Designing meaningful density functional theory Rex W. These few examples reflect the fact that practical applications of quantum theory are actually based on more Theory Comput. Sholl, J.
Physical Review B. Density Functional Theory. Jones, R. Sholl, D. Modern quantum chemistry: introduction to advanced electronic structure theory. Szabo and N. Ostlund; Dover, Practical strategies for electronic structure calculation. Density functional theory : a practical introduction. Wiley, New Jersey DFT study of solvent effects for KGaA, Weinheim. This book is a guide for researchers, academics and experimentalists who wish to explore density functional theory DFT on selected molecular systems.
Sousa, P. Fernandes, M. Ramos, General performance of density functionals, J. A chemist's guide to density functional theory. Second ed. Wiley, Hoboken, N. Song, E. Wiley, Hoboken Although the theoretical underpinnings of DFTare quite complicated, this book demonstrates that the basicconcepts underlying the calculations are simple enough to beunderstood by anyone with a background in chemistry, physics,engineering, or mathematics.
The authors show how the widespreadavailability of powerful DFT codes makes it possible for studentsand researchers to apply this important computational technique toa broad range of fundamental and applied problems. Theauthors have many years of experience introducing DFT to studentsfrom a variety of backgrounds. The book therefore offers severalfeatures that have proven to be helpful in enabling students tomaster the subject, including: Problem sets in each chapter that give readers the opportunityto test their knowledge by performing their own calculations Worked examples that demonstrate how DFT calculations are usedto solve real-world problems Further readings listed in each chapter enabling readers toinvestigate specific topics in greater depth This text is written at a level suitable for individuals from avariety of scientific, mathematical, and engineering backgrounds.
No previous experience working with DFT calculations is needed. Author : Carsten A. TDDFT has become the leading method for calculating excitation energies and optical properties of large molecules, with accuracies that rival traditional wave-function based methods, but at a fraction of the computational cost.
This book is the first graduate-level text on the concepts and applications of TDDFT, including many examples and exercises, and extensive coverage of the literature. Among the more advanced topics are time-dependent current-density-functional theory, orbital functionals, and many-body theory.
Many applications are discussed, including molecular excitations, ultrafast and strong-field phenomena, excitons in solids, van der Waals interactions, nanoscale transport, and molecular dynamics. 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. 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. 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.
Author : Abby L. This volume, like those prior to it, features chapters by experts in various fields of computational chemistry. 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.
Author : Richard M. Many properties of materials can be determined from the fundamental equations, and electronic structure theory is now an integral part of research in physics, chemistry, materials science and other fields. This book provides a unified exposition of the theory and methods, with emphasis on understanding each essential component. New in the second edition are recent advances in density functional theory, an introduction to Berry phases and topological insulators explained in terms of elementary band theory, and many new examples of applications.
Graduate students and research scientists will find careful explanations with references to original papers, pertinent reviews, and accessible books. Who People and organizations associated with either the creation of this book or its content. Authors Sholl, D. Steckel, J. Sponsor United States. Office of the Assistant Secretary for Fossil Energy. About Browse this Partner. What Descriptive information to help identify this book.
Language English. Item Type Book. Identifier Unique identifying numbers for this book in the Digital Library or other systems. Report No. Collections This book is part of the following collection of related materials. About Browse this Collection. Digital Files 1 image file available in multiple sizes 1 file. When Dates and time periods associated with this book. Creation Date January 1, Description Last Updated May 7, , p.
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