Read Books Online and Download eBooks, EPub, PDF, Mobi, Kindle, Text Full Free.
Download Hartree Fock Ab Initio Treatment Of Crystalline Systems full books in PDF, epub, and Kindle. Read online Hartree Fock Ab Initio Treatment Of Crystalline Systems ebook anywhere anytime directly on your device. Fast Download speed and no annoying ads. We cannot guarantee that every ebooks is available!
Author : C. Pisani
Publisher : Springer
ISBN 13 :
Total Pages : 212 pages
Book Rating : 4.3/5 (91 download)
Download or read book Hartree-Fock Ab Initio Treatment of Crystalline Systems written by C. Pisani and published by Springer. This book was released on 1988 with total page 212 pages. Available in PDF, EPUB and Kindle. Book excerpt:
Author : Cesare Pisani
Publisher : Springer Science & Business Media
ISBN 13 : 3642933858
Total Pages : 202 pages
Book Rating : 4.6/5 (429 download)
Download or read book Hartree-Fock Ab Initio Treatment of Crystalline Systems written by Cesare Pisani and published by Springer Science & Business Media. This book was released on 2012-12-06 with total page 202 pages. Available in PDF, EPUB and Kindle. Book excerpt: This book presents a computational scheme for calculating the electronic properties of crystalline systems at an ab-ini tio Hartree-Fock level of approximation. The first chapter is devoted to discussing in general terms the limits and capabilities of this approximation in solid state studies, and to examining the various options that are open for its implementation. The second chapter illustrates in detail the algorithms adopted in one specific computer program, CRYSTAL, to be submitted to QCPE. Special care is given to illustrating the role and in:fluence of computational parameters, because a delicate compromise must always be reached between accuracy and costs. The third chapter describes a number of applications, in order to clarify the possible use of this kind of programs in solid state physics and chemistry. Appendices A, B, and C contain various standard expressions, formulae, and definitions that may be useful for reference purposes; appendix D is intended to facilitate the interpretations of symbols, conventions, and acronyms that occur in the book. Thanks are due to all those who have contributed to the implementation and test of the CRYSTAL program, especially to V.R. Saunders and M. Causal, and to F. Ricca, E. Ferrero, R. Or lando, E. Ermondi, G. Angonoa, P. Dellarole, G. Baracco.
Author : Cesare Pisani
Publisher :
ISBN 13 : 9783642933868
Total Pages : 204 pages
Book Rating : 4.9/5 (338 download)
Download or read book Hartree-Fock AB Initio Treatment of Crystalline Systems written by Cesare Pisani and published by . This book was released on 1988-06-08 with total page 204 pages. Available in PDF, EPUB and Kindle. Book excerpt: This book describes a computational scheme for calculating the electronic properties of crystalline systems at an ab-initio Hartree-Fock level of approximation. The first chapter is devoted to discussing in general terms the limits and capabilities of this approximation in solid state studies, and to examining the various options that are open for its implementation. In the second chapter the algorithms adopted in a specific computer program are illustrated. Special attention is given to a discussion of the role and influence of computational parameters, because a delicate compromise must always be reached between accuracy and costs. Finally, a number of applications, in order to clarify the possible use of this kind of programs in solid state physics and chemistry are presented. The book contains a detailed description of the techniques, algorithms, and capabilities of the program CRYSTAL developed by the authors and submitted to QCPE.
Author : Cesare Pisani
Publisher : Springer Science & Business Media
ISBN 13 : 3642614787
Total Pages : 331 pages
Book Rating : 4.6/5 (426 download)
Download or read book Quantum-Mechanical Ab-initio Calculation of the Properties of Crystalline Materials written by Cesare Pisani and published by Springer Science & Business Media. This book was released on 2012-12-06 with total page 331 pages. Available in PDF, EPUB and Kindle. Book excerpt: A number of general-purpose, reasonably accurate and well-tested ab-initio codes for crystals are discussed in this book. The aim is to expand competence of their application in material sciences and solid-state physics. The book addresses particularly readers with a general knowledge in quantum chemistry and intends to give a deeper insight into the special algorithms and computational techniques in ab-initio computer codes for crystals. Three different programs which are available to all interested potential users on request are presented.
