Hartree Fock Ab Initio Treatment Of Crystalline Systems PDF Download
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| Author | : Cesare Pisani |
| Publisher | : Springer Science & Business Media |
| Total Pages | : 202 |
| Release | : 2012-12-06 |
| Genre | : Science |
| ISBN | : 3642933858 |
Download Hartree-Fock Ab Initio Treatment of Crystalline Systems Book in PDF, ePub and Kindle
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 | : Springer Science & Business Media |
| Total Pages | : 331 |
| Release | : 2012-12-06 |
| Genre | : Science |
| ISBN | : 3642614787 |
Download Quantum-Mechanical Ab-initio Calculation of the Properties of Crystalline Materials Book in PDF, ePub and Kindle
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 |
| Total Pages | : 1408 |
| Release | : 2023-02-02 |
| Genre | : Technology & Engineering |
| ISBN | : 3031182863 |
Download Semiconductor Physics Book in PDF, ePub and Kindle
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 |
| Total Pages | : 873 |
| Release | : 2013-10-17 |
| Genre | : Science |
| ISBN | : 0123850312 |
Download Solid State Physics Book in PDF, ePub and Kindle
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 |
| Total Pages | : 347 |
| Release | : 2013-06-29 |
| Genre | : Science |
| ISBN | : 1489917152 |
Download Electroactive Polymer Electrochemistry Book in PDF, ePub and Kindle
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 Nature |
| Total Pages | : 865 |
| Release | : 2020-06-10 |
| Genre | : Science |
| ISBN | : 3030429946 |
Download Theoretical Modeling of Inorganic Nanostructures Book in PDF, ePub and Kindle
This book summarizes the state of the art in the theoretical modeling of inorganic nanostructures. Extending the first edition, published in 2015, it presents applications to new nanostructured materials and theoretical explanations of recently discovered optical and thermodynamic properties of known nanomaterials. It discusses the developments in theoretical modeling of nanostructures, describing fundamental approaches such as symmetry analysis and applied calculation methods. The book also examines the theoretical aspects of many thermodynamic and the optical properties of nanostructures. The new edition includes additional descriptions of the theoretical modeling of nanostructures in novel materials such as the V2O5 binary oxide, ZnS, CdS, MoSSe and SnS2.
| Author | : Kenny B. Lipkowitz |
| Publisher | : John Wiley & Sons |
| Total Pages | : 431 |
| Release | : 2003-05-08 |
| Genre | : Science |
| ISBN | : 0471458813 |
Download Reviews in Computational Chemistry, Volume 17 Book in PDF, ePub and Kindle
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 |
| Total Pages | : 567 |
| Release | : 2007-04-09 |
| Genre | : Science |
| ISBN | : 3527307486 |
Download The Quantum Theory of Atoms in Molecules Book in PDF, ePub and Kindle
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 |
| Total Pages | : 138 |
| Release | : 2012-12-06 |
| Genre | : Science |
| ISBN | : 3642572731 |
Download Molecular Quantum Similarity in QSAR and Drug Design Book in PDF, ePub and Kindle
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 |
| Total Pages | : 242 |
| Release | : 2012-12-06 |
| Genre | : Science |
| ISBN | : 3642468799 |
Download Potential Energy Surfaces Book in PDF, ePub and Kindle
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.
