Download or read book Separation of the Exchange correlation Potential Into Exchange Plus Correlation written by Claudia Filippi and published by . This book was released on 1996 with total page 18 pages. Available in PDF, EPUB and Kindle. Book excerpt:
Download or read book Towards a Better Exchange correlation Functional written by Claudia Filippi and published by . This book was released on 1996 with total page 312 pages. Available in PDF, EPUB and Kindle. Book excerpt:
Download or read book Recent Developments and Applications of Modern Density Functional Theory written by Jorge M. Seminario and published by Elsevier. This book was released on 1996-11-18 with total page 863 pages. Available in PDF, EPUB and Kindle. Book excerpt: The present status of Density Functional Theory (DFT), which has evolved as the main technique for the study of matter at the atomistic level, is described in this volume. Knowing the behavior of atoms and molecules provides a sure avenue for the design of new materials with specific features and properties in many areas of science and technology. A technique based on purely first principles allowing large savings in time and money greatly benefits the specialist or designer of new materials. The range of areas where DFT is applied has expanded and continues to do so. Any area where a molecular system is the center of attention can be studied using DFT.The scope of the 22 chapters in this book amply testifies to this.
Download or read book Approaches to the Exchange correlation Problem in Density functional Theory written by Patrick Jemmer and published by . This book was released on 1996 with total page pages. Available in PDF, EPUB and Kindle. Book excerpt:
Download or read book Quantum Theory of the Electron Liquid written by Gabriele Giuliani and published by Cambridge University Press. This book was released on 2008-06-19 with total page 779 pages. Available in PDF, EPUB and Kindle. Book excerpt: Modern electronic devices and novel materials often derive their extraordinary properties from the intriguing, complex behavior of large numbers of electrons forming what is known as an electron liquid. This book provides an in-depth introduction to the physics of the interacting electron liquid in a broad variety of systems, including metals, semiconductors, artificial nano-structures, atoms and molecules. One, two and three dimensional systems are treated separately and in parallel. Different phases of the electron liquid, from the Landau Fermi liquid to the Wigner crystal, from the Luttinger liquid to the quantum Hall liquid are extensively discussed. Both static and time-dependent density functional theory are presented in detail. Although the emphasis is on the development of the basic physical ideas and on a critical discussion of the most useful approximations, the formal derivation of the results is highly detailed and based on the simplest, most direct methods.
Download or read book Advances in Quantum Chemistry written by and published by Academic Press. This book was released on 1990-10-25 with total page 420 pages. Available in PDF, EPUB and Kindle. Book excerpt: Advances in Quantum Chemistry
Download or read book Generalized Gradient Approximations to Density Functional Theory written by Claudia Filippi and published by . This book was released on 1996 with total page 42 pages. Available in PDF, EPUB and Kindle. Book excerpt:
Download or read book Theoretical Chemistry written by C Thomson and published by Royal Society of Chemistry. This book was released on 2007-10-31 with total page 192 pages. Available in PDF, EPUB and Kindle. Book excerpt: Specialist Periodical Reports provide systematic and detailed review coverage of progress in the major areas of chemical research. Written by experts in their specialist fields the series creates a unique service for the active research chemist, supplying regular critical in-depth accounts of progress in particular areas of chemistry. For over 90 years The Royal Society of Chemistry and its predecessor, the Chemical Society, have been publishing reports charting developments in chemistry, which originally took the form of Annual Reports. However, by 1967 the whole spectrum of chemistry could no longer be contained within one volume and the series Specialist Periodical Reports was born. The Annual Reports themselves still existed but were divided into two, and subsequently three, volumes covering Inorganic, Organic and Physical Chemistry. For more general coverage of the highlights in chemistry they remain a 'must'. Since that time the SPR series has altered according to the fluctuating degree of activity in various fields of chemistry. Some titles have remained unchanged, while others have altered their emphasis along with their titles; some have been combined under a new name whereas others have had to be discontinued. The current list of Specialist Periodical Reports can be seen on the inside flap of this volume.