Author : Karl W. Böer
Publisher : Springer Nature
ISBN 13 : 3031182863
Total Pages : 1408 pages
Book Rating : 4.0/5 (311 download)
Download or read book Semiconductor Physics written by Karl W. Böer and published by Springer Nature. This book was released on 2023-02-02 with total page 1408 pages. Available in PDF, EPUB and Kindle. Book excerpt: This handbook gives a complete and detailed survey of the field of semiconductor physics. It addresses every fundamental principle, the most important research topics and results, as well as conventional and emerging new areas of application. Additionally it provides all essential reference material on crystalline bulk, low-dimensional, and amorphous semiconductors, including valuable data on their optical, transport, and dynamic properties. This updated and extended second edition includes essential coverage of rapidly advancing areas in semiconductor physics, such as topological insulators, quantum optics, magnetic nanostructures and spintronic systems. Richly illustrated and authored by a duo of internationally acclaimed experts in solar energy and semiconductor physics, this handbook delivers in-depth treatment of the field, reflecting a combined experience spanning several decades as both researchers and educators. Offering a unique perspective on many issues, Semiconductor Physics is an invaluable reference for physicists, materials scientists and engineers throughout academia and industry.
Author : Giuseppe Grosso
Publisher : Academic Press
ISBN 13 : 0123850312
Total Pages : 873 pages
Book Rating : 4.1/5 (238 download)
Download or read book Solid State Physics written by Giuseppe Grosso and published by Academic Press. This book was released on 2013-10-17 with total page 873 pages. Available in PDF, EPUB and Kindle. Book excerpt: Solid State Physics is a textbook for students of physics, material science, chemistry, and engineering. It is the state-of-the-art presentation of the theoretical foundations and application of the quantum structure of matter and materials. This second edition provides timely coverage of the most important scientific breakthroughs of the last decade (especially in low-dimensional systems and quantum transport). It helps build readers' understanding of the newest advances in condensed matter physics with rigorous yet clear mathematics. Examples are an integral part of the text, carefully designed to apply the fundamental principles illustrated in the text to currently active topics of research. Basic concepts and recent advances in the field are explained in tutorial style and organized in an intuitive manner. The book is a basic reference work for students, researchers, and lecturers in any area of solid-state physics. - Features additional material on nanostructures, giving students and lecturers the most significant features of low-dimensional systems, with focus on carbon allotropes - Offers detailed explanation of dissipative and nondissipative transport, and explains the essential aspects in a field, which is commonly overlooked in textbooks - Additional material in the classical and quantum Hall effect offers further aspects on magnetotransport, with particular emphasis on the current profiles - Gives a broad overview of the band structure of solids, as well as presenting the foundations of the electronic band structure. Also features reported with new and revised material, which leads to the latest research
Author : Michael E.G. Lyons
Publisher : Springer Science & Business Media
ISBN 13 : 1489917152
Total Pages : 347 pages
Book Rating : 4.4/5 (899 download)
Download or read book Electroactive Polymer Electrochemistry written by Michael E.G. Lyons and published by Springer Science & Business Media. This book was released on 2013-06-29 with total page 347 pages. Available in PDF, EPUB and Kindle. Book excerpt: The development of "tailormade" electrode surfaces using electroactive polymer films has been one of the most active and exciting areas of electrochemistry over the last 15 years. The properties of these materials have been examined by a wide range of scientists from a variety of perspectives, and now electroactive polymer research is considered to be a reasonably mature area of research endeavor. Much is now understood about the fundamental mechanism of conduction in these materials. A wide range of electrochemical techniques may be used to probe the conductivity processes in these materials, and more recently, a number of in situ spectroscopic techniques have been used to further elucidate the structure of these materials. The in situ spectroscopies and allied techniques have also been used to obtain correlations between structure and redox activity. The applications found for electroactive polymers are many and varied, and range from thin film amperometric chemical and biological sensors, electrocatalytic systems, drug delivery devices, and advanced battery systems through to molecular electronic devices. The research literature on electroactive polymers is truly enormous and can daunt even the most hardened researcher. The vast quantity of material reported in the literature can also intimidate beginning graduate students. Hence the present book. The original idea for this book arose as a result of a series of lectures on chemically modified eiectrodes and electroactive polymers given by the writer to final-year undergraduates at Trinity College Dublin.
