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Strong Coulomb Correlations In Electronic Structure Calculations
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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 and published by CRC Press. This book was released on 2000-05-30 with total page 332 pages. 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 rol
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 and published by CRC Press. This book was released on 2000-05-30 with total page 342 pages. 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.
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 and published by Cambridge University Press. This book was released on 2006-06-29 with total page 339 pages. 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.
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 and published by Academic Press. This book was released on 2014-01-03 with total page 336 pages. 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
Book Synopsis Electron Correlations and Materials Properties by : A. Gonis
Download or read book Electron Correlations and Materials Properties written by A. Gonis and published by Springer Science & Business Media. This book was released on 2012-12-06 with total page 545 pages. Available in PDF, EPUB and Kindle. Book excerpt: This volume, the proceedings of a 1998 international workshop, provides experimental evidence of the effects of correlation on the physical, chemical, and mechanical properties of materials, as well as the theoretical/computational methodology that has been developed for their study.
Book Synopsis Many-Body Approach to Electronic Excitations by : Friedhelm Bechstedt
Download or read book Many-Body Approach to Electronic Excitations written by Friedhelm Bechstedt and published by Springer. This book was released on 2014-12-01 with total page 584 pages. Available in PDF, EPUB and Kindle. Book excerpt: The many-body-theoretical basis and applications of theoretical spectroscopy of condensed matter, e.g. crystals, nanosystems, and molecules are unified in one advanced text for readers from graduate students to active researchers in the field. The theory is developed from first principles including fully the electron-electron interaction and spin interactions. It is based on the many-body perturbation theory, a quantum-field-theoretical description, and Green's functions. The important expressions for ground states as well as electronic single-particle and pair excitations are explained. Based on single-particle and two-particle Green's functions, the Dyson and Bethe-Salpeter equations are derived. They are applied to calculate spectral and response functions. Important spectra are those which can be measured using photoemission/inverse photoemission, optical spectroscopy, and electron energy loss/inelastic X-ray spectroscopy. Important approximations are derived and discussed in the light of selected computational and experimental results. Some numerical implementations available in well-known computer codes are critically discussed. The book is divided into four parts: (i) In the first part the many-electron systems are described in the framework of the quantum-field theory. The electron spin and the spin-orbit interaction are taken into account. Sum rules are derived. (ii) The second part is mainly related to the ground state of electronic systems. The total energy is treated within the density functional theory. The most important approximations for exchange and correlation are delighted. (iii) The third part is essentially devoted to the description of charged electronic excitations such as electrons and holes. Central approximations as Hedin's GW and the T-matrix approximation are discussed.(iv) The fourth part is focused on response functions measured in optical and loss spectroscopies and neutral pair or collective excitations.
Book Synopsis Electronic Structure of Strongly Correlated Materials by : Vladimir Anisimov
Download or read book Electronic Structure of Strongly Correlated Materials written by Vladimir Anisimov and published by Springer Science & Business Media. This book was released on 2010-07-23 with total page 291 pages. Available in PDF, EPUB and Kindle. Book excerpt: Electronic structure and physical properties of strongly correlated materials containing elements with partially filled 3d, 4d, 4f and 5f electronic shells is analyzed by Dynamical Mean-Field Theory (DMFT). DMFT is the most universal and effective tool used for the theoretical investigation of electronic states with strong correlation effects. In the present book the basics of the method are given and its application to various material classes is shown. The book is aimed at a broad readership: theoretical physicists and experimentalists studying strongly correlated systems. It also serves as a handbook for students and all those who want to be acquainted with fast developing filed of condensed matter physics.
Book Synopsis Full-Potential Electronic Structure Method by : John M. Wills
Download or read book Full-Potential Electronic Structure Method written by John M. Wills and published by Springer Science & Business Media. This book was released on 2010-12-01 with total page 200 pages. Available in PDF, EPUB and Kindle. Book excerpt: This is a book describing electronic structure theory and application within the framework of a methodology implemented in the computer code RSPt. In 1986, when the code that was to become RSPt was developed enough to be useful, it was one of the ?rst full-potential, all-electron, relativistic implem- tations of DFT (density functional theory). While RSPt was documented p- asitically in many publications describing the results of its application, it was many years before a publication explicitly describing aspects of the method appeared. In the meantime, several excellent all-electron, full-potential me- ods had been developed, published, and become available. So why a book about RSPt now? The code that became RSPt was initially developed as a personal research tool, rather than a collaborative e?ort or as a product. As such it required some knowledge of its inner workings to use, and as it was meant to be m- imally ?exible, the code required experience to be used e?ectively. These - tributes inhibited, but did not prevent, the spread of RSPt as a research tool. While applicable across the periodic table, the method is particularly useful in describing a wide range of materials, including heavier elements and c- pounds, and its ?exibility provides targeted accuracy and a convenient and accurate framework for implementing and assessing the e?ect of new models.
