Download or read book Molecular Electronic Structure Theory written by Trygve Helgaker and published by John Wiley & Sons. This book was released on 2014-08-11 with total page 949 pages. Available in PDF, EPUB and Kindle. Book excerpt: Ab initio quantum chemistry has emerged as an important tool in chemical research and is appliced to a wide variety of problems in chemistry and molecular physics. Recent developments of computational methods have enabled previously intractable chemical problems to be solved using rigorous quantum-mechanical methods. This is the first comprehensive, up-to-date and technical work to cover all the important aspects of modern molecular electronic-structure theory. Topics covered in the book include: * Second quantization with spin adaptation * Gaussian basis sets and molecular-integral evaluation * Hartree-Fock theory * Configuration-interaction and multi-configurational self-consistent theory * Coupled-cluster theory for ground and excited states * Perturbation theory for single- and multi-configurational states * Linear-scaling techniques and the fast multipole method * Explicity correlated wave functions * Basis-set convergence and extrapolation * Calibration and benchmarking of computational methods, with applications to moelcular equilibrium structure, atomization energies and reaction enthalpies. Molecular Electronic-Structure Theory makes extensive use of numerical examples, designed to illustrate the strengths and weaknesses of each method treated. In addition, statements about the usefulness and deficiencies of the various methods are supported by actual examples, not just model calculations. Problems and exercises are provided at the end of each chapter, complete with hints and solutions. This book is a must for researchers in the field of quantum chemistry as well as for nonspecialists who wish to acquire a thorough understanding of ab initio molecular electronic-structure theory and its applications to problems in chemistry and physics. It is also highly recommended for the teaching of graduates and advanced undergraduates.
Download or read book In vitro Materials Design written by Roman Leitsmann and published by John Wiley & Sons. This book was released on 2015-08-10 with total page 236 pages. Available in PDF, EPUB and Kindle. Book excerpt: An overview of the latest computational materials science methods on an atomic scale. The authors present the physical and mathematical background in sufficient detail for this highly current and important topic, but without unnecessary complications. They focus on approaches with industrial relevance, covering real-life applications taken from concrete projects that range from tribology modeling to performance optimization of integrated circuits. Following an introduction to the fundamentals, the book describes the most relevant approaches, covering such classical simulation methods as simple and reactive force field methods, as well as highly accurate quantum-mechanical methods ranging from density-functional theory to Hartree-Fock and beyond. A review of the increasingly important multiscale approaches rounds off this section. The last section demonstrates and illustrates the capabilities of the methods previously described using recent real-life examples of industrial applications. As a result, readers gain a heightened user awareness, since the authors clearly state the conditions of applicability for the respective modeling methods so as to avoid fatal mistakes.
Download or read book Handbook of Quantitative Finance and Risk Management written by Cheng-Few Lee and published by Springer Science & Business Media. This book was released on 2010-06-14 with total page 1700 pages. Available in PDF, EPUB and Kindle. Book excerpt: Quantitative finance is a combination of economics, accounting, statistics, econometrics, mathematics, stochastic process, and computer science and technology. Increasingly, the tools of financial analysis are being applied to assess, monitor, and mitigate risk, especially in the context of globalization, market volatility, and economic crisis. This two-volume handbook, comprised of over 100 chapters, is the most comprehensive resource in the field to date, integrating the most current theory, methodology, policy, and practical applications. Showcasing contributions from an international array of experts, the Handbook of Quantitative Finance and Risk Management is unparalleled in the breadth and depth of its coverage. Volume 1 presents an overview of quantitative finance and risk management research, covering the essential theories, policies, and empirical methodologies used in the field. Chapters provide in-depth discussion of portfolio theory and investment analysis. Volume 2 covers options and option pricing theory and risk management. Volume 3 presents a wide variety of models and analytical tools. Throughout, the handbook offers illustrative case examples, worked equations, and extensive references; additional features include chapter abstracts, keywords, and author and subject indices. From "arbitrage" to "yield spreads," the Handbook of Quantitative Finance and Risk Management will serve as an essential resource for academics, educators, students, policymakers, and practitioners.
Download or read book Elementary Quantum Chemistry written by Frank L. Pilar and published by Courier Corporation. This book was released on 2001-01-01 with total page 646 pages. Available in PDF, EPUB and Kindle. Book excerpt: Useful introductory course and reference covers origins of quantum theory, Schrödinger wave equation, quantum mechanics of simple systems, electron spin, quantum states of atoms, Hartree-Fock self-consistent field method, more. 1990 edition.
