The Electronic Structure Of Complex Systems
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The Electronic Structure Of Complex Systems
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Author : P. Phariseau
language : en
Publisher: Springer Science & Business Media
Release Date : 2012-12-06
The Electronic Structure Of Complex Systems written by P. Phariseau 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.
We present here the transcripts of lectures and talks which were delivered at the NATO ADVANCED STUDY INSTITUTE "Electronic Structure of Complex Systems" held at the State University of Ghent, Belgium during the period July 12-23, 1982. The aim of these lectures was to highlight some of the current progress in our understanding of the electronic structure of com plex systems. A massive leap forward is obtained in bandstructure calculations with the advent of linear methods. The bandtheory also profitted tremendously from the recent developments in the density functional theories for the properties of the interacting electron gas in the presence of an external field of ions. The means of per forming fast bandstructure calculations and the confidence in the underlying potential functions have led in the past five years or so to a wealth of investigations into the electronic properties of elemental solids and compounds. The study of the trends of the electronic structure through families of materials provided invalu able insights for the prediction of new materials. The detailed study of the electronic structure of specific solids was not neglected and our present knowledge of d- and f-metals and metal hydrides was reviewed. For those systems we also investi gated the accuracy of the one electron potentials in fine detail and we complemented this with the study of small clusters of atoms where our calculations are amenable to comparison with the frontiers of quantum chemistry calculations.
Lectures On Methods Of Electronic Structure Calculations Proceedings Of The Miniworkshop On Methods Of Electronic Structure Calculations And Working Group On Disordered Alloys
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Author : Ole Krogh Andersen
language : en
Publisher: World Scientific
Release Date : 1995-02-23
Lectures On Methods Of Electronic Structure Calculations Proceedings Of The Miniworkshop On Methods Of Electronic Structure Calculations And Working Group On Disordered Alloys written by Ole Krogh Andersen and has been published by World Scientific this book supported file pdf, txt, epub, kindle and other format this book has been release on 1995-02-23 with Science categories.
Developments in the density functional theory and the methods of electronic structure calculations have made it possible to carry out ab-initio studies of a variety of materials efficiently and at a predictable level. This book covers many of those state-of-the-art developments and their applications to ordered and disordered materials, surfaces and interfaces and clusters, etc.
Electronic Structure Methods For Complex Materials
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Author : Wai-Yim Ching
language : en
Publisher: Oxford University Press
Release Date : 2012-05-17
Electronic Structure Methods For Complex Materials written by Wai-Yim Ching and has been published by Oxford University Press this book supported file pdf, txt, epub, kindle and other format this book has been release on 2012-05-17 with Mathematics categories.
This book details the application of the OLCAO method for calculating the properties of solids from fundamental principles to a wide array of material systems. The method specializes in large and complex models and is able to compute a variety of useful properties including electronic, optical, and spectroscopic properties.
Quantum Modeling Of Complex Molecular Systems
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Author : Jean-Louis Rivail
language : en
Publisher: Springer
Release Date : 2015-10-13
Quantum Modeling Of Complex Molecular Systems written by Jean-Louis Rivail and has been published by Springer this book supported file pdf, txt, epub, kindle and other format this book has been release on 2015-10-13 with Science categories.
This multi-author contributed volume includes methodological advances and original applications to actual chemical or biochemical phenomena which were not possible before the increased sophistication of modern computers. The chapters contain detailed reviews of the developments of various computational techniques, used to study complex molecular systems such as molecular liquids and solutions (particularly aqueous solutions), liquid-gas, solid-gas interphase and biomacromolecular systems. Quantum modeling of complex molecular systems is a useful resource for graduate students and fledgling researchers and is also an excellent companion for research professionals engaged in computational chemistry, material science, nanotechnology, physics, drug design, and molecular biochemistry.
Orbital Approach To The Electronic Structure Of Solids
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Author : Enric Canadell
language : en
Publisher: OUP Oxford
Release Date : 2012-01-12
Orbital Approach To The Electronic Structure Of Solids written by Enric Canadell and has been published by OUP Oxford this book supported file pdf, txt, epub, kindle and other format this book has been release on 2012-01-12 with Science categories.
This book provides an intuitive yet sound understanding of how structure and properties of solids may be related. The natural link is provided by the band theory approach to the electronic structure of solids. The chemically insightful concept of orbital interaction and the essential machinery of band theory are used throughout the book to build links between the crystal and electronic structure of periodic systems. In such a way, it is shown how important tools for understanding properties of solids like the density of states, the Fermi surface etc. can be qualitatively sketched and used to either understand the results of quantitative calculations or to rationalize experimental observations. Extensive use of the orbital interaction approach appears to be a very efficient way of building bridges between physically and chemically based notions to understand the structure and properties of solids.
Surface Properties And Catalysis By Non Metals
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Author : J.P. Bonnelle
language : en
Publisher: Springer Science & Business Media
Release Date : 2012-12-06
Surface Properties And Catalysis By Non Metals written by J.P. Bonnelle 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.
