Modern Density Functional Theory A Tool For Chemistry

Author : P. Politzer,Jorge M. Seminario
Publisher : Elsevier
Page : 404 pages
File Size : 52,8 Mb
Release : 1995-01-27
Category : Science
ISBN : 0080536700

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Modern Density Functional Theory: A Tool For Chemistry by P. Politzer,Jorge M. Seminario Pdf

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.

Author : Jorge M. Seminario
Publisher : Elsevier
Page : 835 pages
File Size : 45,5 Mb
Release : 1996-11-18
Category : Science
ISBN : 0080540392

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Recent Developments and Applications of Modern Density Functional Theory by Jorge M. Seminario Pdf

The present status of Density Functional Theory (DFT), which has evolved as the main technique for the study of matter at the atomistic level, is described in this volume. Knowing the behavior of atoms and molecules provides a sure avenue for the design of new materials with specific features and properties in many areas of science and technology. A technique based on purely first principles allowing large savings in time and money greatly benefits the specialist or designer of new materials. The range of areas where DFT is applied has expanded and continues to do so. Any area where a molecular system is the center of attention can be studied using DFT.The scope of the 22 chapters in this book amply testifies to this.

Author : Nikolas Kaltsoyannis,John E. McGrady
Publisher : Springer Science & Business Media
Page : 210 pages
File Size : 52,8 Mb
Release : 2004-09-14
Category : Science
ISBN : 3540218602

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Principles and Applications of Density Functional Theory in Inorganic Chemistry I by Nikolas Kaltsoyannis,John E. McGrady Pdf

It is difficult to overestimate the impact that density functional theory has had on computational quantum chemistry over the last two decades. Indeed, this period has seen it grow from little more than a theoreticalcuriosity to become a central tool in the computational chemist s armoury. Arguably no area of ch- istry has benefited more from the meteoric rise in density functional theory than inorganic chemistry. the ability to obtainreliable results in feasible ti- scales on systems containing heavy elements such as the d and f transition - tals has led to an enormous growth in computational inorganic chemistry. The inorganic chemical literature reflects this growth; it is almost impossible to open a modern inorganic chemistry journal without finding several papers devoted exclusively or in part to density functional theory calculations. The real imp- tance of the rise in density functional theory in inorganic chemistry is undou- edly the much closer synergy between theory and experiment than was p- viously posible. In these volumes, world-leading researchers describe recent developments in the density functional theory and its applications in modern inorganic and b- inorganic chemistry. These articles address key issues key issues in both sol- state and molecular inorganic chemistry, such as spectroscopy, mechanisms, catalysis, bonding and magnetism. The articles in volume I are more focussed on advances in density functional methodogy, while those in Volume II deal more with applications, although this is by no means a rigid distinction.

Author : David S. Sholl,Janice A. Steckel
Publisher : John Wiley & Sons
Page : 252 pages
File Size : 41,5 Mb
Release : 2011-09-20
Category : Science
ISBN : 9781118211045

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Density Functional Theory by David S. Sholl,Janice A. Steckel Pdf

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 : Jan K. Labanowski,Jan W. Andzelm
Publisher : Springer Science & Business Media
Page : 444 pages
File Size : 49,8 Mb
Release : 2012-12-06
Category : Science
ISBN : 9781461231363

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Density Functional Methods in Chemistry by Jan K. Labanowski,Jan W. Andzelm Pdf

Predicting molecular structure and energy and explaining the nature of bonding are central goals in quantum chemistry. With this book, the editors assert that the density functional (DF) method satisfies these goals and has come into its own as an advanced method of computational chemistry. The wealth of applications presented in the book, ranging from solid state sys tems and polymers to organic and organo-metallic molecules, metallic clus ters, and biological complexes, prove that DF is becoming a widely used computational tool in chemistry. Progress in the methodology and its imple mentation documented by the contributions in this book demonstrate that DF calculations are both accurate and efficient. In fact, the results of DF calculations may pleasantly surprise many chem ists. Even the simplest approximation of DF, the local spin density method (LSD), yields molecular structures typical of ab initio correlated methods. The next level of theory, the nonlocal spin density method, predicts the energies of molecular processes within a few kcallmol or less. Like the Hartree-Fock (HF) and configuration interaction (CI) methods, the DF method is based only on fundamental physical constants. Therefore, it does not require semiempirical parameters and can be applied to any molecular system and to metallic phases. However, DF's greatest advantage is that it can be applied to much larger systems than those approachable by tradition al ab initio methods, especially when compared with correlated ab initio methods.