Download or read book Applied Quantum Chemistry written by Vedene H. Smith Jr. and published by Springer Science & Business Media. This book was released on 2012-12-06 with total page 440 pages. Available in PDF, EPUB and Kindle. Book excerpt: This volume constitutes the proceedings of the Nobel Laureate Symposium on Applied Quantum Chemistry held during the International Chemical Congress of Pacific Basin Societies, 16-21 December 1984, in Honolulu, Hawaii. The Symposium was held in honour of the five Nobel Laureates who have contributed so extensively to the development of Applied Quantum Chemistry. K. Fukui, G. Herzberg, R. Hoffmann, W.N. Lipscomb and R.S. Mulliken. Professors Fukui, Hoffmann and Lipscomb attended and presented plenary lectures to the Symposium. Their lectures and the other invited papers and invited poster presentations brought into focus the current state of Applied Quantum Chemistry and showed the importance of the interaction between quantum theory and experiment. We are indebted to the Subdivision of Theoretical Chemistry and the Division of Physical Chemistry of the American Chemical Society, the Division of Physical Chemistry of the Chemical Institute of Canada, Energy Conversion Devices, Inc., the IBM Corporation, and the Congress for their financial support which helped to make the Symposium possible. We would like to thank Dr. Philip Payne for making some of the local arrangements, and Mrs. Betty McIntosh for her assistance in arranging the Symposium and in the preparation of these proceedings for publication.
Download or read book Symmetry And Structural Properties Of Condensed Matter Proceedings Of The Sixth s International School Of Theoretical Physics written by Tadeusz Lulek and published by World Scientific. This book was released on 2001-05-31 with total page 492 pages. Available in PDF, EPUB and Kindle. Book excerpt: This volume continues the series of proceedings of summer schools on theoretical physics related to various aspects of the structure of condensed matter, and to appropriate mathematical methods for an adequate description. Three main topics are covered: (i) symmetric and unitary groups versus electron correlations in multicentre systems; (ii) conformal symmetries, the Bethe ansatz and quantum groups; (iii) paradoxes of statistics, space-time, and time quantum mechanics. Problems considered in previous schools are merged with some new developments, like statistics with continuous Young diagrams, the existence and structure of energy bands in solids with fullerenes, membranes and some coverings of graphite sheets, or vortex condensates with quantum counterparts of Maxwell lows.
Download or read book Theoretical Modeling of Organohalide Perovskites for Photovoltaic Applications written by Giacomo Giorgi and published by CRC Press. This book was released on 2017-07-12 with total page 229 pages. Available in PDF, EPUB and Kindle. Book excerpt: Perovskites are a class of recently discovered crystals with a multitude of innovative applications. In particular, a lead role is played by organic-inorganic halide perovskites (OIHPs) in solar devices. In 2013 Science and Nature selected perovskite solar cells as one of the biggest scientific breakthroughs of that year. This book provides the first comprehensive account of theoretical aspects of perovskite solar cells, starting at an introductory level but covering the latest cutting-edge research. Theoretical Modeling of Organohalide Perovskites for Photovoltaic Applications aims to provide a theoretical standpoint on OIHPs and on their photovoltaic applications, with particular focus on the issues that are still limiting their usage in solar cells. This book explores the role that organic cations and defects play in the material properties of OIHPs and their effects on the final device, in addition to discussing the electric properties of OIHPs; the environmentally friendly alternatives to the use of lead in their structural and electronic properties; theoretical screening for OIHP-related material for solar-to-energy conversion; and the nature and the behavior of quasiparticles in OIHPs.
Download or read book Inelastic Light Scattering of Semiconductor Nanostructures written by Christian Schüller and published by Springer Science & Business Media. This book was released on 2006-09-14 with total page 183 pages. Available in PDF, EPUB and Kindle. Book excerpt: The field of semiconductor nanostructures is of enormous and still-growing research interest. On one hand, they are already realized in mass products such as high-electron-mobility field-effect transistors and quantum-well lasers. On the other hand, they allow, in specially tailored systems, the investigation of fundamental properties such as many-particle interactions of electrons in reduced dimensions. This book bridges the gap between general semiconductor textbooks and research articles.
Download or read book Theoretical Chemistry for Advanced Nanomaterials written by Taku Onishi and published by Springer Nature. This book was released on 2020-02-03 with total page 547 pages. Available in PDF, EPUB and Kindle. Book excerpt: This book collects recent topics of theoretical chemistry for advanced nanomaterials from the points of view of both computational and experimental chemistry. It is written for computational and experimental chemists, including undergraduate students, who are working with advanced nanomaterials, where collaboration and interplay between computation and experiment are essential. After the general introduction of nanomaterials, several computational approaches are explained in Part II. Each chapter presents not only calculation methods but also concrete calculation results for advanced nanomaterials. Hydride ion conducting nanomaterials, high-k dielectric nanomaterials, and organic electronics are focused on. In Part III, the interplay between computational and experimental approaches is explained. The chapters show calculation results, combined with corresponding experimental data. Dimensionality of nanomaterials, electronic structure of oligomers and nanorods, carbon nanomaterials, and the electronic structure of a nanosized sandwich cluster is looked at carefully. In Part IV, functionality analysis is explained from the point of view of the experimental approach. The emphasis is on the mechanism of photoluminescence and hydrogen generation using silicon nanopowder, the superionic conducting mechanism of glass ceramics, nanoclusters formation on the surface of metal oxides, and the magnetic property of an organic one-dimensional nanochannel. Finally, forthcoming theoretical methods for excited states and quantum dynamics are introduced in Part V.
