Download or read book Correlated Electrons from Models to Materials written by Eva Pavarini and published by Forschungszentrum Jülich. This book was released on 2012 with total page 450 pages. Available in PDF, EPUB and Kindle. Book excerpt:

Download or read book Optimised Projections for the Ab Initio Simulation of Large and Strongly Correlated Systems written by David D. O'Regan and published by Springer Science & Business Media. This book was released on 2011-09-24 with total page 224 pages. Available in PDF, EPUB and Kindle. Book excerpt: Density functional theory (DFT) has become the standard workhorse for quantum mechanical simulations as it offers a good compromise between accuracy and computational cost. However, there are many important systems for which DFT performs very poorly, most notably strongly-correlated materials, resulting in a significant recent growth in interest in 'beyond DFT' methods. The widely used DFT+U technique, in particular, involves the addition of explicit Coulomb repulsion terms to reproduce the physics of spatially-localised electronic subspaces. The magnitude of these corrective terms, measured by the famous Hubbard U parameter, has received much attention but less so for the projections used to delineate these subspaces. The dependence on the choice of these projections is studied in detail here and a method to overcome this ambiguity in DFT+U, by self-consistently determining the projections, is introduced. The author shows how nonorthogonal representations for electronic states may be used to construct these projections and, furthermore, how DFT+U may be implemented with a linearly increasing cost with respect to system size. The use of nonorthogonal functions in the context of electronic structure calculations is extensively discussed and clarified, with new interpretations and results, and, on this topic, this work may serve as a reference for future workers in the field.

Download or read book DFT A Formula Handbook written by N.B. Singh and published by N.B. Singh. This book was released on with total page 110 pages. Available in PDF, EPUB and Kindle. Book excerpt: "DFT: A Formula Handbook" is an essential reference guide that distills the complexities of Discrete Fourier Transform (DFT) into clear and concise formulas. Covering key concepts such as signal processing, spectral analysis, and frequency domain representation, this handbook provides quick access to essential equations and principles needed for understanding and applying DFT in various fields. Whether you're a student, researcher, or professional in engineering, physics, or signal processing, this book serves as a valuable resource for mastering the fundamental aspects of DFT and its practical applications.

Download or read book Density Functional Theory written by David S. Sholl and published by John Wiley & Sons. This book was released on 2011-09-20 with total page 252 pages. Available in PDF, EPUB and Kindle. Book excerpt: Demonstrates how anyone in math, science, and engineering can master DFT calculations Density functional theory (DFT) is one of the most frequently used computational tools for studying and predicting the properties of isolated molecules, bulk solids, and material interfaces, including surfaces. Although the theoretical underpinnings of DFT are quite complicated, this book demonstrates that the basic concepts underlying the calculations are simple enough to be understood by anyone with a background in chemistry, physics, engineering, or mathematics. The authors show how the widespread availability of powerful DFT codes makes it possible for students and researchers to apply this important computational technique to a broad range of fundamental and applied problems. Density Functional Theory: A Practical Introduction offers a concise, easy-to-follow introduction to the key concepts and practical applications of DFT, focusing on plane-wave DFT. The authors have many years of experience introducing DFT to students from a variety of backgrounds. The book therefore offers several features that have proven to be helpful in enabling students to master the subject, including: Problem sets in each chapter that give readers the opportunity to test their knowledge by performing their own calculations Worked examples that demonstrate how DFT calculations are used to solve real-world problems Further readings listed in each chapter enabling readers to investigate specific topics in greater depth This text is written at a level suitable for individuals from a variety of scientific, mathematical, and engineering backgrounds. No previous experience working with DFT calculations is needed.

Download or read book Energy Storage and Conversion Materials written by Stephen Skinner and published by Royal Society of Chemistry. This book was released on 2019-11-22 with total page 262 pages. Available in PDF, EPUB and Kindle. Book excerpt: Energy Storage and Conversion Materials describes the application of inorganic materials in the storage and conversion of energy.

