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Tight Binding Electronic Structure Calculations And Tight Binding Molecular Dynamics With Localized Orbitals
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Book Synopsis Tight Binding Electronic Structure Calculations and Tight Binding Molecular Dynamics with Localized Orbitals by : Stefan Goedecker
Download or read book Tight Binding Electronic Structure Calculations and Tight Binding Molecular Dynamics with Localized Orbitals written by Stefan Goedecker and published by . This book was released on 1994 with total page 30 pages. Available in PDF, EPUB and Kindle. Book excerpt:
Book Synopsis Electronic Structure by : Richard M. Martin
Download or read book Electronic Structure written by Richard M. Martin and published by Cambridge University Press. This book was released on 2004-04-08 with total page 658 pages. Available in PDF, EPUB and Kindle. Book excerpt: An important graduate textbook in condensed matter physics by highly regarded physicist.
Book Synopsis Advanced Topics in Theoretical Chemical Physics by : J. Maruani
Download or read book Advanced Topics in Theoretical Chemical Physics written by J. Maruani and published by Springer Science & Business Media. This book was released on 2013-11-27 with total page 528 pages. Available in PDF, EPUB and Kindle. Book excerpt: Advanced Topics in Theoretical Chemical Physics is a collection of 20 selected papers from the scientific presentations of the Fourth Congress of the International Society for Theoretical Chemical Physics (ISTCP) held at Marly-le-Roi, France, in July 2002. Advanced Topics in Theoretical Chemical Physics encompasses a broad spectrum in which scientists place special emphasis on theoretical methods in chemistry and physics. The chapters in the book are divided into five sections: I: Advances Chemical Thermodynamics II: Electronic Structure of Molecular Systems III: Molecular Interaction and Dynamics IV: Condensed Matter V: Playing with Numbers This book is an invaluable resource for all academics and researchers interested in theoretical, quantum or statistical, chemical physics or physical chemistry. It presents a selection of some of the most advanced methods, results and insights in this exciting area.
Book Synopsis Elementary Electronic Structure by : Walter Ashley Harrison
Download or read book Elementary Electronic Structure written by Walter Ashley Harrison and published by World Scientific. This book was released on 2004 with total page 866 pages. Available in PDF, EPUB and Kindle. Book excerpt: This is a revised edition of the 1999 text on the electronic structure and properties of solids, similar in spirit to the well-known 1980 text Electronic Structure and the Properties of Solids. The revisions include an added chapter on glasses, and rewritten sections on spin-orbit coupling, magnetic alloys, and actinides. The text covers covalent semiconductors, ionic insulators, simple metals, and transition-metal and f-shell-metal systems. It focuses on the most important aspects of each system, making what approximations are necessary in order to proceed analytically and obtain formulae for the properties. Such back-of-the-envelope formulae, which display the dependence of any property on the parameters of the system, are characteristic of Harrison's approach to electronic structure, as is his simple presentation and his provision of all the needed parameters.In spite of the diversity of systems and materials, the approach is systematic and coherent, combining the tight-binding (or atomic) picture with the pseudopotential (or free-electron) picture. This provides parameters ? the empty-core radii as well as the covalent energies ? and conceptual bases for estimating the various properties of all these systems. Extensive tables of parameters and properties are included.The book has been written as a text, with problems at the end of each chapter, and others can readily be generated by asking for estimates of different properties, or different materials, than those treated in the text. In fact, the ease of generating interesting problems reflects the extraordinary utility and simplicity of the methods introduced. Developments since the 1980 publication have made the theory simpler and much more accurate, besides allowing much wider application.
Book Synopsis Electronic Structure by : Richard M. Martin
Download or read book Electronic Structure written by Richard M. Martin and published by Cambridge University Press. This book was released on 2020-08-27 with total page 791 pages. Available in PDF, EPUB and Kindle. Book excerpt: An authoritative text in condensed matter physics, unifying theory and methods to present electronic structure to students and researchers.
