Density Functional Theory

Author: David Sholl
Publisher: John Wiley & Sons
ISBN: 9781118211045
Release Date: 2011-09-20
Genre: Science

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.

Time Dependent Density Functional Theory

Author: Carsten Ullrich
Publisher: Oxford University Press
ISBN: 9780199563029
Release Date: 2012
Genre: Science

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.

A Primer in Density Functional Theory

Author: Carlos Fiolhais
Publisher: Springer Science & Business Media
ISBN: 9783540030836
Release Date: 2003-06-11
Genre: Science

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.

Density Functional Theory

Author: Eberhard Engel
Publisher: Springer Science & Business Media
ISBN: 3642140904
Release Date: 2011-02-14
Genre: Science

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.

Reviews in Computational Chemistry

Author: Abby L. Parrill
Publisher: John Wiley & Sons
ISBN: 9781119157564
Release Date: 2016-03-09
Genre: Science

The Reviews in Computational Chemistry series brings together leading authorities in the field to teach the newcomer and update the expert on topics centered on molecular modeling, such as computer-assisted molecular design (CAMD), quantum chemistry, molecular mechanics and dynamics, and quantitative structure-activity relationships (QSAR). This volume, like those prior to it, features chapters by experts in various fields of computational chemistry. Topics in Volume 29 include: Noncovalent Interactions in Density-Functional Theory Long-Range Inter-Particle Interactions: Insights from Molecular Quantum Electrodynamics (QED) Theory Efficient Transition-State Modeling using Molecular Mechanics Force Fields for the Everyday Chemist Machine Learning in Materials Science: Recent Progress and Emerging Applications Discovering New Materials via a priori Crystal Structure Prediction Introduction to Maximally Localized Wannier Functions Methods for a Rapid and Automated Description of Proteins: Protein Structure, Protein Similarity, and Protein Folding

Modern Density Functional Theory A Tool For Chemistry

Author: P. Politzer
Publisher: Elsevier
ISBN: 0080536700
Release Date: 1995-01-27
Genre: Science

Density Functional Theory (DFT) is currently receiving a great deal of attention as chemists come to realize its important role as a tool for chemistry. This book covers the theoretical principles of DFT, and details its application to several contemporary problems. All current techniques are covered, many are critically assessed, and some proposals for the future are reviewed. The book demonstrates that DFT is a practical solution to the problems standard ab initio methods have with chemical accuracy. The book is aimed at both the theoretical chemist and the experimentalist who want to relate their experiments to the governing theory. It will prove a useful and enduring reference work.

Materials Modelling Using Density Functional Theory

Author: Feliciano Giustino
Publisher: Oxford University Press (UK)
ISBN: 9780199662449
Release Date: 2014
Genre: Science

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.

Chemical Reactivity Theory

Author: Pratim Kumar Chattaraj
Publisher: CRC Press
ISBN: 1420065440
Release Date: 2009-02-23
Genre: Science

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.

Interatomic Bonding in Solids

Author: Valim Levitin
Publisher: John Wiley & Sons
ISBN: 9783527671571
Release Date: 2013-12-05
Genre: Technology & Engineering

The connection between the quantum behavior of the structure elements of a substance and the parameters that determine the macroscopic behavior of materials has a major influence on the properties exhibited by different solids. Although quantum engineering and theory should complement each other, this is not always the case. This book aims to demonstrate how the properties of materials can be derived and predicted from the features of their structural elements, generally electrons. In a sense, electronic structure forms the glue holding solids together and it is central to determining structural, mechanical, chemical, electrical, magnetic, and vibrational properties. The main part of the book is devoted to an overview of the fundamentals of density functional theory and its applications to computational solid-state physics and chemistry. The author shows the technique for construction of models and the computer simulation methods in detail. He considers fundamentals of physical and chemical interatomic bonding in solids and analyzes the predicted theoretical outcome in comparison with experimental data. He applies first-principle simulation methods to predict the properties of transition metals, semiconductors, oxides, solid solutions, and molecular and ionic crystals. Uniquely, he presents novel theories of creep and fatigue that help to anticipate, and prevent, possibly fatal material failures. As a result, readers gain the knowledge and tools to simulate material properties and design materials with desired characteristics. Due to the interdisciplinary nature of the book, it is suitable for a variety of markets from students to engineers and researchers.

Problems in Structural Inorganic Chemistry

Author: Wai-Kee Li
Publisher: OUP Oxford
ISBN: 9780191633058
Release Date: 2012-10-11
Genre: Science

This book consists of over 300 problems (and their solutions) in structural inorganic chemistry at the senior undergraduate and beginning graduate level. The topics covered comprise Atomic and Molecular Electronic States, Atomic Orbitals, Hybrid Orbitals, Molecular Symmetry, Molecular Geometry and Bonding, Crystal Field Theory, Molecular Orbital Theory, Vibrational Spectroscopy, and Crystal Structure. The central theme running through these topics is symmetry, molecular or crystalline. The problems collected in this volume originate in examination papers and take-home assignments that have been part of the teaching of the book's two senior authors' at The Chinese University of Hong Kong over the past four decades. The authors' courses include Chemical Bonding, Elementary Quantum Chemistry, Advanced Inorganic Chemistry, X-Ray Crystallography, etc. The problems have been tested by generations of students taking these courses.