Download or read book Molecular Dynamics Simulations of Disordered Materials written by Carlo Massobrio and published by Springer. This book was released on 2015-04-22 with total page 540 pages. Available in PDF, EPUB and Kindle. Book excerpt: This book is a unique reference work in the area of atomic-scale simulation of glasses. For the first time, a highly selected panel of about 20 researchers provides, in a single book, their views, methodologies and applications on the use of molecular dynamics as a tool to describe glassy materials. The book covers a wide range of systems covering "traditional" network glasses, such as chalcogenides and oxides, as well as glasses for applications in the area of phase change materials. The novelty of this work is the interplay between molecular dynamics methods (both at the classical and first-principles level) and the structure of materials for which, quite often, direct experimental structural information is rather scarce or absent. The book features specific examples of how quite subtle features of the structure of glasses can be unraveled by relying on the predictive power of molecular dynamics, used in connection with a realistic description of forces.

Download or read book Electrochemical Engineering Across Scales written by Richard C. Alkire and published by John Wiley & Sons. This book was released on 2015-03-20 with total page 349 pages. Available in PDF, EPUB and Kindle. Book excerpt: In Volume XV in the series "Advances in Electrochemical Science and Engineering" various leading experts from the field of electrochemical engineering share their insights into how different experimental and computational methods are used in transferring molecular-scale discoveries into processes and products. Throughout, the focus is on the engineering problem and method of solution, rather than on the specific application, such that scientists from different backgrounds will benefit from the flow of ideas between the various subdisciplines. A must-read for anyone developing engineering tools for the next-generation design and control of electrochemical process technologies, including chemical, mechanical and electrical engineers, as well as chemists, physicists, biochemists and materials scientists.

Download or read book Density Functional Theory written by Eberhard Engel and published by Springer Science & Business Media. This book was released on 2011-02-14 with total page 543 pages. Available in PDF, EPUB and Kindle. Book excerpt: Density Functional Theory (DFT) has firmly established itself as the workhorse for atomic-level simulations of condensed phases, pure or composite materials and quantum chemical systems. This work offers a rigorous and detailed introduction to the foundations of this theory, up to and including such advanced topics as orbital-dependent functionals as well as both time-dependent and relativistic DFT. Given the many ramifications of contemporary DFT, the text concentrates on the self-contained presentation of the basics of the most widely used DFT variants: this implies a thorough discussion of the corresponding existence theorems and effective single particle equations, as well as of key approximations utilized in implementations. The formal results are complemented by selected quantitative results, which primarily aim at illustrating the strengths and weaknesses of particular approaches or functionals. The structure and content of this book allow a tutorial and modular self-study approach: the reader will find that all concepts of many-body theory which are indispensable for the discussion of DFT - such as the single-particle Green's function or response functions - are introduced step by step, along with the actual DFT material. The same applies to basic notions of solid state theory, such as the Fermi surface of inhomogeneous, interacting systems. In fact, even the language of second quantization is introduced systematically in an Appendix for readers without formal training in many-body theory.

Download or read book Modeling Characterization and Production of Nanomaterials written by Vinod Tewary and published by Woodhead Publishing. This book was released on 2022-11-09 with total page 628 pages. Available in PDF, EPUB and Kindle. Book excerpt: Nano-scale materials have unique electronic, optical, and chemical properties that make them attractive for a new generation of devices. In the second edition of Modeling, Characterization, and Production of Nanomaterials: Electronics, Photonics, and Energy Applications, leading experts review the latest advances in research in the understanding, prediction, and methods of production of current and emerging nanomaterials for key applications. The chapters in the first half of the book cover applications of different modeling techniques, such as Green's function-based multiscale modeling and density functional theory, to simulate nanomaterials and their structures, properties, and devices. The chapters in the second half describe the characterization of nanomaterials using advanced material characterization techniques, such as high-resolution electron microscopy, near-field scanning microwave microscopy, confocal micro-Raman spectroscopy, thermal analysis of nanoparticles, and applications of nanomaterials in areas such as electronics, solar energy, catalysis, and sensing. The second edition includes emerging relevant nanomaterials, applications, and updated modeling and characterization techniques and new understanding of nanomaterials. - Covers the close connection between modeling and experimental methods for studying a wide range of nanomaterials and nanostructures - Focuses on practical applications and industry needs through a solid outlining of the theoretical background - Includes emerging nanomaterials and their applications in spintronics and sensing

