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 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 A Primer in Density Functional Theory written by Carlos Fiolhais and published by Springer. This book was released on 2008-01-11 with total page 258 pages. Available in PDF, EPUB and Kindle. Book excerpt: Density functional theory (DFT) is by now a well-established method for tackling the quantum mechanics of many-body systems. Originally applied to compute properties of atoms and simple molecules, DFT has quickly become a work horse for more complex applications in the chemical and materials sciences. The present set of lectures, spanning the whole range from basic principles to relativistic and time-dependent extensions of the theory, is the ideal introduction for graduate students or nonspecialist researchers wishing to familiarize themselves with both the basic and most advanced techniques in this field.
Download or read book Density Functional Theory written by Reiner M. Dreizler and published by Springer Science & Business Media. This book was released on 2012-12-06 with total page 312 pages. Available in PDF, EPUB and Kindle. Book excerpt: Density Functional Theory is a rapidly developing branch of many-particle physics that has found applications in atomic, molecular, solid-state and nuclear physics. This book describes the conceptual framework of density functional theory and discusses in detail the derivation of explicit functionals from first principles as well as their application to Coulomb systems. Both non-relativistic and relativistic systems are treated. The connection of density functional theory with other many-body methods is highlighted. The presentation is self-contained; the book is, thus, well suited for a graduate course on density functional theory.
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 Local Density Theory of Polarizability written by Gerald D. Mahan and published by Springer Science & Business Media. This book was released on 2013-06-29 with total page 260 pages. Available in PDF, EPUB and Kindle. Book excerpt: During the past decade the theoretical physics community has learned how to evaluate accurately polarizabilities and susceptibilities for many-electron systems such as atoms, solids, and liquids. The most accurate numerical technique employs a method often called the Time-Dependent Local Density Approximation, which is abbreviated TDLDA. The present volume is a review of recent research on the theory of po larizabilities and susceptibilities. Both authors have been doing these cal culations. However, this review surveys the entire field, summarizing the research of many contributors. The application of an external field, either ac or de, will induce a dipole moment which can be calculated and compared with experiment. For mod erately strong fields, both linear and nonlinear processes contribute to the moment. We cover topics such as polarizability, hyperpolarizability, pho toionization, phonons, and piezoelectricity. Density functional theory in the Local Density Approximation (LDA) has been shown to be a very accurate method for calculating ground state prop erties of electronic system. For static external fields, the induced moments are properties of the ground state. Then the calculation of the polarizability · is very accurate. For ac fields, the moment is not part of the ground state. However, the TDLDA methods are still very accurate.
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 Modern Density Functional Theory A Tool For Chemistry written by P. Politzer and published by Elsevier. This book was released on 1995-01-27 with total page 404 pages. Available in PDF, EPUB and Kindle. Book excerpt: Density Functional Theory (DFT) is currently receiving a great deal of attention as chemists come to realize its important role as a tool for chemistry. This book covers the theoretical principles of DFT, and details its application to several contemporary problems. All current techniques are covered, many are critically assessed, and some proposals for the future are reviewed. The book demonstrates that DFT is a practical solution to the problems standard ab initio methods have with chemical accuracy. The book is aimed at both the theoretical chemist and the experimentalist who want to relate their experiments to the governing theory. It will prove a useful and enduring reference work.
Download or read book Time Dependent Density Functional Theory written by Carsten Ullrich and published by Oxford University Press. This book was released on 2012 with total page 541 pages. Available in PDF, EPUB and Kindle. Book excerpt: Time-dependent density-functional theory (TDDFT) is a quantum mechanical approach for the dynamical properties of electrons in matter. It's widely used in (bio)chemistry and physics to calculate molecular excitation energies and optical properties of materials. This is the first graduate-level text on the formal framework and applications of TDDFT.
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 Quantal Density Functional Theory written by Viraht Sahni and published by Springer Science & Business Media. This book was released on 2013-03-14 with total page 265 pages. Available in PDF, EPUB and Kindle. Book excerpt: Density functional theory is an important and widely used tool in many-body physics that has found applications in atomic, molecular, solid-state and nuclear physics. It is used principally to determine the electronic structure of these complex systems. Sahni has developed a new approach, termed quantal density functional theory, which simplifies the process of solving the computational problem and at the same time, gives insight into the underlying quantum mechanics. Further, the book describes Schrödinger theory from the new perspective of fields and quantal sources. It also explains the physics underlying the functionals and functional derivatives of traditional DFT
Download or read book Density Matrix Theory and Applications written by Karl Blum and published by Springer Science & Business Media. This book was released on 2013-06-29 with total page 217 pages. Available in PDF, EPUB and Kindle. Book excerpt: Quantum mechanics has been mostly concerned with those states of systems that are represented by state vectors. In many cases, however, the system of interest is incompletely determined; for example, it may have no more than a certain probability of being in the precisely defined dynamical state characterized by a state vector. Because of this incomplete knowledge, a need for statistical averaging arises in the same sense as in classical physics. The density matrix was introduced by J. von Neumann in 1927 to describe statistical concepts in quantum mechanics. The main virtue of the density matrix is its analytical power in the construction of general formulas and in the proof of general theorems. The evaluation of averages and probabilities of the physical quantities characterizing a given system is extremely cumbersome without the use of density matrix techniques. The representation of quantum mechanical states by density matrices enables the maximum information available on the system to be expressed in a compact manner and hence avoids the introduction of unnecessary vari ables. The use of density matrix methods also has the advantage of providing a uniform treatment of all quantum mechanical states, whether they are completely or incom~'\etely known. Until recently the use of the density matrix method has been mainly restricted to statistical physics. In recent years, however, the application of the density matrix has been gaining more and more importance in many other fields of physics.