Author : R.A. Evarestov
Publisher : Springer
ISBN 13 : 3662445816
Total Pages : 678 pages
Book Rating : 4.6/5 (624 download)
Download or read book Theoretical Modeling of Inorganic Nanostructures written by R.A. Evarestov and published by Springer. This book was released on 2015-01-23 with total page 678 pages. Available in PDF, EPUB and Kindle. Book excerpt: This book deals with the theoretical and computational simulation of monoperiodic nanostructures for different classes of inorganic substances. These simulations are related to their synthesis and experimental studies. A theoretical formalism is developed to describe 1D nanostructures with symmetric shapes and morphologies. Three types of models are considered for this aim: (i) nanotubes (rolled from 2D nanolayers and described within the formalism of line symmetry groups); (ii) nanoribbons (obtained from 2D nanolayers by their cutting along the chosen direction of translation); (iii) nanowires (obtained from 3D lattice by its sectioning along the crystalline planes parallel to the chosen direction of translation). Quantum chemistry ab-initio methods applied for LCAO calculations on electronic and vibrational properties of 1D nanostructures are thoroughly described. Understanding of theoretical aspects presented here enlarges the possibilities for synthesis of monoperiodic nanostructures with predictable morphology and better interpretation of their properties.
Author : Kenny B. Lipkowitz
Publisher : John Wiley & Sons
ISBN 13 : 0471458813
Total Pages : 431 pages
Book Rating : 4.4/5 (714 download)
Download or read book Reviews in Computational Chemistry, Volume 17 written by Kenny B. Lipkowitz and published by John Wiley & Sons. This book was released on 2003-05-08 with total page 431 pages. Available in PDF, EPUB and Kindle. Book excerpt: Computational chemistry is increasingly used in most areas of molecular science including organic, inorganic, medicinal, biological, physical, and analytical chemistry. Researchers in these fields who do molecular modelling need to understand and stay current with recent developments. This volume, like those prior to it, features chapters by experts in various fields of computational chemistry. Two chapters focus on molecular docking, one of which relates to drug discovery and cheminformatics and the other to proteomics. In addition, this volume contains tutorials on spin-orbit coupling and cellular automata modeling, as well as an extensive bibliography of computational chemistry books. 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
Author : Chérif F. Matta
Publisher : John Wiley & Sons
ISBN 13 : 3527307486
Total Pages : 567 pages
Book Rating : 4.5/5 (273 download)
Download or read book The Quantum Theory of Atoms in Molecules written by Chérif F. Matta and published by John Wiley & Sons. This book was released on 2007-04-09 with total page 567 pages. Available in PDF, EPUB and Kindle. Book excerpt: This book distills the knowledge gained from research into atoms in molecules over the last 10 years into a unique, handy reference. Throughout, the authors address a wide audience, such that this volume may equally be used as a textbook without compromising its research-oriented character. Clearly structured, the text begins with advances in theory before moving on to theoretical studies of chemical bonding and reactivity. There follow separate sections on solid state and surfaces as well as experimental electron densities, before finishing with applications in biological sciences and drug-design. The result is a must-have for physicochemists, chemists, physicists, spectroscopists and materials scientists.
Author : R. Carbo-Dorca
Publisher : Springer Science & Business Media
ISBN 13 : 3642572731
Total Pages : 138 pages
Book Rating : 4.6/5 (425 download)
Download or read book Molecular Quantum Similarity in QSAR and Drug Design written by R. Carbo-Dorca and published by Springer Science & Business Media. This book was released on 2012-12-06 with total page 138 pages. Available in PDF, EPUB and Kindle. Book excerpt: The authors introduce the concept of Molecular Quantum Similarity, developed in their laboratory, in a didactic form. The basis of the concept combines quantum theoretical calculations with molecular structure and properties even for large molecules. They give definitions and procedures to compute similarities molecules and provide graphical tools for visualization of sets of molecules as n-dimensional point charts.
Author : Alexander F. Sax
Publisher : Springer Science & Business Media
ISBN 13 : 3642468799
Total Pages : 242 pages
Book Rating : 4.6/5 (424 download)
Download or read book Potential Energy Surfaces written by Alexander F. Sax and published by Springer Science & Business Media. This book was released on 2012-12-06 with total page 242 pages. Available in PDF, EPUB and Kindle. Book excerpt: Potential Energy Surfaces is a collection of lectures given at the 1996 Mariapfarr Workshop in Theoretical Chemistry, organized by Alexander F. Sax. The Mariapfarr Workshops' aim is to discuss in-depth topics in Theoretical Chemistry. The target group of these workshops is graduate students and postdocs.
