Electronic Structure And Hyperfine Properties Of Molecules And Solids By Cluster Methods
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Electronic Structure And Hyperfine Properties Of Molecules And Solids By Cluster Methods
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Author : Diana Guenzburger
language : en
Publisher:
Release Date : 1996
Electronic Structure And Hyperfine Properties Of Molecules And Solids By Cluster Methods written by Diana Guenzburger and has been published by this book supported file pdf, txt, epub, kindle and other format this book has been release on 1996 with Density functionals categories.
Electronic Properties Of Solids Using Cluster Methods
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Author : T.A. Kaplan
language : en
Publisher: Springer
Release Date : 1995-11-30
Electronic Properties Of Solids Using Cluster Methods written by T.A. Kaplan and has been published by Springer this book supported file pdf, txt, epub, kindle and other format this book has been release on 1995-11-30 with Science categories.
Proceedings of a Summer School at Michigan State University held in East Lansing, Michigan, July 17-19, 1994
Density Functional Theory Of Molecules Clusters And Solids
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Author : D.E. Ellis
language : en
Publisher: Springer Science & Business Media
Release Date : 2012-12-06
Density Functional Theory Of Molecules Clusters And Solids written by D.E. Ellis and has been published by Springer Science & Business Media this book supported file pdf, txt, epub, kindle and other format this book has been release on 2012-12-06 with Science categories.
Rapid advances are taking place in the application of density functional theory (DFT) to describe complex electronic structures, to accurately treat large systems and to predict physical and chemical properties. Both theoretical content and computational methodology are developing at a pace which offers researchers new opportunities in areas such as quantum chemistry, cluster science, and solid state physics. This volume contains ten contributions by leading scientists in the field and provides an authoritative overview of the most important developments. The book focuses on the following themes: determining adequate approximations for the many-body problem of electronic correlations; how to transform these approximations into computational algorithms; applications to discover and predict properties of electronic systems; and developing the theory. For researchers in surface chemistry, catalysis, ceramics and inorganic chemistry.
Computational Chemistry And Chemical Engineering Proceedings Of The Third Unam Cray Supercomputing Confrence
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Author : Gerardo Cisneros
language : en
Publisher: World Scientific
Release Date : 1997-10-31
Computational Chemistry And Chemical Engineering Proceedings Of The Third Unam Cray Supercomputing Confrence written by Gerardo Cisneros and has been published by World Scientific this book supported file pdf, txt, epub, kindle and other format this book has been release on 1997-10-31 with categories.
This book provides a wide-ranging and up-to-date description of state-of-the-art computational methodologies in chemistry and chemical engineering. It displays a representative mix of topics on the computation and modeling of chemical systems of all sizes, from the very small (atomic) to the very large (industrial). The book constitutes an excellent overview for graduate students as well as a critical update for researchers.
Electronic Properties Of Solids Using Cluster Methods
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Author : T.A. Kaplan
language : en
Publisher: Springer Science & Business Media
Release Date : 2006-04-11
Electronic Properties Of Solids Using Cluster Methods written by T.A. Kaplan and has been published by Springer Science & Business Media this book supported file pdf, txt, epub, kindle and other format this book has been release on 2006-04-11 with Science categories.
Proceedings of a Summer School at Michigan State University held in East Lansing, Michigan, July 17-19, 1994
Advanced Theories And Computational Approaches To The Electronic Structure Of Molecules
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Author : C.E. Dykstra
language : en
Publisher: Springer Science & Business Media
Release Date : 2012-12-06
Advanced Theories And Computational Approaches To The Electronic Structure Of Molecules written by C.E. Dykstra and has been published by Springer Science & Business Media this book supported file pdf, txt, epub, kindle and other format this book has been release on 2012-12-06 with Science categories.
That there have been remarkable advances in the field of molecular electronic structure during the last decade is clear not only to those working in the field but also to anyone else who has used quantum chemical results to guide their own investiga tions. The progress in calculating the electronic structures of molecules has occurred through the truly ingenious theoretical and methodological developments that have made computationally tractable the underlying physics of electron distributions around a collection of nuclei. At the same time there has been consider able benefit from the great advances in computer technology. The growing sophistication, declining costs and increasing accessibi lity of computers have let theorists apply their methods to prob lems in virtually all areas of molecular science. Consequently, each year witnesses calculations on larger molecules than in the year before and calculations with greater accuracy and more com plete information on molecular properties. We can surely anticipate continued methodological develop ments of real consequence, and we can also see that the advance in computational capability is not about to slow down. The recent introduction of array processors, mUltiple processors and vector machines has yielded a tremendous acceleration of many types of computation, including operations typically performed in quantum chemical studies. Utilizing such new computing power to the ut most has required some new ideas and some reformulations of existing methods.
Local Order In Condensed Matter Physics
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Author : S. D. Mahanti
language : en
Publisher: Nova Publishers
Release Date : 1995
Local Order In Condensed Matter Physics written by S. D. Mahanti and has been published by Nova Publishers this book supported file pdf, txt, epub, kindle and other format this book has been release on 1995 with Medical categories.
Many of the observed electronic properties of condensed matter systems such as clusters of atoms, solids with long or short range order (amorphous and liquid metals) are governed by the local atomic arrangements around the probe site. The topics in this important volume include: Molecules and clusters; Point defects and defect complexes in solids; Hydrogen and positive muons in metals and semiconductors; Disordered solids and liquid metals; Diffusion and clustering in bulk, on surfaces; and other restricted geometry; High temperature superconductors including C60 assembled materials.
Electronic Structure And The Properties Of Solids
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Author : Walter A. Harrison
language : en
Publisher: Courier Corporation
Release Date : 2012-03-08
Electronic Structure And The Properties Of Solids written by Walter A. Harrison and has been published by Courier Corporation this book supported file pdf, txt, epub, kindle and other format this book has been release on 2012-03-08 with Science categories.
This text offers basic understanding of the electronic structure of covalent and ionic solids, simple metals, transition metals and their compounds; also explains how to calculate dielectric, conducting, bonding properties.
Electronic States Of Molecules And Atom Clusters
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Author : G. Del Re
language : en
Publisher: Springer Science & Business Media
Release Date : 2012-12-06
Electronic States Of Molecules And Atom Clusters written by G. Del Re and has been published by Springer Science & Business Media this book supported file pdf, txt, epub, kindle and other format this book has been release on 2012-12-06 with Science categories.
Molecular Electronic Structure Theory
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Author : Trygve Helgaker
language : en
Publisher: John Wiley & Sons
Release Date : 2014-08-11
Molecular Electronic Structure Theory written by Trygve Helgaker and has been published by John Wiley & Sons this book supported file pdf, txt, epub, kindle and other format this book has been release on 2014-08-11 with Science categories.
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.