Download or read book Fundamentals of Time Dependent Density Functional Theory written by Miguel A.L. Marques and published by Springer Science & Business Media. This book was released on 2012-01-21 with total page 573 pages. Available in PDF, EPUB and Kindle. Book excerpt: There have been many significant advances in time-dependent density functional theory over recent years, both in enlightening the fundamental theoretical basis of the theory, as well as in computational algorithms and applications. This book, as successor to the highly successful volume Time-Dependent Density Functional Theory (Lect. Notes Phys. 706, 2006) brings together for the first time all recent developments in a systematic and coherent way. First, a thorough pedagogical presentation of the fundamental theory is given, clarifying aspects of the original proofs and theorems, as well as presenting fresh developments that extend the theory into new realms—such as alternative proofs of the original Runge-Gross theorem, open quantum systems, and dispersion forces to name but a few. Next, all of the basic concepts are introduced sequentially and building in complexity, eventually reaching the level of open problems of interest. Contemporary applications of the theory are discussed, from real-time coupled-electron-ion dynamics, to excited-state dynamics and molecular transport. Last but not least, the authors introduce and review recent advances in computational implementation, including massively parallel architectures and graphical processing units. Special care has been taken in editing this volume as a multi-author textbook, following a coherent line of thought, and making all the relevant connections between chapters and concepts consistent throughout. As such it will prove to be the text of reference in this field, both for beginners as well as expert researchers and lecturers teaching advanced quantum mechanical methods to model complex physical systems, from molecules to nanostructures, from biocomplexes to surfaces, solids and liquids. From the reviews of LNP 706: “This is a well structured text, with a common set of notations and a single comprehensive and up-to-date list of references, rather than just a compilation of research articles. Because of its clear organization, the book can be used by novices (basic knowledge of ground-state DFT is assumed) and experienced users of TD-DFT, as well as developers in the field.” (Anna I. Krylov, Journal of the American Chemical Society, Vol. 129 (21), 2007) “This book is a treasure of knowledge and I highly recommend it. Although it is a compilation of chapters written by many different leading researchers involved in development and application of TDDFT, the contributors have taken great care to make sure the book is pedagogically sound and the chapters complement each other [...]. It is highly accessible to any graduate student of chemistry or physics with a solid grounding in many-particle quantum mechanics, wishing to understand both the fundamental theory as well as the exponentially growing number of applications. [...] In any case, no matter what your background is, it is a must-read and an excellent reference to have on your shelf.” Amazon.com, October 15, 2008, David Tempel (Cambridge, MA)
Download or read book The Theory of Density written by Mohammad Javanshiry and published by . This book was released on 2017 with total page 0 pages. Available in PDF, EPUB and Kindle. Book excerpt: The main parts of this book consist of three long articles that have previously been published by the Galilean Electrodynamics journal during three succeeding years as special summer issues. The subject is a new theory of ether that has been developed. This version of ether is compatible with special relativity theory (SRT), and thus it cannot be considered as an absolute frame of reference. One of the virtues of this book is that many of the novel predictions can be tested in high-tech laboratories; moreover, the book includes some new and extraordinary physical concepts that make the proposed claims rational and plausible. The words on the front page, from the effect of pressure on time dilation to the unified mass-charge equation, are not intended as a gossipy slogan, the likes of which sometimes appear in pseudoscientific media or science-fiction books; it is a true motto with a deep and physical basis. It is up to the reader, however, to judge whether or not the book really does what it sets out to do. The first chapter introduces a substantial number of Einstein s general relativity predictions, which are recalculated according to density theory (DT) to validate the theory for the reader. The second chapter uses interesting concepts, some of which present empirically bizarre results and are undisclosed as of yet; e.g., it is shown that static pressure can dilate time and increase mass; the light beam is affected in specific magnetic and electrical fields, and thus we can deduce that photons are not always electrically neutral; ether negative mass causes universal expansion, and; water can behave as a biological ether especially for deep sea creatures, as its hydrostatic pressure can affect biological longevity. In chapter three, the author tries to unify mass and electrical charge one of the oldest and most disputatious physical problems in the single equation of mass + rotation = charge for the very first time in the history of science. Additionally, an alternative to the dynamo theory is brought forth. After explaining each novel concept, the author uses some numerical examples with no complicated mathematical methods beyond common calculus. These concepts and examples make the book read as an argumentative dissident textbook that is suitable for bachelor students in science and engineering who want to nourish their desires to research beyond the realm of orthodoxy in frontier physics.
Download or read book Energy Density Functional Theory of Many Electron Systems written by Eugene S. Kryachko and published by Springer Science & Business Media. This book was released on 2012-12-06 with total page 862 pages. Available in PDF, EPUB and Kindle. Book excerpt:
Download or read book Chemical Reactivity Theory written by Pratim Kumar Chattaraj and published by CRC Press. This book was released on 2009-02-23 with total page 612 pages. Available in PDF, EPUB and Kindle. Book excerpt: In the 1970s, Density Functional Theory (DFT) was borrowed from physics and adapted to chemistry by a handful of visionaries. Now chemical DFT is a diverse and rapidly growing field, its progress fueled by numerous developing practical descriptors that make DFT as useful as it is vast. With 34 chapters written by 65 eminent scientists from 13 diffe
Download or read book Materials Modelling Using Density Functional Theory written by Feliciano Giustino and published by Oxford University Press. This book was released on 2014 with total page 303 pages. Available in PDF, EPUB and Kindle. Book excerpt: The book explains the fundamental ideas of density functional theory, and how this theory can be used as a powerful method for explaining and even predicting the properties of materials with stunning accuracy.