Book Synopsis Reviews in Computational Chemistry, Volume 23 by : Kenny B. Lipkowitz
Download or read book Reviews in Computational Chemistry, Volume 23 written by Kenny B. Lipkowitz and published by John Wiley & Sons. This book was released on 2007-02-26 with total page 518 pages. Available in PDF, EPUB and Kindle. Book excerpt: THIS VOLUME, LIKE THOSE PRIOR TO IT, FEATURES CHAPTERS BY EXPERTS IN VARIOUS FIELDS OF COMPUTATIONAL CHEMISTRY. Volume 23 COVERS LINEAR SCALING METHODS FOR QUANTUM CHEMISTRY, VARIATIONAL TRANSITION STATE THEORY, COARSE GRAIN MODELING OF POLYMERS, SUPPORT VECTOR MACHINES, CONICAL INTERSECTIONS, ANALYSIS OF INFORMATION CONTENT USING SHANNON ENTROPY, AND HISTORICAL INSIGHTS INTO HOW COMPUTING EVOLVED IN THE PHARMACEUTICAL INDUSTRY. FROM REVIEWS OF THE SERIES "Reviews in Computational Chemistry remains the most valuable reference to methods and techniques in computational chemistry." —JOURNAL OF MOLECULAR GRAPHICS AND MODELLING "One cannot generally do better than to try to find an appropriate article in the highly successful Reviews in Computational Chemistry. The basic philosophy of the editors seems to be to help the authors produce chapters that are complete, accurate, clear, and accessible to experimentalists (in particular) and other nonspecialists (in general)." —JOURNAL OF THE AMERICAN CHEMICAL SOCIETY
Book Synopsis Handbook of Graphene, Volume 8 by : Sulaiman Wadi Harun
Download or read book Handbook of Graphene, Volume 8 written by Sulaiman Wadi Harun and published by John Wiley & Sons. This book was released on 2019-06-12 with total page 518 pages. Available in PDF, EPUB and Kindle. Book excerpt: The eighth volume in a series of handbooks on graphene research and applications The Handbook of Graphene, Volume 8: Technology and Innovations discusses the role of graphene-based applications in technological advancements. Topics include graphene materials used in circuit board repairs; RFID antenna and sensor fabrication; and wearable healthcare electronics. Chapters present detailed information on: modeling methods used in graphene research; applications of graphene-on-silicon photonic integrated circuits; the development of graphene for engineering applications; and other graphene subjects of interest to scientists, chemists and physicists.
Book Synopsis Semiempirical Methods of Electronic Structure Calculation by : Gerald Segal
Download or read book Semiempirical Methods of Electronic Structure Calculation written by Gerald Segal and published by Springer Science & Business Media. This book was released on 2012-12-06 with total page 285 pages. Available in PDF, EPUB and Kindle. Book excerpt: 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.
Book Synopsis Diamond Materials VI by : Jimmy Lee Davidson
Download or read book Diamond Materials VI written by Jimmy Lee Davidson and published by The Electrochemical Society. This book was released on 2000 with total page 554 pages. Available in PDF, EPUB and Kindle. Book excerpt: "The sixth International Symposium on Diamond Materials was held at the 196th Meeting of the Electrochemical Society in Honolulu, Hawaii from Ooctober 17 to October 22, 1999"--Pref.
Book Synopsis A Study of the Performance of Tight Binding Models for Silicon and Silicon Germanium Alloys by : Amanda Killen Roberts
Download or read book A Study of the Performance of Tight Binding Models for Silicon and Silicon Germanium Alloys written by Amanda Killen Roberts and published by . This book was released on 1998 with total page 338 pages. Available in PDF, EPUB and Kindle. Book excerpt:
Book Synopsis Density Functional Theory by : Eric Cancès
Download or read book Density Functional Theory written by Eric Cancès and published by Springer Nature. This book was released on 2023-07-18 with total page 595 pages. Available in PDF, EPUB and Kindle. Book excerpt: Density functional theory (DFT) provides the most widely used models for simulating molecules and materials based on the fundamental laws of quantum mechanics. It plays a central role in a huge spectrum of applications in chemistry, physics, and materials science.Quantum mechanics describes a system of N interacting particles in the physical 3-dimensional space by a partial differential equation in 3N spatial variables. The standard numerical methods thus incur an exponential increase of computational effort with N, a phenomenon known as the curse of dimensionality; in practice these methods already fail beyond N=2. DFT overcomes this problem by 1) reformulating the N-body problem involving functions of 3N variables in terms of the density, a function of 3 variables, 2) approximating it by a pioneering hybrid approach which keeps important ab initio contributions and re-models the remainder in a data-driven way. This book intends to be an accessible, yet state-of-art text on DFT for graduate students and researchers in applied and computational mathematics, physics, chemistry, and materials science. It introduces and reviews the main models of DFT, covering their derivation and mathematical properties, numerical treatment, and applications.
