A Primer In Density Functional Theory

Author: Carlos Fiolhais
Publisher: Springer
ISBN: 9783540370727
Size: 10.69 MB
Format: PDF
View: 90

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.

A Primer In Density Functional Theory

Author: Carlos Fiolhais
Publisher: Springer Science & Business Media
ISBN: 9783540030836
Size: 15.98 MB
Format: PDF, ePub
View: 64

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.

Materials Modelling Using Density Functional Theory

Author: Feliciano Giustino
Publisher: OUP Oxford
ISBN: 9780191639432
Size: 10.54 MB
Format: PDF, ePub
View: 73

This book is an introduction to the quantum theory of materials and first-principles computational materials modelling. It explains how to use density functional theory as a practical tool for calculating the properties of materials without using any empirical parameters. The structural, mechanical, optical, electrical, and magnetic properties of materials are described within a single unified conceptual framework, rooted in the Schrödinger equation of quantum mechanics, and powered by density functional theory. This book is intended for senior undergraduate and first-year graduate students in materials science, physics, chemistry, and engineering who are approaching for the first time the study of materials at the atomic scale. The inspiring principle of the book is borrowed from one of the slogans of the Perl programming language, 'Easy things should be easy and hard things should be possible'. Following this philosophy, emphasis is placed on the unifying concepts, and on the frequent use of simple heuristic arguments to build on one's own intuition. The presentation style is somewhat cross disciplinary; an attempt is made to seamlessly combine materials science, quantum mechanics, electrodynamics, and numerical analysis, without using a compartmentalized approach. Each chapter is accompanied by an extensive set of references to the original scientific literature and by exercises where all key steps and final results are indicated in order to facilitate learning. This book can be used either as a complement to the quantum theory of materials, or as a primer in modern techniques of computational materials modelling using density functional theory.

Density Functional Theory

Author: David Sholl
Publisher: John Wiley & Sons
ISBN: 9781118211045
Size: 16.95 MB
Format: PDF
View: 30

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.

Density Functional Theory

Author: Eberhard Engel
Publisher: Springer Science & Business Media
ISBN: 3642140904
Size: 17.29 MB
Format: PDF, ePub, Mobi
View: 54

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.

Quantum Theory

Author: Mihai V. Putz
Publisher: CRC Press
ISBN: 9781466558861
Size: 17.94 MB
Format: PDF, Kindle
View: 97

Quantum Theory: Density, Condensation, and Bonding presents in a unitary manner the main actual theories of matter, mainly the density function theory (DFT) for fermions, the Bose-Einstein condensation (BEC) for bosons, and chemical bonding as a special realization of the first two so-called mixed fermionic-bosonic states. The book covers the modern and ultimately developed quantum theories involving the key concepts of density, condensation, and bonding. The book compiles, for the first time, the density functional theory with Bose-Einstein condensation and chemical bonding theories in a fresh and novel perspective. The book introduces modern theories of matter structure and explains the nature of chemical bonds under the consecrated and ultimate quantum paradigms of molecular structure. The book is divided into three parts, one for each level of studies: Part I: Primer Density Functional Theory is suitable for undergraduate introductory courses in physics, chemistry, and the natural sciences. Part II: Primer Density Functional Bose-Einstein Condensation Theory would be suitable for graduate- or master-level courses in physics or natural sciences. Part III: Modern Quantum Theories of Chemical Bonding is written for the post-graduate, master or doctorate courses on quantum structure of molecules in chemistry or natural sciences. Thus, this book is organized as a succession of three linked courses, from undergraduate, to graduate, to postgraduate levels in modern quantum theories of many-body systems. It covers three main concepts: density, condensation, and bonding and contains the most celebrated and challenging theories of matter. The book provides a fresh perspective on the quantum theory of structure of physico-chemical systems and will show students at all levels and researchers the way for future elaboration and discoveries toward the unification of the physical and chemical concepts of matter.

Density Functional Theory

Author: Reiner M. Dreizler
Publisher: Springer Science & Business Media
ISBN: 9783642861055
Size: 10.18 MB
Format: PDF
View: 66

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.