Book Synopsis Electronic Structure of Alloys, Surfaces and Clusters by : Abhijit Mookerjee
Download or read book Electronic Structure of Alloys, Surfaces and Clusters written by Abhijit Mookerjee and published by CRC Press. This book was released on 2002-11-28 with total page 396 pages. Available in PDF, EPUB and Kindle. Book excerpt: Understanding the electronic structure of solids is a basic part of theoretical investigation in physics. Application of investigative techniques requires the solid under investigation to be "periodic." However, this is not always the case. This volume addresses three classes of "non-periodic" solids currently undergoing the most study: alloys, surfaces and clusters. Understanding the electronic structure of these systems is fundamental not only for the basic science, but also constitutes a very important step in various technological aspects, such as tuning their stabilities, chemical and catalytic reactivities and magnetism. Expert practitioners give an up-to-date account of the field with enough detailed background so that even a newcomer can follow the development. The theoretical framework is discussed in addition to the present status of knowledge in the field. Electronic Structure of Alloys, Surfaces and Clusters also includes an extensive bibliography which provides a comprehensive reading list of work on the topic.
Book Synopsis Electronic Structure by : Richard M. Martin
Download or read book Electronic Structure written by Richard M. Martin and published by Cambridge University Press. This book was released on 2004-04-08 with total page 658 pages. Available in PDF, EPUB and Kindle. Book excerpt: An important graduate textbook in condensed matter physics by highly regarded physicist.
Book Synopsis Quantum Chemistry of Solids by : Robert A. Evarestov
Download or read book Quantum Chemistry of Solids written by Robert A. Evarestov and published by Springer Science & Business Media. This book was released on 2013-01-19 with total page 745 pages. Available in PDF, EPUB and Kindle. Book excerpt: Quantum Chemistry of Solids delivers a comprehensive account of the main features and possibilities of LCAO methods for the first principles calculations of electronic structure of periodic systems. The first part describes the basic theory underlying the LCAO methods applied to periodic systems and the use of Hartree-Fock(HF), Density Function theory(DFT) and hybrid Hamiltonians. The translation and site symmetry consideration is included to establish connection between k-space solid –state physics and real-space quantum chemistry. The inclusion of electron correlation effects for periodic systems is considered on the basis of localized crystalline orbitals. The possibilities of LCAO methods for chemical bonding analysis in periodic systems are discussed. The second part deals with the applications of LCAO methods for calculations of bulk crystal properties, including magnetic ordering and crystal structure optimization. In the second edition two new chapters are added in the application part II of the book. Chapter 12 deals with the recent LCAO calculations and illustrates the efficiency of the scalar-relativistic LCAO method for solids, containing heavy atoms. Chapter 13 deals with the symmetry properties and the recent applications of LCAO method to inorganic nanotubes. New material is added to chapter 9 devoted to LCAO calculations of perfect-crystal properties. The possibilities of LCAO method for calculation of the high-frequency dielectric constants of crystals and the description of phase transitions in solids are discussed. The efficiency of LCAO method in the quantum-mechanics-molecular dynamics approach to the interpretation of x-ray absorption and EXAFS spectra is illustrated. A new section is devoted to recent LCAO calculations of electronic, vibrational and magnetic properties of tungstates MeWO4 (Me: Fe,Co,Ni,Cu,Zn,Cd).
Book Synopsis Ab initio Calculation Tutorial by : Ryo Maezono
Download or read book Ab initio Calculation Tutorial written by Ryo Maezono and published by Springer Nature. This book was released on 2023-05-16 with total page 286 pages. Available in PDF, EPUB and Kindle. Book excerpt: This textbook covers the framework of first-principles analysis applied to materials using density functional theory (DFT). It provides a set of hands-on tutorials using the Quantum ESPRESSO package, an open-source software for DFT. The tutorials are well chosen, designed for maximum effectiveness while requiring a minimum of the reader’s time, and the book describes how the essential components are combined to create the practical applications based on the idea of modeling practical problems of materials. The book carefully explains how to prepare the platform to run the tutorials assisted by free software. This textbook is useful for students in experimental laboratories, for industrial researchers, and for those not majoring in theoretical studies but learning individually.
Book Synopsis Electron Correlation in Molecules – ab initio Beyond Gaussian Quantum Chemistry by :
Download or read book Electron Correlation in Molecules – ab initio Beyond Gaussian Quantum Chemistry written by and published by Academic Press. This book was released on 2016-01-28 with total page 440 pages. Available in PDF, EPUB and Kindle. Book excerpt: Electron Correlation in Molecules – ab initio Beyond Gaussian Quantum Chemistry presents a series of articles concerning important topics in quantum chemistry, including 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. 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 Features detailed reviews written by leading international researchers The volume includes review on all the topics treated by world renown authors and cutting edge research contributions.