Download or read book Density Functional Theory written by Eric Cancès and published by Springer Nature. This book was released on 2023-07-18 with total page 595 pages. Available in PDF, EPUB and Kindle. Book excerpt: Density functional theory (DFT) provides the most widely used models for simulating molecules and materials based on the fundamental laws of quantum mechanics. It plays a central role in a huge spectrum of applications in chemistry, physics, and materials science.Quantum mechanics describes a system of N interacting particles in the physical 3-dimensional space by a partial differential equation in 3N spatial variables. The standard numerical methods thus incur an exponential increase of computational effort with N, a phenomenon known as the curse of dimensionality; in practice these methods already fail beyond N=2. DFT overcomes this problem by 1) reformulating the N-body problem involving functions of 3N variables in terms of the density, a function of 3 variables, 2) approximating it by a pioneering hybrid approach which keeps important ab initio contributions and re-models the remainder in a data-driven way. This book intends to be an accessible, yet state-of-art text on DFT for graduate students and researchers in applied and computational mathematics, physics, chemistry, and materials science. It introduces and reviews the main models of DFT, covering their derivation and mathematical properties, numerical treatment, and applications.

Download or read book The Fundamentals of Density Functional Theory written by and published by Springer Science & Business Media. This book was released on 2012-12-06 with total page 205 pages. Available in PDF, EPUB and Kindle. Book excerpt: Density functional methods form the basis of a diversified and very active area of present days computational atomic, molecular, solid state and even nuclear physics. A large number of computational physicists use these meth ods merely as a recipe, not reflecting too much upon their logical basis. One also observes, despite of their tremendeous success, a certain reservation in their acceptance on the part of the more theoretically oriented researchers in the above mentioned fields. On the other hand, in the seventies (Thomas Fermi theory) and in the eighties (Hohenberg-Kohn theory), density func tional concepts became subjects of mathematical physics. In 1994 a number of activities took place to celebrate the thirtieth an niversary of Hohenberg-Kohn-Sham theory. I took this an occassion to give lectures on density functional theory to senior students and postgraduates in the winter term of 1994, particularly focusing on the logical basis of the the ory. Preparing these lectures, the impression grew that, although there is a wealth of monographs and reviews in the literature devoted to density func tional theory, the focus is nearly always placed upon extending the practical applications of the theory and on the development of improved approxima tions. The logical foundadion of the theory is found somewhat scattered in the existing literature, and is not always satisfactorily presented. This situation led to the idea to prepare a printed version of the lecture notes, which resulted in the present text.

Download or read book Thermoelectrics written by N. M. Ravindra and published by Springer. This book was released on 2018-08-29 with total page 131 pages. Available in PDF, EPUB and Kindle. Book excerpt: This book provides a concise but comprehensive introduction to the fundamentals and current state of the art in thermoelectrics. Addressing an audience of materials scientists and engineers, the book covers theory, materials selection, and applications, with a wide variety of case studies reflecting the most up-to-date research approaches from the past decade, from single crystal to polycrystalline form and from bulk to thin films to nano dimensions. The world is facing major challenges for finding alternate energy sources that can satisfy the increasing demand for energy consumption while preserving the environment. The field of thermoelectrics has long been recognized as a potential and ideal source of clean energy. However, the relatively low conversion efficiency of thermoelectric devices has prevented their utility on a large scale. While addressing the need for thermal management in materials, device components, and systems, thermoelectrics provides a fundamental solution to waste heat recovery and temperature control. This book summarizes the global efforts that have been made to enhance the figure of merit of various thermoelectric materials by choosing appropriate processes and their influence on properties and performance. Because of these advances, today, thermoelectric devices are found in mainstream applications such as automobiles and power generators, as opposed to just a few years ago when they could only be used in niche applications such as in aeronautics, infrared imaging, and space. However, the continued gap between fundamental theoretical results and actual experimental data of figure of merit and performance continues to challenge the commercial applications of thermoelectrics. This book presents both recent achievements and continuing challenges, and represents essential reading for researchers working in this area in universities, industry, and national labs.

