A Primer In Density Functional Theory

Author: Carlos Fiolhais
Publisher: Springer
ISBN: 9783540370727
Size: 19.54 MB
Format: PDF, ePub
View: 78

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: 12.49 MB
Format: PDF, Mobi
View: 70

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: Oxford University Press (UK)
ISBN: 9780199662449
Size: 10.52 MB
Format: PDF
View: 44

This book is an introduction to the modern quantum theory of materials, and primarily addresses seniorundergraduate and first-year graduate students in the physical and chemical sciences, and in materials science and engineering. As advanced materials are becoming ubiquitous in every aspect of our life, the use of quantum mechanics to understand, predict, and design new materials is experiencing a fast-paced growth in academic and industrial research.Following this trend, atomistic materials modelling is becoming an important component of undergraduate science education, however there is still no book on this subject written primarily for anundergraduate readership. 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. 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 quantum mechanics.

Density Functional Theory

Author: David Sholl
Publisher: John Wiley & Sons
ISBN: 9781118211045
Size: 11.86 MB
Format: PDF, Docs
View: 68

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: Reiner M. Dreizler
Publisher: Springer Science & Business Media
ISBN: 9783642861055
Size: 18.39 MB
Format: PDF, Kindle
View: 52

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.

Chemical Reactivity Theory

Author: Pratim Kumar Chattaraj
Publisher: CRC Press
ISBN: 1420065440
Size: 18.85 MB
Format: PDF, ePub, Mobi
View: 42

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 different countries, Chemical Reactivity Theory: A Density Functional View represents the true collaborative spirit and excitement of purpose engendered by the study and use of DFT. This work instructs readers on how concepts from DFT can be used to describe, understand, and predict chemical reactivity. Prior knowledge is not required as early chapters, written by the field’s original pioneers, cover basic ground-state DFT and its extensions to time-dependent systems, excited states, and spin-polarized molecules. While the text is accessible to senior undergraduate or beginning graduate students, experienced researchers are certain to find interesting new insights in the perspectives presented by these seasoned experts. This remarkable one-of-a-kind resource— Provides authoritative accounts on aspects of the theory of chemical reactivity Describes various global reactivity descriptors, such as electronegativity, hardness, and electrophilicity Introduces and analyzes the usefulness of local reactivity descriptors such as Fukui, shape, and electron localization functions Offers an in-depth analysis of how chemical reactivity changes during different physicochemical processes or in the presence of external perturbations The book covers a gamut of related topics such as methods for determining atoms-in-molecules, population analysis, electrostatic potential, molecular quantum similarity, aromaticity, and biological activity. It also discusses the role of reactivity concepts in industrial and other practical applications. Whether you are searching for new products or new research projects, this is the ultimate guide for understanding chemical reactivity.

Quantum Theory

Author: Mihai V. Putz
Publisher: CRC Press
ISBN: 9781466558861
Size: 10.80 MB
Format: PDF, ePub, Docs
View: 86

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.