Time-Dependent Density-Functional Theory

Concepts and Applications

Author: Carsten Ullrich

Publisher: Oxford University Press

ISBN: 0199563020

Category: Science

Page: 526

View: 9991

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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.
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Fundamentals of Time-Dependent Density Functional Theory

Author: Miguel A.L. Marques,Neepa T. Maitra,Fernando M.S. Nogueira,E.K.U. Gross,Angel Rubio

Publisher: Springer Science & Business Media

ISBN: 3642235182

Category: Science

Page: 559

View: 6128

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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.” Amazon.com, October 15, 2008, David Tempel (Cambridge, MA)
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Computational Methods in Catalysis and Materials Science

An Introduction for Scientists and Engineers

Author: Rutger A. van Santen,Philippe Sautet

Publisher: John Wiley & Sons

ISBN: 3527802665

Category: Technology & Engineering

Page: 472

View: 7250

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This practical guide describes the basic computational methodologies for catalysis and materials science at an introductory level, presenting the methods with relevant applications, such as spectroscopic properties, chemical reactivity and transport properties of catalytically interesting materials. Edited and authored by internationally recognized scientists, the text provides examples that may be considered and followed as state-of-the art.
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Density-Functional Methods for Excited States

Author: Nicolas Ferré,Michael Filatov,Miquel Huix-Rotllant

Publisher: Springer

ISBN: 3319220810

Category: Science

Page: 481

View: 905

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The series Topics in Current Chemistry presents critical reviews of the present and future trends in modern chemical research. The scope of coverage is all areas of chemical science including the interfaces with related disciplines such as biology, medicine and materials science. The goal of each thematic volume is to give the non-specialist reader, whether in academia or industry, a comprehensive insight into an area where new research is emerging which is of interest to a larger scientific audience. Each review within the volume critically surveys one aspect of that topic and places it within the context of the volume as a whole. The most significant developments of the last 5 to 10 years are presented using selected examples to illustrate the principles discussed. The coverage is not intended to be an exhaustive summary of the field or include large quantities of data, but should rather be conceptual, concentrating on the methodological thinking that will allow the non-specialist reader to understand the information presented. Contributions also offer an outlook on potential future developments in the field. Review articles for the individual volumes are invited by the volume editors. Readership: research chemists at universities or in industry, graduate students
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Density Functional Theory

Author: Daniel Glossman-Mitnik

Publisher: BoD – Books on Demand

ISBN: 178985167X

Category: Science

Page: 166

View: 2332

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Density Functional Theory (or DFT for short) is a potent methodology useful for calculating and understanding the molecular and electronic structure of atoms, molecules, clusters, and solids. Its use relies not only in the ability to calculate the molecular properties of the species of interest but also provides interesting concepts that allow a better comprehension of the chemical reactivity of the studied systems. This book represents an attempt to present examples on the utility of DFT for the understanding of the chemical reactivity through descriptors that constitute the basis of the so called Conceptual DFT (sometimes also named as Chemical Reactivity Theory) as well as the application of the theory and its related computational procedures in the determination of the molecular properties of different systems of academic and industrial interest.
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A Primer in Density Functional Theory

Author: Carlos Fiolhais,Fernando Nogueira,Miguel A.L. Marques

Publisher: Springer

ISBN: 3540370722

Category: Science

Page: 258

View: 5690

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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.
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Extended Density Functionals in Nuclear Structure Physics

Author: G. A. Lalazissis,Peter Ring,D. Vretenar

Publisher: Springer Science & Business Media

ISBN: 9783540210306

Category: Science

Page: 378

View: 9275

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The experimental and theoretical investigation of nuclei far from the valley of beta-stability is the main subject of modern nuclear structure research. Although the most successful nuclear structure models are purely phenomenological, they nevertheless exploit basic properties of QCD at low energies. This book focuses on the current efforts to bridge the gap between phenomenology and the principles derived from QCD using the extended density functional approach which is based on the successful DFT methods to tackle similarly complex interacting systems in molecular and condensed matter physics. Conceived as a series of pedagogical lectures, this volume addresses researchers in the field as well as postgraduate students and non-specialized scientists from related areas who seek a high-level but accessible introduction to the subject.
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Density Functional Theory

An Advanced Course

Author: Eberhard Engel,Reiner M. Dreizler

Publisher: Springer Science & Business Media

ISBN: 9783642140907

Category: Science

Page: 531

View: 5102

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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.
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Frontiers and Challenges in Warm Dense Matter

Author: Frank Graziani,Michael P. Desjarlais,Ronald Redmer,Samuel B. Trickey

Publisher: Springer Science & Business

ISBN: 3319049127

Category: Computers

Page: 282

View: 6484

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Warm Dense Matter (WDM) occupies a loosely defined region of phase space intermediate between solid, liquid, gas, and plasma, and typically shares characteristics of two or more of these phases. WDM is generally associated with the combination of strongly coupled ions and moderately degenerate electrons, and careful attention to quantum physics and electronic structure is essential. The lack of a small perturbation parameter greatly limits approximate attempts at its accurate description. Since WDM resides at the intersection of solid state and high energy density physics, many high energy density physics (HEDP) experiments pass through this difficult region of phase space. Thus, understanding and modeling WDM is key to the success of experiments on diverse facilities. These include the National Ignition Campaign centered on the National Ignition Facility (NIF), pulsed-power driven experiments on the Z machine, ion-beam-driven WDM experiments on the NDCX-II, and fundamental WDM research at the Linear Coherent Light Source (LCLS). Warm Dense Matter is also ubiquitous in planetary science and astrophysics, particularly with respect to unresolved questions concerning the structure and age of the gas giants, the nature of exosolar planets, and the cosmochronology of white dwarf stars. In this book we explore established and promising approaches to the modeling of WDM, foundational issues concerning the correct theoretical description of WDM, and the challenging practical issues of numerically modeling strongly coupled systems with many degrees of freedom.
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Density Functionals: Theory and Applications

Proceedings of the Tenth Chris Engelbrecht Summer School in Theoretical Physics Held at Meerensee, near Cape Town, South Africa, 19–29 January 1997

Author: Daniel Joubert

Publisher: Springer

ISBN: 3540639373

Category: Science

Page: 196

View: 9139

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This book is an excellent introduction to density functional theory for electrons. Largely written in review style, it will also serve as an excellent overview of recent developments. Nonrelativistic and relativistic approaches are discussed and conventional ground-state as well as polarization density functional and time-dependent density functional formalisms are introduced. A careful discussion of the exchange-correlation functional and approximations is presented and a chapter is devoted to an analysis of hybrid wavefunction/density-functional approximations.
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