Download or read book Density Functional Calculations written by Gang Yang and published by BoD – Books on Demand. This book was released on 2018-05-16 with total page 274 pages. Available in PDF, EPUB and Kindle. Book excerpt: Density functional theory (DFT) ranks as the most widely used quantum mechanical method and plays an increasingly larger role in a number of disciplines such as chemistry, physics, material, biology, and pharmacy. DFT has long been used to complement experimental investigations, while now it is also regarded as an indispensable and powerful tool for researchers of different fields. This book is divided into five sections that include original chapters written by experts in their fields: "Method Development and Validation," "Spectra and Thermodynamics," "Catalysis and Mechanism," "Material and Molecular Design," and "Multidisciplinary Integration." I would like to express my sincere gratitude to all contributors and recommend this book to both beginners and experienced researchers.

Download or read book Computational Methods for Sensor Material Selection written by Margaret A. Ryan and published by Springer Science & Business Media. This book was released on 2009-10-06 with total page 327 pages. Available in PDF, EPUB and Kindle. Book excerpt: Chemical vapor sensing arrays have grown in popularity over the past two decades, finding applications for tasks such as process control, environmental monitoring, and medical diagnosis. This is the first in-depth analysis of the process of choosing materials and components for these "electronic noses", with special emphasis on computational methods. For a view of component selection with an experimental perspective, readers may refer to the complementary volume of Integrated Microanalytical Systems entitled "Combinatorial Methodologies for Sensor Materials."

Download or read book Density Functional Theory of Atoms and Molecules written by Robert G. Parr and published by Oxford University Press. This book was released on 1994-05-26 with total page 344 pages. Available in PDF, EPUB and Kindle. Book excerpt: This book is a rigorous, unified account of the fundamental principles of the density-functional theory of the electronic structure of matter and its applications to atoms and molecules. Containing a detailed discussion of the chemical potential and its derivatives, it provides an understanding of the concepts of electronegativity, hardness and softness, and chemical reactivity. Both the Hohenberg-Kohn-Sham and the Levy-Lieb derivations of the basic theorems are presented, and extensive references to the literature are included. Two introductory chapters and several appendices provide all the background material necessary beyond a knowledge of elementary quantum theory. The book is intended for physicists, chemists, and advanced students in chemistry.

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 Supramolecular Nanotechnology written by Omar Azzaroni and published by John Wiley & Sons. This book was released on 2023-04-25 with total page 1801 pages. Available in PDF, EPUB and Kindle. Book excerpt: Supramolecular Nanotechnology Provides up-to-date coverage of both current knowledge and new developments in the dynamic and interdisciplinary field of supramolecular nanotechnology In recent years, supramolecular nanotechnology has revolutionized research in chemistry, physics, and materials science. These easily manipulated molecular units enable the synthesis of novel nanomaterials for use in a wide range of current and potential applications including electronics, sensors, drug delivery, and imaging. Supramolecular Nanotechnology presents a state-of-the-art overview of functional self-assembling nanomaterials based on organic and polymeric molecules. Featuring contributions by an international panel of experts in the field, this comprehensive volume covers the design of self-assembled materials, their synthesis and diverse fabrication methods, the characterization of supramolecular architectures, and current and emerging applications in chemistry, biology, and medicine. Detailed chapters discuss the synthesis of peptide-based supramolecular structures and polymeric self-assembling materials, their characterization, advanced microscopy techniques, nanostructures made of porphyrins, polyelectrolytes, silica, their application in catalysis and cancer, atomistic and coarse-grained simulations, and more. Presents cutting-edge research on rationally designed, self-assembled supramolecular structures Discusses the impact of supramolecular nanotechnology on current and future research and technology Highlights applications of self-assembled supramolecular systems in catalysis, biomedical imaging, cancer therapies, and regenerative medicine Provides synthetic strategies for preparing the molecular assemblies and various characterization techniques for assessing the supramolecular morphology Describes theoretical modeling and simulation techniques for analyzing supramolecular nanostructures Supramolecular Nanotechnology: Advanced Design of Self-Assembled Functional Materials is essential reading for materials scientists and engineers, polymer and organic chemists, pharmaceutical scientists, molecular physicists and biologists, and chemical engineers.