Hartree-Fock Ab Initio Treatment of Crystalline Systems
Author : C. Pisani
Publisher : Springer
Page : 212 pages
File Size : 22,82 MB
Release : 1988
Category : Science
ISBN :
Author : C. Pisani
Publisher : Springer
Page : 212 pages
File Size : 22,82 MB
Release : 1988
Category : Science
ISBN :
Author : Cesare Pisani
Publisher : Springer Science & Business Media
Page : 202 pages
File Size : 25,36 MB
Release : 2012-12-06
Category : Science
ISBN : 3642933858
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 :
Page : 204 pages
File Size : 26,12 MB
Release : 1988-06-08
Category :
ISBN : 9783642933868
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
Page : 331 pages
File Size : 28,14 MB
Release : 2012-12-06
Category : Science
ISBN : 3642614787
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 : Giuseppe Grosso
Publisher : Academic Press
Page : 873 pages
File Size : 26,37 MB
Release : 2013-10-17
Category : Science
ISBN : 0123850312
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
Page : 347 pages
File Size : 48,28 MB
Release : 2013-06-29
Category : Science
ISBN : 1489917152
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
Page : 678 pages
File Size : 14,41 MB
Release : 2015-01-23
Category : Science
ISBN : 3662445816
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
Page : 431 pages
File Size : 32,36 MB
Release : 2003-05-08
Category : Science
ISBN : 0471458813
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
Page : 567 pages
File Size : 36,39 MB
Release : 2007-04-09
Category : Science
ISBN : 3527307486
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
Page : 138 pages
File Size : 26,35 MB
Release : 2012-12-06
Category : Science
ISBN : 3642572731
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.