A Practical Introduction to the Simulation of Molecular Systems

Author: Martin J. Field
Publisher: Cambridge University Press
ISBN: 9781139465816
Release Date: 2007-07-19
Genre: Science

Molecular simulation is a powerful tool in materials science, physics, chemistry and biomolecular fields. This updated edition provides a pragmatic introduction to a wide range of techniques for the simulation of molecular systems at the atomic level. The first part concentrates on methods for calculating the potential energy of a molecular system, with new chapters on quantum chemical, molecular mechanical and hybrid potential techniques. The second part describes methods examining conformational, dynamical and thermodynamical properties of systems, covering techniques including geometry-optimization, normal-mode analysis, molecular dynamics, and Monte Carlo simulation. Using Python, the second edition includes numerous examples and program modules for each simulation technique, allowing the reader to perform the calculations and appreciate the inherent difficulties involved in each. This is a valuable resource for researchers and graduate students wanting to know how to use atomic-scale molecular simulations. Supplementary material, including the program library and technical information, available through

Time Dependent Density Functional Theory

Author: Miguel Marques
Publisher: Springer Science & Business Media
ISBN: 9783540354222
Release Date: 2006-08-14
Genre: Science

The year 2004 was a remarkable one for the growing ?eld of time-dependent density functional theory (TDDFT). Not only did we celebrate the 40th - niversary of the Hohenberg-Kohn paper, which had laid the foundation for ground-state density functional theory (DFT), but it was also the 20th - niversary of the work by Runge and Gross, establishing a ?rm footing for the time-dependent theory. Because the ?eld has grown to such prominence, and has spread to so many areas of science (from materials to biochemistry), we feel that a volume dedicated to TDDFT is most timely. TDDFT is based on a set of ideas and theorems quite distinct from those governingground-stateDFT, butemployingsimilar techniques.Itisfarmore than just applying ground-state DFT to time-dependent problems, as it - volves its own exact theorems and new and di?erent density functionals. Presently, themostpopularapplicationistheextractionofelectronicexcit- state properties, especially transition frequencies. By applying TDDFT after thegroundstateofamoleculehasbeenfound, wecanexploreandunderstand the complexity of its spectrum, thus providing much more information about the species. TDDFT has a especially strong impact in the photochemistry of biological molecules, where the molecules are too large to be handled by t- ditional quantum chemical methods, and are too complex to be understood with simple empirical frontier orbital theo

The Fundamentals of Density Functional Theory

Publisher: Springer Science & Business Media
ISBN: 9783322976208
Release Date: 2012-12-06
Genre: Technology & Engineering

Density functional methods form the basis of a diversified and very active area of present days computational atomic, molecular, solid state and even nuclear physics. A large number of computational physicists use these meth ods merely as a recipe, not reflecting too much upon their logical basis. One also observes, despite of their tremendeous success, a certain reservation in their acceptance on the part of the more theoretically oriented researchers in the above mentioned fields. On the other hand, in the seventies (Thomas Fermi theory) and in the eighties (Hohenberg-Kohn theory), density func tional concepts became subjects of mathematical physics. In 1994 a number of activities took place to celebrate the thirtieth an niversary of Hohenberg-Kohn-Sham theory. I took this an occassion to give lectures on density functional theory to senior students and postgraduates in the winter term of 1994, particularly focusing on the logical basis of the the ory. Preparing these lectures, the impression grew that, although there is a wealth of monographs and reviews in the literature devoted to density func tional theory, the focus is nearly always placed upon extending the practical applications of the theory and on the development of improved approxima tions. The logical foundadion of the theory is found somewhat scattered in the existing literature, and is not always satisfactorily presented. This situation led to the idea to prepare a printed version of the lecture notes, which resulted in the present text.

Practical Aspects of Computational Chemistry III

Author: Jerzy Leszczynski
Publisher: Springer Science & Business
ISBN: 9781489974457
Release Date: 2014-04-23
Genre: Science

Theoretical and Computational Chemistry research has made unparalleled advancements in understanding every expanding area of science and technology. This volume presents the state-of-the-art research and progress made by eminent researchers in the area of theoretical computational chemistry and physics. The title mirrors the name of the annual international conference “Conference on Current Trends on Computational Chemistry” (CCTCC) which has become a popular discussion ground for eminent Theoretical and Computational Chemists and has been honored by the presence of several Nobel Laureates. Practical Aspects of Computational Chemistry III is aimed at theoretical and computational chemists, physical chemists, material scientists and those who are eager to apply computational chemistry methods to problems of chemical and physical importance. The book is a valuable resource for undergraduate, graduate and PhD students as well as established researchers.

Advances in Density Functional Theory

Publisher: Academic Press
ISBN: 0080582583
Release Date: 1998-10-27
Genre: Science

Quantum mechanics can describe the detailed structure and behavior of matter, from electrons, atoms, and molecules, to the whole universe. It is one of the fields of knowledge that yield extraordinary precessions, limited only by the computational resources available. Among these methods is density functional theory (DFT), which permits one to solve the equations of quantum mechanics more efficiently than with any related method. The present volume represents the most comprehensive summary currently available in density functional theory and its applications in chemistry from atomic physics to molecular dynamics. DFT is currently being used by more than fifty percent of computational chemists.