Download or read book Ideas of Quantum Chemistry written by Lucjan Piela and published by Elsevier. This book was released on 2020-01-11 with total page 688 pages. Available in PDF, EPUB and Kindle. Book excerpt: Ideas of Quantum Chemistry, Volume Two: Interactions highlights the motions and systems in quantum chemistry and the models and tools used to assess them, thus giving detailed insights into the behaviors underlying quantum chemistry. Using an innovative structure to show the logical relationships between different topics, systems and methods, it answers questions and emphasizes knowledge using practical examples. Beginning with a review of the orbital model of electronic motion in periodic systems, the book goes on to explore the correlation of electronic motions, density functional theory (DFT), electric and magnetic fields, intermolecular interactions, chemical reactions and information processing. This third release has been updated and revised to cover the latest developments in the field. It can be used on its own as a guide to key interactions and tools or in combination with Volume Two to give a complete overview of the field. Features a practical range of quantum chemical problems throughout to support further understanding of interactions Uses informal language and unique structure to make complex topics accessible Includes new sections on Electronic Currents, Electron Autocorrelation and Spintronics
Download or read book Time Dependent Density Functional Theory written by Miguel A.L. Marques and published by Springer Science & Business Media. This book was released on 2006-08-14 with total page 604 pages. Available in PDF, EPUB and Kindle. Book excerpt: Time-dependent density functional theory (TDDFT) is based on a set of ideas and theorems quite distinct from those governing ground-state DFT, but emphasizing similar techniques. Today, the use of TDDFT is rapidly growing in many areas of physics, chemistry and materials sciences where direct solution of the Schrödinger equation is too demanding. This is the first comprehensive, textbook-style introduction to the relevant basics and techniques.
Download or read book Microclusters written by Satoru Sugano and published by Springer Science & Business Media. This book was released on 2013-03-12 with total page 299 pages. Available in PDF, EPUB and Kindle. Book excerpt: This volume contains the proceedings of the first in a series of biennial NEC Symposia on Fundamental Approaches to New Material Phases sponsored by the NEC Corporation, Tokyo, Japan. The symposium was held Octo ber 20-22, 1986, at Hakone Kanko Hotel in Hakone near Mt. Fuji, and on October 23 at NEC Laboratories in Kawasaki, Japan. About 40 partic ipants stayed together at the symposium sites during this period. They enjoyed intense and wide-ranging discussions in a conference room facing Mt. Fuji and the beautiful lake Ashinoko extending from the foot of the slope in the old crater. The title of the volume, Microclusters, means microscopic aggregates consisting of a few tens through a few hundreds of atoms. Microclusters, which are too big to be described as inorganic molecules but too small to have translational symmetry, are expected to show exotic properties which can be found in neither molecules nor solids. In the past few years the research field of microclusters has shown rapid and epoch-making de velopment. This is partly due to rapid development of the experimental techniques which have enabled the production of relatively dense, non interacting microclusters of various sizes in the form of cluster beams, thus allowing measurement of the properties of a free microcluster of a given size.
Download or read book Computer Simulation Studies in Condensed Matter Physics XIII written by D.P. Landau and published by Springer Science & Business Media. This book was released on 2012-12-06 with total page 238 pages. Available in PDF, EPUB and Kindle. Book excerpt: Almost fifteen years ago, because of the phenomenal growth in the power of computer simulations, The University of Georgia formed the first institu tional unit devoted to the use of simulations in research and teaching: The Center for Simulational Physics. As the international simulations community expanded further, we sensed a need for a meeting place for both experi enced simulators and neophytes to discuss new techniques and recent results in an environment which promoted extended discussion. As a consequence, the Center for Simulational Physics established an annual workshop on Re cent Developments in Computer Simulation Studies in Condensed Matter Physics. This year's workshop was the thirteenth in this series, and the con tinued interest shown by the scientific community demonstrates quite clearly the useful purpose that these meetings have served. The latest workshop was held at The University of Georgia, February 21-25, 2000, and these proceed ings provide a "status report" on a number of important topics. This volume is published with the goal of timely dissemination of the material to a wider audience. We wish to offer a special thanks to the IBM Corporation for its generous support of this year's workshop. We also acknowledge the Donors of the Petroleum Research Fund, administered by the American Chemical Society, and the National Science Foundation for partial support. This volume contains both invited papers and contributed presentations on problems in both classical and quantum condensed matter physics.