Author : A.J. Coleman
Publisher : Springer Science & Business Media
ISBN 13 : 9783540671480
Total Pages : 300 pages
Book Rating : 4.6/5 (714 download)
Download or read book Reduced Density Matrices written by A.J. Coleman and published by Springer Science & Business Media. This book was released on 2000-04-14 with total page 300 pages. Available in PDF, EPUB and Kindle. Book excerpt: The authors demonstrate that the essential information about order in, and energy levels of physical systems is encapsulated in the second order reduced density matrix. They have discovered an algorithm to obtain a reasonable accurate expression for the 2-matrix of an N-particle state to make nearly all properties of matter which are of interest to chemists and physicists accessible.
Author : Eugene Kotomin
Publisher : IOS Press
ISBN 13 : 9781586033354
Total Pages : 450 pages
Book Rating : 4.0/5 (333 download)
Download or read book Computational Materials Science written by Eugene Kotomin and published by IOS Press. This book was released on 2003 with total page 450 pages. Available in PDF, EPUB and Kindle. Book excerpt:
Author : Andrzej Wieckowski
Publisher : Routledge
ISBN 13 : 1351437569
Total Pages : 1008 pages
Book Rating : 4.3/5 (514 download)
Download or read book Interfacial Electrochemistry written by Andrzej Wieckowski and published by Routledge. This book was released on 2017-11-22 with total page 1008 pages. Available in PDF, EPUB and Kindle. Book excerpt: This text probes topics and reviews progress in interfacial electrochemistry. It supplies chapter abstracts to give readers a concise overview of individual subjects and there are more than 1500 drawings, photographs, micrographs, tables and equations. The 118 contributors are international scholars who present theory, experimentation and applications.
Author : Erkki Brändas
Publisher : Springer Science & Business Media
ISBN 13 : 9781402012914
Total Pages : 744 pages
Book Rating : 4.0/5 (129 download)
Download or read book Fundamental World of Quantum Chemistry written by Erkki Brändas and published by Springer Science & Business Media. This book was released on 2003 with total page 744 pages. Available in PDF, EPUB and Kindle. Book excerpt: Per-Olov Löwdin's stature has been a symbol of the world of quantum theory during the past five decades, through his basic contributions to the development of the conceptual framework of Quantum Chemistry and introduction of the fundamental concepts; through a staggering number of regular summer schools, winter institutes, innumerable lectures at Uppsala, Gainesville and elsewhere, and Sanibel Symposia; by founding the International Journal of Quantum Chemistry and Advances in Quantum Chemistry; and through his vision of the possible and his optimism for the future, which has inspired generations of physicists, chemists, mathematicians, and biologists to devote their lives to molecular electronic theory and dynamics, solid state, and quantum biology. Fundamental World of Quantum Chemistry: Volumes I, II and III form a collection of papers dedicated to the memory of Per-Olov Löwdin. These volumes are of interest to a broad audience of quantum, theoretical, physical, biological, and computational chemists; atomic, molecular, and condensed matter physicists; biophysicists; mathematicians working in many-body theory; and historians and philosophers of natural science.
Author : R.J. Allan
Publisher : Springer Science & Business Media
ISBN 13 : 146154873X
Total Pages : 567 pages
Book Rating : 4.4/5 (615 download)
Download or read book High-Performance Computing written by R.J. Allan and published by Springer Science & Business Media. This book was released on 2012-12-06 with total page 567 pages. Available in PDF, EPUB and Kindle. Book excerpt: Over the past decade high performance computing has demonstrated the ability to model and predict accurately a wide range of physical properties and phenomena. Many of these have had an important impact in contributing to wealth creation and improving the quality of life through the development of new products and processes with greater efficacy, efficiency or reduced harmful side effects, and in contributing to our ability to understand and describe the world around us. Following a survey ofthe U.K.'s urgent need for a supercomputingfacility for aca demic research (see next chapter), a 256-processor T3D system from Cray Research Inc. went into operation at the University of Edinburgh in the summer of 1994. The High Performance Computing Initiative, HPCI, was established in November 1994 to support and ensure the efficient and effective exploitation of the T3D (and future gen erations of HPC systems) by a number of consortia working in the "frontier" areas of computational research. The Cray T3D, now comprising 512 processors and total of 32 CB memory, represented a very significant increase in computing power, allowing simulations to move forward on a number offronts. The three-fold aims of the HPCI may be summarised as follows; (1) to seek and maintain a world class position incomputational scienceand engineering, (2) to support and promote exploitation of HPC in industry, commerce and business, and (3) to support education and training in HPC and its application.