In the field of heterogeneous catalysis. it is convenient to distinguish. in a perfectly unjustified and over··simplified way. bet:leen metal catalysts. 2nd the other catalysts. The fj.J"st are easy to define : they are those in which a reduced metal is the active phase. It is thus easy to circumscribe. by exclusion, the other class namely the "non-metals". We have adopted this definition for the sake of our colleagues working on catalysis by metals, and to avoid a lengthy title like "sm' face pl"operties and catalysts by transi tion metal oxides. sulftdes, carbides, nitriles, etc. Defined in this manner, non-metal catalysts represented, in 1980, 84 wt. % of the industrial heterogeneous catalysts. To be more specific, this proportion corresponds to catalysts which, under the working conditions in the industrial ?lant. contain their catalytically active metallic elements in a non-reduced state. It should however be recalled that most metal catalysts are supported on oxides, which, often, repl'esent over 90% (sometimes 99.4% in the case of the platinum reforming catalysts) of the total weight.
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.
Quantum Efficiency In Complex Systems
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Author : Uli Wu rfel
language : en
Publisher: Academic Press
Release Date : 2011
Quantum Efficiency In Complex Systems written by Uli Wu rfel and has been published by Academic Press this book supported file pdf, txt, epub, kindle and other format this book has been release on 2011 with Quantum theory categories.
Summary: Radiationless transfer of excitation energy is at the hear of many processes in quantum physics, chemistry and nanotechnology. Currently, the standard picture of an incoherent Förster resonant excitation transfer is being challenged by the experimental findings of a long-lived quantum mechanical coherence in biomolecular light harvesting complexes. The role of this in molecular aggregates is addressed in the first part of this volume. Utilizing some of the underlying principles to optimize nano scale devices, the second part addresses systems of colloid quantum dots and polymer based organic solar cells.
Nostradamus 2014 Prediction Modeling And Analysis Of Complex Systems
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Author : Ivan Zelinka
language : en
Publisher: Springer
Release Date : 2014-06-09
Nostradamus 2014 Prediction Modeling And Analysis Of Complex Systems written by Ivan Zelinka and has been published by Springer this book supported file pdf, txt, epub, kindle and other format this book has been release on 2014-06-09 with Technology & Engineering categories.
The prediction of behavior of complex systems, analysis and modeling of its structure is a vitally important problem in engineering, economy and generally in science today. Examples of such systems can be seen in the world around us (including our bodies) and of course in almost every scientific discipline including such “exotic” domains as the earth’s atmosphere, turbulent fluids, economics (exchange rate and stock markets), population growth, physics (control of plasma), information flow in social networks and its dynamics, chemistry and complex networks. To understand such complex dynamics, which often exhibit strange behavior, and to use it in research or industrial applications, it is paramount to create its models. For this purpose there exists a rich spectrum of methods, from classical such as ARMA models or Box Jenkins method to modern ones like evolutionary computation, neural networks, fuzzy logic, geometry, deterministic chaos amongst others. This proceedings book is a collection of accepted papers of the Nostradamus conference that has been held in Ostrava, Czech Republic in June 2014. This book also includes outstanding keynote lectures by distinguished guest speakers: René Lozi (France), Ponnuthurai Nagaratnam Suganthan (Singapore) and Lars Nolle (Germany). The main aim of the conference was to create a periodical possibility for students, academics and researchers to exchange their ideas and novel research methods. This conference establishes a forum for presentation and discussion of recent research trends in the area of applications of various predictive methods.
Extraction Of Quantifiable Information From Complex Systems
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Author : Stephan Dahlke
language : en
Publisher: Springer
Release Date : 2014-11-13
Extraction Of Quantifiable Information From Complex Systems written by Stephan Dahlke and has been published by Springer this book supported file pdf, txt, epub, kindle and other format this book has been release on 2014-11-13 with Mathematics categories.
In April 2007, the Deutsche Forschungsgemeinschaft (DFG) approved the Priority Program 1324 “Mathematical Methods for Extracting Quantifiable Information from Complex Systems.” This volume presents a comprehensive overview of the most important results obtained over the course of the program. Mathematical models of complex systems provide the foundation for further technological developments in science, engineering and computational finance. Motivated by the trend toward steadily increasing computer power, ever more realistic models have been developed in recent years. These models have also become increasingly complex, and their numerical treatment poses serious challenges. Recent developments in mathematics suggest that, in the long run, much more powerful numerical solution strategies could be derived if the interconnections between the different fields of research were systematically exploited at a conceptual level. Accordingly, a deeper understanding of the mathematical foundations as well as the development of new and efficient numerical algorithms were among the main goals of this Priority Program. The treatment of high-dimensional systems is clearly one of the most challenging tasks in applied mathematics today. Since the problem of high-dimensionality appears in many fields of application, the above-mentioned synergy and cross-fertilization effects were expected to make a great impact. To be truly successful, the following issues had to be kept in mind: theoretical research and practical applications had to be developed hand in hand; moreover, it has proven necessary to combine different fields of mathematics, such as numerical analysis and computational stochastics. To keep the whole program sufficiently focused, we concentrated on specific but related fields of application that share common characteristics and as such, they allowed us to use closely related approaches.