Download or read book Full Potential Electronic Structure Method written by John M. Wills and published by Springer. This book was released on 2011-07-23 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.
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 197 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.
Download or read book Electronic Structure and Physical Properties of Solids written by Hugues Dreysse and published by Springer. This book was released on 2008-01-11 with total page 463 pages. Available in PDF, EPUB and Kindle. Book excerpt: A very comprehensive book, enabling the reader to understand the basic formalisms used in electronic structure determination and particularly the "Muffin Tin Orbitals" methods. The latest developments are presented, providing a very detailed description of the "Full Potential" schemes. This book will provide a real state of the art, since almost all of the contributions on formalism have not been, and will not be, published elsewhere. This book will become a standard reference volume. Moreover, applications in very active fields of today's research on magnetism are presented. A wide spectrum of such questions is covered by this book. For instance, the paper on interlayer exchange coupling should become a "classic", since there has been fantastic experimental activity for 10 years and this can be considered to be the "final" theoretical answer to this question. This work has never been presented in such a complete form.
Download or read book Modern Electronic Structure Theory written by D. R. Yarkony and published by World Scientific. This book was released on 1995 with total page 785 pages. Available in PDF, EPUB and Kindle. Book excerpt: Modern Electronic Structure Theory provides a didactically oriented description of the latest computational techniques in electronic structure theory and their impact in several areas of chemistry. The book is aimed at first year graduate students or college seniors considering graduate study in computational chemistry, or researchers who wish to acquire a wider knowledge of this field.
Download or read book Relativistic Electronic Structure Theory Fundamentals written by and published by Elsevier. This book was released on 2002-11-22 with total page 947 pages. Available in PDF, EPUB and Kindle. Book excerpt: The first volume of this two part series is concerned with the fundamental aspects of relativistic quantum theory, outlining the enormous progress made in the last twenty years in this field. The aim was to create a book such that researchers who become interested in this exciting new field find it useful as a textbook, and do not have to rely on a rather large number of specialized papers published in this area.·No title is currently available that deals with new developments in relativistic quantum electronic structure theory·Interesting and relevant to graduate students in chemistry and physics as well as to all researchers in the field of quantum chemistry·As treatment of heavy elements becomes more important, there will be a constant demand for this title
Download or read book Condensed Matter Physics in the Prime of the 21st Century written by Janusz J?drzejewski and published by World Scientific. This book was released on 2008 with total page 371 pages. Available in PDF, EPUB and Kindle. Book excerpt: This is a collection of lectures by 11 active researchers, renowned specialists in a number of modern, promising, dynamically-developing research directions in condensed matter/solid state theory. The lectures are concerned with phenomena, materials and ideas, discussing theoretical and experimental features, as well as with methods of calculation.Readers will find up-to-date presentations of the methods of carrying out efficient calculations for electronic systems and quantum spin systems, together with applications to describe phenomena and to design new materials. These applications include systems of quantum dots, quantum gates, semiconductor materials for spintronics, and the unusual characteristics of warm dense matter.
Download or read book Single site Green Function of the Dirac Equation for Full potential Electron Scattering written by Pascal Kordt and published by Forschungszentrum Jülich. This book was released on 2012 with total page 157 pages. Available in PDF, EPUB and Kindle. Book excerpt:
Download or read book Exploring Chemistry with Electronic Structure Methods written by James B. Foresman and published by . This book was released on 1996 with total page 368 pages. Available in PDF, EPUB and Kindle. Book excerpt:
Download or read book Modern Electronic Structure Theory written by David Yarkony and published by World Scientific. This book was released on 1995 with total page 772 pages. Available in PDF, EPUB and Kindle. Book excerpt: Modern Electronic Structure Theory provides a didactically oriented description of the latest computational techniques in electronic structure theory and their impact in several areas of chemistry. The book is aimed at first year graduate students or college seniors considering graduate study in computational chemistry, or researchers who wish to acquire a wider knowledge of this field.
