epub, kindle and other format this book has been release on 2006 with Condensed matter categories.
This textbook for graduate students in physics and chemistry describes the theoretical approaches and computational techniques for studying the behavior of electrons. The first part covers the theoretical methods, including both density-functional theory and Hartree-Fock theory and the latter part discusses the different computational methods.
Electronic Structure Calculations For Solids And Molecules
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Author : Jorge Kohanoff
language : en
Publisher:
Release Date : 2006
Electronic Structure Calculations For Solids And Molecules written by Jorge Kohanoff and has been published by this book supported file pdf, txt, epub, kindle and other format this book has been release on 2006 with categories.
Quasiparticle Calculations For Solids And Molecules
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Author : Emmanouil Stylianos Kioupakis
language : en
Publisher:
Release Date : 2008
Quasiparticle Calculations For Solids And Molecules written by Emmanouil Stylianos Kioupakis and has been published by this book supported file pdf, txt, epub, kindle and other format this book has been release on 2008 with categories.
Electronic Structure
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Author : Richard M. Martin
language : en
Publisher: Cambridge University Press
Release Date : 2020-08-27
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 2020-08-27 with Mathematics categories.
An authoritative text in condensed matter physics, unifying theory and methods to present electronic structure to students and researchers.
Molecular Modeling Of The Sensitivities Of Energetic Materials
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Author : Didier Mathieu
language : en
Publisher: Elsevier
Release Date : 2022-04-05
Molecular Modeling Of The Sensitivities Of Energetic Materials written by Didier Mathieu and has been published by Elsevier this book supported file pdf, txt, epub, kindle and other format this book has been release on 2022-04-05 with Science categories.
Molecular Modeling of the Sensitivities of Energetic Materials, Volume 22 introduces experimental aspects, explores the relationships between sensitivity, molecular structure and crystal structure, discusses insights from numerical simulations, and highlights applications of these approaches to the design of new materials. Providing practical guidelines for implementing predictive models and their application to the search for new compounds, this book is an authoritative guide to an exciting field of research that warrants a computer-aided approach for the investigation and design of safe and powerful explosives or propellants. Much recent effort has been put into modeling sensitivities, with most work focusing on impact sensitivity and leading to a lot of experimental data in this area. Models must therefore be developed to allow evaluation of significant properties from the structure of constitutive molecules. - Highlights a range of approaches for computational simulation and the importance of combining them to accurately understand or estimate different parameters - Provides an overview of experimental findings and knowledge in a quick and accessible format - Presents guidelines to implement sensitivity models using open-source python-related software, thus supporting easy implementation of flexible models and allowing fast assessment of hypotheses
Semiempirical Methods Of Electronic Structure Calculation
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Author : Gerald Segal
language : en
Publisher: Springer Science & Business Media
Release Date : 2012-12-06
Semiempirical Methods Of Electronic Structure Calculation written by Gerald Segal 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.
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.
Quantum Chemistry Of Solids
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Author : Robert A. Evarestov
language : en
Publisher: Springer Science & Business Media
Release Date : 2013-01-19
Quantum Chemistry Of Solids written by Robert A. Evarestov 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 2013-01-19 with Science categories.
Quantum Chemistry of Solids delivers a comprehensive account of the main features and possibilities of LCAO methods for the first principles calculations of electronic structure of periodic systems. The first part describes the basic theory underlying the LCAO methods applied to periodic systems and the use of Hartree-Fock(HF), Density Function theory(DFT) and hybrid Hamiltonians. The translation and site symmetry consideration is included to establish connection between k-space solid –state physics and real-space quantum chemistry. The inclusion of electron correlation effects for periodic systems is considered on the basis of localized crystalline orbitals. The possibilities of LCAO methods for chemical bonding analysis in periodic systems are discussed. The second part deals with the applications of LCAO methods for calculations of bulk crystal properties, including magnetic ordering and crystal structure optimization. In the second edition two new chapters are added in the application part II of the book. Chapter 12 deals with the recent LCAO calculations and illustrates the efficiency of the scalar-relativistic LCAO method for solids, containing heavy atoms. Chapter 13 deals with the symmetry properties and the recent applications of LCAO method to inorganic nanotubes. New material is added to chapter 9 devoted to LCAO calculations of perfect-crystal properties. The possibilities of LCAO method for calculation of the high-frequency dielectric constants of crystals and the description of phase transitions in solids are discussed. The efficiency of LCAO method in the quantum-mechanics-molecular dynamics approach to the interpretation of x-ray absorption and EXAFS spectra is illustrated. A new section is devoted to recent LCAO calculations of electronic, vibrational and magnetic properties of tungstates MeWO4 (Me: Fe,Co,Ni,Cu,Zn,Cd).
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.
Lectures On Methods Of Electronic Structure Calculations Proceedings Of The Miniworkshop On Methods Of Electronic Structure Calculations And Working Group On Disordered Alloys
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Author : Ole Krogh Andersen
language : en
Publisher: World Scientific
Release Date : 1995-02-23
Lectures On Methods Of Electronic Structure Calculations Proceedings Of The Miniworkshop On Methods Of Electronic Structure Calculations And Working Group On Disordered Alloys written by Ole Krogh Andersen and has been published by World Scientific this book supported file pdf, txt, epub, kindle and other format this book has been release on 1995-02-23 with Science categories.
Developments in the density functional theory and the methods of electronic structure calculations have made it possible to carry out ab-initio studies of a variety of materials efficiently and at a predictable level. This book covers many of those state-of-the-art developments and their applications to ordered and disordered materials, surfaces and interfaces and clusters, etc.