Recent Advances In Density Functional Methods

Author: Delano P. Chong
Publisher: World Scientific
ISBN: 9810231601
Size: 17.88 MB
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Of all the different areas in computational chemistry, density functional theory (DFT) enjoys the most rapid development. Even at the level of the local density approximation (LDA), which is computationally less demanding, DFT can usually provide better answers than Hartree-Fock formalism for large systems such as clusters and solids. For atoms and molecules, the results from DFT often rival those obtained by ab initio quantum chemistry, partly because larger basis sets can be used. Such encouraging results have in turn stimulated workers to further investigate the formal theory as well as the computational methodology of DFT.This Part II expands on the methodology and applications of DFT. Some of the chapters report on the latest developments (since the publication of Part I in 1995), while others extend the applications to wider range of molecules and their environments. Together, this and other recent review volumes on DFT show that DFT provides an efficient and accurate alternative to traditional quantum chemical methods. Such demonstration should hopefully stimulate frutiful developments in formal theory, better exchange-correlation functionals, and linear scaling methodology.

Density Functional Theory

Author: Eberhard K.U. Gross
Publisher: Springer Science & Business Media
ISBN: 0306449056
Size: 15.18 MB
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Proceedings of a NATO Advanced Study Institute held in Il Ciocco, Italy, August 1993, to provide a forum where reports on the progress made and on the problems still unsolved could be sampled. The 15 main lectures address fundamental aspects; atoms, molecules, and clusters; and plasmas, liquids, and

Recent Progress In Orbital Free Density Functional Theory

Author: Tomasz A Wesolowski
Publisher: World Scientific
ISBN: 9789814436748
Size: 11.63 MB
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This is a comprehensive overview of state-of-the-art computational methods based on orbital-free formulation of density functional theory completed by the most recent developments concerning the exact properties, approximations, and interpretations of the relevant quantities in density functional theory. The book is a compilation of contributions stemming from a series of workshops which had been taking place since 2002. It not only chronicles many of the latest developments but also summarises some of the more significant ones. The chapters are mainly reviews of sub-domains but also include original research. Contents:Part 1: Density Functional for the Kinetic Energy and Its Applications in Orbital-Free DFT Simulations:From the Hohenberg-Kohn Theory to the Kohn-Sham Equations (Y A Wang & P Xiang)Accurate Computation of the Non-Interacting Kinetic Energy from Electron Densities (F A Bulat & W Yang)The Single-Particle Kinetic Energy of Many-Fermion Systems: Transcending the Thomas-Fermi plus Von Weizsäcker Method (G G N Angilella & N H March)An Orbital Free ab initio Method: Applications to Liquid Metals and Clusters (A Aguado, D J González, L E González, J M López, S Núñez & M J Stott)Electronic Structure Calculations at Macroscopic Scales Using Orbital-Free DFT (B G Radhakrishnan & V Gavini)Properties of Hot and Dense Matter by Orbital-Free Molecular Dynamics (F Lambert, J Clérouin, J-F Danel, L Kazandjian & S Mazevet)Shell-Correction and Orbital-Free Density-Functional Methods for Finite Systems (C Yannouleas & U Landman)Finite Element Approximations in Orbital-Free Density Functional Theory (H Chen & A Zhou)Part 2: The Functional for the Non-Additive Kinetic Energy and Its Applications in Numerical Simulations:Non-Additive Kinetic Energy and Potential in Analytically Solvable Systems and Their Approximated Counterparts (T A Wesolowski & A Savin)Towards the Description of Covalent Bonds in Subsystem Density-Functional Theory (Ch R Jacob & L Visscher)Orbital-Free Embedding Calculations of Electronic Spectra (J Neugebauer)On the Principal Difference Between the Exact and Approximate Frozen-Density Embedding Theory (O V Gritsenko)Part 3: Kinetic Energy Functional and Information Theory:Analytic Approach and Monte Carlo Sampling for Electron Correlations (L M Ghiringhelli & L Delle Site)Kinetic Energy and Fisher Information (Á Nagy)Quantum Fluctuations, Dequantization, Information Theory and Kinetic-Energy Functionals (I P Hamilton, R A Mosna & L Delle Site)Part 4: Appendix:Semilocal Approximations for the Kinetic Energy (F Tran & T A Wesolowski) Readership: Graduate students, academics and researchers in computational chemistry. Atomic & molecular physicists, theoretical physicists, theoretical chemists, physical chemists and chemical physicists. Keywords:Many-Body Quantum Theory;Density Functional Theory;Materials Science;Numerical Simulations;Information Theory

Fundamentals Of Time Dependent Density Functional Theory

Author: Miguel A.L. Marques
Publisher: Springer Science & Business Media
ISBN: 9783642235184
Size: 18.64 MB
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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.”, October 15, 2008, David Tempel (Cambridge, MA)

Modern Density Functional Theory A Tool For Chemistry

Author: P. Politzer
Publisher: Elsevier
ISBN: 0080536700
Size: 16.66 MB
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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.

Density Functional Theory

Author: Eberhard Engel
Publisher: Springer Science & Business Media
ISBN: 3642140904
Size: 19.54 MB
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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.

Advances In Density Functional Theory

Publisher: Academic Press
ISBN: 0080582583
Size: 11.61 MB
Format: PDF, ePub, Docs
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Quantum mechanics can describe the detailed structure and behavior of matter, from electrons, atoms, and molecules, to the whole universe. It is one of the fields of knowledge that yield extraordinary precessions, limited only by the computational resources available. Among these methods is density functional theory (DFT), which permits one to solve the equations of quantum mechanics more efficiently than with any related method. The present volume represents the most comprehensive summary currently available in density functional theory and its applications in chemistry from atomic physics to molecular dynamics. DFT is currently being used by more than fifty percent of computational chemists.