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Strong Coulomb Correlations in Electronic Structure Calculations

2000-05-30 Science
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Release : 2000-05-30
Genre : Science
Kind : eBook
Book Rating : 319/5 ( reviews)

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Book Synopsis Strong Coulomb Correlations in Electronic Structure Calculations by : Vladimir I Anisimov

Download or read book Strong Coulomb Correlations in Electronic Structure Calculations written by Vladimir I Anisimov. This book was released on 2000-05-30. Available in PDF, EPUB and Kindle. Book excerpt: Materials where electrons show nearly localized rather than itinerant behaviour, such as the high-temperature superconducting copper oxides, or manganate oxides, are attracting interest due to their physical properties and potential applications. For these materials, the interaction between electrons, or electron correlation, plays an important role in describing their electronic strucuture, and the standard methods for the calculation of their electronic spectra based on the local density approximation (LDA) breakdown. This is the first attempt to describe recent approaches that go beyond the concept of the LDA, to successfully describe the electronic structure of narrow-band materials.

Electronic structure calculations: materials with weak and strong correlations

1992 Energy-band theory of solids
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Release : 1992
Genre : Energy-band theory of solids
Kind : eBook
Book Rating : 438/5 ( reviews)

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Book Synopsis Electronic structure calculations: materials with weak and strong correlations by : Krister Karlsson

Download or read book Electronic structure calculations: materials with weak and strong correlations written by Krister Karlsson. This book was released on 1992. Available in PDF, EPUB and Kindle. Book excerpt:

Quantum Mechanical Electronic Structure Calculations with Chemical Accuracy

2012-12-06 Science
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Release : 2012-12-06
Genre : Science
Kind : eBook
Book Rating : 930/5 ( reviews)

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Book Synopsis Quantum Mechanical Electronic Structure Calculations with Chemical Accuracy by : S. Langhoff

Download or read book Quantum Mechanical Electronic Structure Calculations with Chemical Accuracy written by S. Langhoff. This book was released on 2012-12-06. Available in PDF, EPUB and Kindle. Book excerpt: The principal focus of this volume is to illustrate the level of accuracy currently achievable by ab initio quantum chemical calculations. While new developments in theory are discussed to some extent, the major emphasis is on a comparison of calculated properties with experiment. This focus is similar to the one taken in a book, Comparison of Ab Initio Quantum Chemistry with Experiment for Small Molecules, edited by Rodney Bartlett (Reidel, 1984). However, the phenomenal improvement in both theoretical methods and computer architecture have made it possible to obtain accurate results for rather large molecular systems. This is perhaps best illustrated in this volume by the chapter entitled `Spectroscopy of Large Organic Molecules' by Bjorn Roos and coworkers. For example, the electronic spectra of the nucleic acid base monomer structures shown on the front cover have been obtained using a fully correlated ab initio study. For researchers, teachers and students in chemistry and physics.

Electronic Structure Calculations for Solids and Molecules

2006-06-29 Science
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Release : 2006-06-29
Genre : Science
Kind : eBook
Book Rating : 483/5 ( reviews)

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Book Synopsis Electronic Structure Calculations for Solids and Molecules by : Jorge Kohanoff

Download or read book Electronic Structure Calculations for Solids and Molecules written by Jorge Kohanoff. This book was released on 2006-06-29. Available in PDF, EPUB and Kindle. Book excerpt: Electronic structure problems are studied in condensed matter physics and theoretical chemistry to provide important insights into the properties of matter. This 2006 graduate textbook describes the main theoretical approaches and computational techniques, from the simplest approximations to the most sophisticated methods. It starts with a detailed description of the various theoretical approaches to calculating the electronic structure of solids and molecules, including density-functional theory and chemical methods based on Hartree-Fock theory. The basic approximations are thoroughly discussed, and an in-depth overview of recent advances and alternative approaches in DFT is given. The second part discusses the different practical methods used to solve the electronic structure problem computationally, for both DFT and Hartree-Fock approaches. Adopting a unique and open approach, this textbook is aimed at graduate students in physics and chemistry, and is intended to improve communication between these communities. It also serves as a reference for researchers entering the field.

Proceedings of MEST 2012: Electronic Structure Methods with Applications to Experimental Chemistry

2014-01-03 Science
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Release : 2014-01-03
Genre : Science
Kind : eBook
Book Rating : 633/5 ( reviews)

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Book Synopsis Proceedings of MEST 2012: Electronic Structure Methods with Applications to Experimental Chemistry by : Philip E. Hoggan

Download or read book Proceedings of MEST 2012: Electronic Structure Methods with Applications to Experimental Chemistry written by Philip E. Hoggan. This book was released on 2014-01-03. Available in PDF, EPUB and Kindle. Book excerpt: Advances in Quantum Chemistry presents surveys of current topics in this rapidly developing field that has emerged at the cross section of the historically established areas of mathematics, physics, chemistry, and biology. It features detailed reviews written by leading international researchers. This volume focuses on the theory of heavy ion physics in medicine. - Advances in Quantum Chemistry presents surveys of current topics in this rapidly developing field and this volume focuses on the theory of heavy ion physics in medicine

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