Book Synopsis Quantum-chemical studies on Porphyrins, Fullerenes and Carbon Nanostructures by : Oleksandr Loboda
Download or read book Quantum-chemical studies on Porphyrins, Fullerenes and Carbon Nanostructures written by Oleksandr Loboda and published by Springer Science & Business Media. This book was released on 2012-09-18 with total page 161 pages. Available in PDF, EPUB and Kindle. Book excerpt: This book presents theoretical studies of electronic structure, optical and spectroscopic properties of a number of compounds such as porphyrins, fullerenes and heteroatomic single-wall nanotubes. The book presents new, faster calculation methods for application in quantum-chemical theory of electronic structures. It addresses issues of practical importance such as the development of materials for photosensitizers, organic LEDs and solar cells.
Book Synopsis AIChE Symposium Series by : American Institute of Chemical Engineers
Download or read book AIChE Symposium Series written by American Institute of Chemical Engineers and published by . This book was released on 2001 with total page 374 pages. Available in PDF, EPUB and Kindle. Book excerpt:
Book Synopsis Electronic Structure Calculations for Solids and Molecules by : Jorge Kohanoff
Download or read book Electronic Structure Calculations for Solids and Molecules written by Jorge Kohanoff and published by Cambridge University Press. This book was released on 2006-06-29 with total page 372 pages. Available in PDF, EPUB and Kindle. Book excerpt: 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.
Book Synopsis Advances in Density Functional Theory and Beyond for Computational Chemistry by : Wei Hu
Download or read book Advances in Density Functional Theory and Beyond for Computational Chemistry written by Wei Hu and published by Frontiers Media SA. This book was released on 2021-09-13 with total page 116 pages. Available in PDF, EPUB and Kindle. Book excerpt:
Book Synopsis Foundations of Molecular Modeling and Simulation by : Peter T. Cummings
Download or read book Foundations of Molecular Modeling and Simulation written by Peter T. Cummings and published by . This book was released on 2001 with total page 362 pages. Available in PDF, EPUB and Kindle. Book excerpt:
Book Synopsis Modern Methods for Theoretical Physical Chemistry of Biopolymers by : Evgeni Starikov
Download or read book Modern Methods for Theoretical Physical Chemistry of Biopolymers written by Evgeni Starikov and published by Elsevier. This book was released on 2011-08-11 with total page 605 pages. Available in PDF, EPUB and Kindle. Book excerpt: Modern Methods for Theoretical Physical Chemistry of Biopolymers provides an interesting selection of contributions from an international team of researchers in theoretical chemistry. This book is extremely useful for tackling the complicated scientific problems connected with biopolymers' physics and chemistry. The applications of both the classical molecular-mechanical and molecular-dynamical methods and the quantum chemical methods needed for bridging the gap to structural and dynamical properties dependent on electron dynamics are explained. Also included are ways to deal with complex problems when all three approaches need to be considered at the same time. The book gives a rich spectrum of applications: from theoretical considerations of how ATP is produced and used as 'energy currency' in the living cell, to the effects of subtle solvent influence on properties of biopolymers and how structural changes in DNA during single-molecule manipulation may be interpreted.· Presents modern successes and trends in theoretical physical chemistry/chemical physics of biopolymers· Topics covered are of relevant importance to rapidly developing areas in science such as nanotechnology and molecular medicine· Quality selection of contributions from renowned scientists in the field