Book Synopsis Electron Correlations and Materials Properties 2 by : A. Gonis
Download or read book Electron Correlations and Materials Properties 2 written by A. Gonis and published by Springer Science & Business Media. This book was released on 2013-03-09 with total page 413 pages. Available in PDF, EPUB and Kindle. Book excerpt: This is the second in a series of "International Workshops on Electron Correlations and Materials Properties. " The aim of this series of workshops is to provide a periodic (triennial) and in-depth assessment of advances in the study and understanding of the effects that electron-electron interactions in solids have on the determination of measurable properties of materials. The workshop is structured to include exposure to experimental work, to phenomenology, and to ab initio theory. Since correlation effects are pervasive the workshop aims to concentrate on the identification of promising developing methodology, experimental and theoretical, addressing the most critical frontier issues of electron correlations on the properties of materials. This series of workshops is distinguished from other topical meetings and conferences in that it strongly promotes an interdisciplinary approach to the study of correlations, involving the fields of quantum chemistry, physics, and materials science. The First Workshop was held June 28-July 3, 1998, and a proceedings of the workshop was published by KluwerlPlenum. The Second Workshop was held June 24- 29,2001, and this volume contains the proceedings of that scientific meeting. Through the publications of proceedings, the workshop attempts to disseminate the information gathered during the discussions held at the Workshop to the wider scientific community, and to establish a record of advances in the field.
Book Synopsis Electronic Structure and Magneto-Optical Properties of Solids by : Victor Antonov
Download or read book Electronic Structure and Magneto-Optical Properties of Solids written by Victor Antonov and published by Springer Science & Business Media. This book was released on 2006-05-05 with total page 528 pages. Available in PDF, EPUB and Kindle. Book excerpt: The aim of this book is to review recent achievements in thetheoretical investigations of the electronic structure, optical, magneto-optical (MO), and x-ray magnetic circular dichroism (XMCD)properties of compounds and Multilayered structures.Chapter 1 of this book is of an introductory character and presentsthe theoretical foundations of the band theory of solids such as thedensity functional theory for ground state properties of solidsincluding local density approximation (LDA). It also presents somemodifications to the LDA, such as gradient correction, self-interaction correction, LDA+U method, orbital polarizationcorrection, GW approximation, and dynamical mean- field theory. Thedescription of the magneto-optical effects and linear response theoryare also presented.The book describes the MO properties for a number of 3d materials, such as elemental ferromagnetic metals (Fe, Co and Ni) andparamagnetic metals in external magnetic fields (Pd and Pt), someimportant 3d compounds such as XPt3 (X=V, Cr, Mn, Fe and Co), Heusleralloys, chromium spinel chalcogenides, MnB and strongly correlatedmagnetite Fe304. It also describes the recent achievements in both theexperimental and theoretical investigations of the electronicstructure, optical and MO properties of transition metal multilayeredstructures (MLS).The book presents also the MO properties of f band ferromagneticmaterials: Tm, Nd, Sm, Ce and La monochalcogenides, some important Y
Book Synopsis Correlation Spectroscopy of Surfaces, Thin Films, and Nanostructures by : Jamal Berakdar
Download or read book Correlation Spectroscopy of Surfaces, Thin Films, and Nanostructures written by Jamal Berakdar and published by John Wiley & Sons. This book was released on 2006-03-06 with total page 255 pages. Available in PDF, EPUB and Kindle. Book excerpt: Here, leading scientists present an overview of the most modern experimental and theoretical methods for studying electronic correlations on surfaces, in thin films and in nanostructures. In particular, they describe in detail coincidence techniques for studying many-particle correlations while critically examining the informational content of such processes from a theoretical point viewpoint. Furthermore, the book considers the current state of incorporating many-body effects into theoretical approaches. Covered topics: -Auger-electron photoelectron coincidence experiments and theories -Correlated electron emission from atoms, fullerens, clusters, metals and wide-band gap materials -Ion coincidence spectroscopies and ion scattering theories from surfaces -GW and dynamical mean-field approaches -Many-body effects in electronic and optical response
Book Synopsis Electron-Electron Correlation Effects in Low-Dimensional Conductors and Superconductors by : Alexandr A. Ovchinnikov
Download or read book Electron-Electron Correlation Effects in Low-Dimensional Conductors and Superconductors written by Alexandr A. Ovchinnikov and published by Springer. This book was released on 1991 with total page 180 pages. Available in PDF, EPUB and Kindle. Book excerpt: This volume presents lectures on new approaches to electron-electron and electron-phonon correlation effects in low-dimensional materials: organic solids, conducting polymers such as polyacetylenes (CH)x, organic and copper-oxide superconductors with high Tc values. Key points: correlation effects in optical spectra, magnetic properties, nonlinear processes, electrons in 1-d and 2-d solids and their molecular components, new approaches to 1-d and 2-d Hubbard models, Peierls model, multi-configurational approach to large systems, calculation of Madelung energy in complex crystals, quantum field model, kink effects in optical spectra of high Tc superconductors. Researchers in the fields of solid state physics and superconductivity will find this collection of papers particularly useful.