Download or read book Elementary Quantum Chemistry Second Edition written by Frank L. Pilar and published by Courier Corporation. This book was released on 2013-08-22 with total page 646 pages. Available in PDF, EPUB and Kindle. Book excerpt: As the author notes in the Preface to this valuable text, experimental chemists have moved past studying the average behavior of atoms or molecules "to probe the step-by-step behavior of individual atoms and molecules as they collide, form 'transition states,' and ultimately form products." In such experiments, quantum mechanical computations do two useful tasks: They fill in the observational gaps and help to interpret what has been observed. This introductory course — developed by the former chairman of the chemistry department at the University of New Hampshire — covers, among other topics, the origins of the quantum theory, the Schrödinger wave equation, the quantum mechanics of simple systems, the rigid rotator, the hydrogen atom, electron spin and many-electron systems, the quantum states of atoms, the Hartree-Fock self-consistent field method, the electronic structure of molecules, and semi-empirical molecular orbital methods. One of the great values of the course is its calculations and diagrams, which were created specifically for this text and which students will be able to replicate on their home computers. The text will be most useful for advanced undergraduate or beginning graduate students who have had calculus and at least a year of undergraduate physics. A knowledge of differential equations, linear algebra, and atomic physics is helpful but not essential. Seven appendices give a concise exposition of mathematical and physical material that may not be part of the students' background.
Download or read book A Dictionary of the Kalispel Or Flat head Indian Language written by Joseph Giorda and published by . This book was released on 1879 with total page 1136 pages. Available in PDF, EPUB and Kindle. Book excerpt: This rare dictionary was begun by Gregory Mengarini, S.J., in the 1840's.
Download or read book Proceedings of MEST 2012 Exponential Type Orbitals for Molecular Electronic Structure Theory written by and published by Academic Press. This book was released on 2013-11-19 with total page 311 pages. Available in PDF, EPUB and Kindle. Book excerpt: 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
Download or read book Basic Molecular Quantum Mechanics written by Steven A. Adelman and published by CRC Press. This book was released on 2021-08-01 with total page 464 pages. Available in PDF, EPUB and Kindle. Book excerpt: Quantum mechanics is a general theory of the motions, structures, properties, and behaviors of particles of atomic and subatomic dimensions. While quantum mechanics was created in the first third of the twentieth century by a handful of theoretical physicists working on a limited number of problems, it has further developed and is now applied by a great number of people working on a vast range of problems in wide areas of science and technology. Basic Molecular Quantum Mechanics introduces quantum mechanics by covering the fundamentals of quantum mechanics and some of its most important chemical applications: vibrational and rotational spectroscopy and electronic structure of atoms and molecules. Thoughtfully organized, the author builds up quantum mechanics systematically with each chapter preparing the student for the more advanced chapters and complex applications. Additional features include the following: This book presents rigorous and precise explanations of quantum mechanics and mathematical proofs. It contains qualitative discussions of key concepts with mathematics presented in the appendices. It provides problems and solutions at the end of each chapter to encourage understanding and application. This book is carefully written to emphasize its applications to chemistry and is a valuable resource for advanced undergraduates and beginning graduate students specializing in chemistry, in related fields such as chemical engineering and materials science, and in some areas of biology.
Download or read book Etymological and Pronouncing Dictionary of the English Language Including a Very Copious Selection of Scientific Terms written by Stormonth and published by . This book was released on 1884 with total page 816 pages. Available in PDF, EPUB and Kindle. Book excerpt:
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Download or read book The Columbia Gazetteer of the World A to G written by Saul Bernard Cohen and published by Columbia University Press. This book was released on 2008 with total page 4454 pages. Available in PDF, EPUB and Kindle. Book excerpt: A geographical encyclopedia of world place names contains alphabetized entries with detailed statistics on location, name pronunciation, topography, history, and economic and cultural points of interest.
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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.
Download or read book Etymological and Pronouncing Dictionary of the English Language written by James Stormonth and published by . This book was released on 1901 with total page 816 pages. Available in PDF, EPUB and Kindle. Book excerpt:
Download or read book Sand Stones and Bones The Archaeology of Death in The Wadi Tanezzuft Valley 5000 2000 bp The Archaeology of Libyan Sahara Volume I written by Savino Di Lernia and published by All’Insegna del Giglio. This book was released on 2002-12-01 with total page 388 pages. Available in PDF, EPUB and Kindle. Book excerpt:
