Density Functional Theory in Quantum Chemistry PDF Download
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Author: Takao Tsuneda
Publisher: Springer Science & Business Media
ISBN: 4431548254
Category : Science
Languages : en
Pages : 207
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Book Description
In this book, density functional theory (DFT) is introduced within the overall context of quantum chemistry. DFT has become the most frequently used theory in quantum chemistry calculations. However, thus far, there has been no book on the fundamentals of DFT that uses the terminology and methodology of quantum chemistry, which is familiar to many chemists, including experimentalists. This book first reviews the basic concepts and historical background of quantum chemistry and then explains those of DFT, showing how the latter fits into the bigger picture. Recent interesting topics of DFT in chemistry are also targeted. In particular, the physical meanings of state-of-the-art exchange-correlation functionals and their corrections are described in detail. Owing to its unconventionality, this book is certain to be of great interest not only to chemists but also to solid state physicists.
Author: Takao Tsuneda
Publisher: Springer Science & Business Media
ISBN: 4431548254
Category : Science
Languages : en
Pages : 207
Get Book Here
Book Description
In this book, density functional theory (DFT) is introduced within the overall context of quantum chemistry. DFT has become the most frequently used theory in quantum chemistry calculations. However, thus far, there has been no book on the fundamentals of DFT that uses the terminology and methodology of quantum chemistry, which is familiar to many chemists, including experimentalists. This book first reviews the basic concepts and historical background of quantum chemistry and then explains those of DFT, showing how the latter fits into the bigger picture. Recent interesting topics of DFT in chemistry are also targeted. In particular, the physical meanings of state-of-the-art exchange-correlation functionals and their corrections are described in detail. Owing to its unconventionality, this book is certain to be of great interest not only to chemists but also to solid state physicists.
Author: Robert G. Parr
Publisher: Oxford University Press
ISBN: 0195357736
Category : Science
Languages : en
Pages : 344
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Book Description
This book is a rigorous, unified account of the fundamental principles of the density-functional theory of the electronic structure of matter and its applications to atoms and molecules. Containing a detailed discussion of the chemical potential and its derivatives, it provides an understanding of the concepts of electronegativity, hardness and softness, and chemical reactivity. Both the Hohenberg-Kohn-Sham and the Levy-Lieb derivations of the basic theorems are presented, and extensive references to the literature are included. Two introductory chapters and several appendices provide all the background material necessary beyond a knowledge of elementary quantum theory. The book is intended for physicists, chemists, and advanced students in chemistry.
Author: David S. Sholl
Publisher: John Wiley & Sons
ISBN: 1118211049
Category : Science
Languages : en
Pages : 252
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Book Description
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.
Author: Leticia González
Publisher: John Wiley & Sons
ISBN: 1119417759
Category : Science
Languages : en
Pages : 52
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Book Description
An introduction to the rapidly evolving methodology of electronic excited states For academic researchers, postdocs, graduate and undergraduate students, Quantum Chemistry and Dynamics of Excited States: Methods and Applications reports the most updated and accurate theoretical techniques to treat electronic excited states. From methods to deal with stationary calculations through time-dependent simulations of molecular systems, this book serves as a guide for beginners in the field and knowledge seekers alike. Taking into account the most recent theory developments and representative applications, it also covers the often-overlooked gap between theoretical and computational chemistry. An excellent reference for both researchers and students, Excited States provides essential knowledge on quantum chemistry, an in-depth overview of the latest developments, and theoretical techniques around the properties and nonadiabatic dynamics of chemical systems. Readers will learn: ● Essential theoretical techniques to describe the properties and dynamics of chemical systems ● Electronic Structure methods for stationary calculations ● Methods for electronic excited states from both a quantum chemical and time-dependent point of view ● A breakdown of the most recent developments in the past 30 years For those searching for a better understanding of excited states as they relate to chemistry, biochemistry, industrial chemistry, and beyond, Quantum Chemistry and Dynamics of Excited States provides a solid education in the necessary foundations and important theories of excited states in photochemistry and ultrafast phenomena.
Author: Eberhard Engel
Publisher: Springer Science & Business Media
ISBN: 3642140904
Category : Science
Languages : en
Pages : 543
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Book Description
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.
Author: Viraht Sahni
Publisher: Springer Science & Business Media
ISBN: 9783540408840
Category : Computers
Languages : en
Pages : 284
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Book Description
Quantal density functional theory (Q-DFT) is a new local effective potential energy theory of the electronic structure of matter. It is a description in terms of classical fields that pervade all space, and their quantal sources. The fields, which are explicitly defined, are separately representative of the many-body electron correlations present in such a description, namely, those due to the Pauli exclusion principle, Coulomb repulsion, correlation-kinetic, and correlation-current-density effects. The book further describes Schrödinger theory from the new perspective of fields and quantal sources. It also explains the physics underlying the functionals and functional derivatives of traditional DFT.
Author: Delano Pun Chong
Publisher: World Scientific
ISBN: 9814497347
Category : Science
Languages : en
Pages : 340
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Book Description
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.
Author: Carlos Fiolhais
Publisher: Springer Science & Business Media
ISBN: 3540030832
Category : Science
Languages : en
Pages : 290
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Book Description
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.
Author: Reiner M. Dreizler
Publisher: Springer Science & Business Media
ISBN: 3642861059
Category : Science
Languages : en
Pages : 312
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Book Description
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.
Author: Gang Yang
Publisher: BoD – Books on Demand
ISBN: 1789231329
Category : Science
Languages : en
Pages : 274
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Book Description
Density functional theory (DFT) ranks as the most widely used quantum mechanical method and plays an increasingly larger role in a number of disciplines such as chemistry, physics, material, biology, and pharmacy. 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." I would like to express my sincere gratitude to all contributors and recommend this book to both beginners and experienced researchers.