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: The study of the electronic structure of materials is at a momentous stage, with the emergence of computational methods and theoretical approaches. Many properties of materials can now be determined directly from the fundamental equations for the electrons, providing insights into critical problems in physics, chemistry, and materials science. This book provides a unified exposition of the basic theory and methods of electronic structure, together with instructive examples of practical computational methods and real-world applications. Appropriate for both graduate students and practising scientists, this book describes the approach most widely used today, density functional theory, with emphasis upon understanding the ideas, practical methods and limitations. Many references are provided to original papers, pertinent reviews, and widely available books. Included in each chapter is a short list of the most relevant references and a set of exercises that reveal salient points and challenge the reader.
Download or read book Berry Phases in Electronic Structure Theory written by David Vanderbilt and published by Cambridge University Press. This book was released on 2018-11 with total page 395 pages. Available in PDF, EPUB and Kindle. Book excerpt: An introduction to the role of Berry phases in our modern understanding of the physics of electrons in solids.
Download or read book An Efficient Full potential Linearized Augmented plane wave Electronic Structure Method for Charge and Spin Transport Through Realistic Nanoferronic Junctions written by Frank Freimuth and published by . This book was released on 2011 with total page 219 pages. Available in PDF, EPUB and Kindle. Book excerpt:
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.
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.
Download or read book Electronic Structure written by Richard M. Martin and published by Cambridge University Press. This book was released on 2020-08-27 with total page 791 pages. Available in PDF, EPUB and Kindle. Book excerpt: An authoritative text in condensed matter physics, unifying theory and methods to present electronic structure to students and researchers.
Download or read book Electronic Structure written by and published by Elsevier. This book was released on 2000-07-19 with total page 1071 pages. Available in PDF, EPUB and Kindle. Book excerpt: This book is the second volume in the Handbook of Surface Science series and deals with aspects of the electronic structure of surfaces as investigated by means of the experimental and theoretical methods of physics. The importance of understanding surface phenomena stems from the fact that for many physical and chemical phenomena, the surface plays a key role: in electronic, magnetic, and optical devices, in heterogenous catalysis, in epitaxial growth, and the application of protective coatings, for example. Therefore a better understanding and, ultimately, a predictive description of surface and interface properties is vital for the progress of modern technology. An investigation of surface electronic structure is also central to our understanding of all aspects of surfaces from a fundamental point of view. The chapters presented here review the goals achieved in the field and map out the challenges ahead, both in experiment and theory.
Download or read book Relativistic Electronic Structure Theory written by and published by Elsevier. This book was released on 2004-03-05 with total page 805 pages. Available in PDF, EPUB and Kindle. Book excerpt: The field of relativistic electronic structure theory is generally not part of theoretical chemistry education, and is therefore not covered in most quantum chemistry textbooks. This is due to the fact that only in the last two decades have we learned about the importance of relativistic effects in the chemistry of heavy and superheavy elements. Developments in computer hardware together with sophisticated computer algorithms make it now possible to perform four-component relativistic calculations for larger molecules. Two-component and scalar all-electron relativistic schemes are also becoming part of standard ab-initio and density functional program packages for molecules and the solid state. The second volume of this two-part book series is therefore devoted to applications in this area of quantum chemistry and physics of atoms, molecules and the solid state. Part 1 was devoted to fundamental aspects of relativistic electronic structure theory whereas Part 2 covers more of the applications side. This volume opens with a section on the Chemistry of the Superheavy Elements and contains chapters dealing with Accurate Relativistic Fock-Space Calculations for Many-Electron Atoms, Accurate Relativistic Calculations Including QED, Parity-Violation Effects in Molecules, Accurate Determination of Electric Field Gradients for Heavy Atoms and Molecules, Two-Component Relativistic Effective Core Potential Calculations for Molecules, Relativistic Ab-Initio Model Potential Calculations for Molecules and Embedded Clusters, Relativistic Pseudopotential Calculations for Electronic Excited States, Relativistic Effects on NMR Chemical Shifts, Relativistic Density Functional Calculations on Small Molecules, Quantum Chemistry with the Douglas-Kroll-Hess Approach to Relativistic Density Functional Theory, and Relativistic Solid State Calculations. - Comprehensive publication which focuses on new developments in relativistic quantum electronic structure theory- Many leaders from the field of theoretical chemistry have contributed to the TCC series- Will no doubt become a standard text for scientists in this field.