Author : N. Kaltsoyannis,J.E. McGrady
Publisher : Springer
Page : 244 pages
File Size : 48,9 Mb
Release : 2004-08-19
Category : Science
ISBN : 9783540409663

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Principles and Applications of Density Functional Theory in Inorganic Chemistry II by N. Kaltsoyannis,J.E. McGrady Pdf

It is difficult to overestimate the impact that density functional theory has had on computational quantum chemistry over the last two decades. Indeed, this period has seen it grow from little more than a theoreticalcuriosity to become a central tool in the computational chemist s armoury. Arguably no area of ch- istry has benefited more from the meteoric rise in density functional theory than inorganic chemistry. the ability to obtainreliable results in feasible ti- scales on systems containing heavy elements such as the d and f transition - tals has led to an enormous growth in computational inorganic chemistry. The inorganic chemical literature reflects this growth; it is almost impossible to open a modern inorganic chemistry journal without finding several papers devoted exclusively or in part to density functional theory calculations. The real imp- tance of the rise in density functional theory in inorganic chemistry is undou- edly the much closer synergy between theory and experiment than was p- viously posible. In these volumes, world-leading researchers describe recent developments in the density functional theory and its applications in modern inorganic and b- inorganic chemistry. These articles address key issues key issues in both sol- state and molecular inorganic chemistry, such as spectroscopy, mechanisms, catalysis, bonding and magnetism. The articles in volume I are more focussed on advances in density functional methodogy, while those in Volume II deal more with applications, although this is by no means a rigid distinction.

Author : Wolfram Koch,Max C. Holthausen
Publisher : John Wiley & Sons
Page : 313 pages
File Size : 42,7 Mb
Release : 2015-11-18
Category : Science
ISBN : 9783527802814

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A Chemist's Guide to Density Functional Theory by Wolfram Koch,Max C. Holthausen Pdf

"Chemists familiar with conventional quantum mechanics will applaud and benefit greatly from this particularly instructive, thorough and clearly written exposition of density functional theory: its basis, concepts, terms, implementation, and performance in diverse applications. Users of DFT for structure, energy, and molecular property computations, as well as reaction mechanism studies, are guided to the optimum choices of the most effective methods. Well done!" Paul von Ragué Schleyer "A conspicuous hole in the computational chemist's library is nicely filled by this book, which provides a wide-ranging and pragmatic view of the subject.[...It] should justifiably become the favorite text on the subject for practioneers who aim to use DFT to solve chemical problems." J. F. Stanton, J. Am. Chem. Soc. "The authors' aim is to guide the chemist through basic theoretical and related technical aspects of DFT at an easy-to-understand theoretical level. They succeed admirably." P. C. H. Mitchell, Appl. Organomet. Chem. "The authors have done an excellent service to the chemical community. [...] A Chemist's Guide to Density Functional Theory is exactly what the title suggests. It should be an invaluable source of insight and knowledge for many chemists using DFT approaches to solve chemical problems." M. Kaupp, Angew. Chem.

Author : N. Kaltsoyannis,J.E. McGrady
Publisher : Springer
Page : 244 pages
File Size : 42,6 Mb
Release : 2004-09-14
Category : Science
ISBN : 3540218610

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Principles and Applications of Density Functional Theory in Inorganic Chemistry II by N. Kaltsoyannis,J.E. McGrady Pdf

It is difficult to overestimate the impact that density functional theory has had on computational quantum chemistry over the last two decades. Indeed, this period has seen it grow from little more than a theoreticalcuriosity to become a central tool in the computational chemist s armoury. Arguably no area of ch- istry has benefited more from the meteoric rise in density functional theory than inorganic chemistry. the ability to obtainreliable results in feasible ti- scales on systems containing heavy elements such as the d and f transition - tals has led to an enormous growth in computational inorganic chemistry. The inorganic chemical literature reflects this growth; it is almost impossible to open a modern inorganic chemistry journal without finding several papers devoted exclusively or in part to density functional theory calculations. The real imp- tance of the rise in density functional theory in inorganic chemistry is undou- edly the much closer synergy between theory and experiment than was p- viously posible. In these volumes, world-leading researchers describe recent developments in the density functional theory and its applications in modern inorganic and b- inorganic chemistry. These articles address key issues key issues in both sol- state and molecular inorganic chemistry, such as spectroscopy, mechanisms, catalysis, bonding and magnetism. The articles in volume I are more focussed on advances in density functional methodogy, while those in Volume II deal more with applications, although this is by no means a rigid distinction.

Author : Delano Pun Chong
Publisher : World Scientific
Page : 436 pages
File Size : 52,8 Mb
Release : 1995
Category : Science
ISBN : 9810224427

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Recent Advances in Density Functional Methods by Delano Pun Chong Pdf

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 volume contains ten contributions from active workers in DFT, covering topics from basic principles to methodology to applications. In the Foreword, Prof Walter Kohn gives his perspective on the recent advances in DFT. Because DFT is being developed in so many different directions, no single volume can provide a complete review of DFT. However, this volume will help both beginners and experimentalists to read the growing DFT literature more easily.

Author : Wei Hu,Mohan Chen
Publisher : Frontiers Media SA
Page : 116 pages
File Size : 40,5 Mb
Release : 2021-09-13
Category : Science
ISBN : 9782889713004

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Advances in Density Functional Theory and Beyond for Computational Chemistry by Wei Hu,Mohan Chen Pdf

Author : Gang Yang
Publisher : BoD – Books on Demand
Page : 274 pages
File Size : 43,5 Mb
Release : 2018-05-16
Category : Science
ISBN : 9781789231328

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Density Functional Calculations by Gang Yang Pdf

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.

Author : Trygve Helgaker,Poul Jorgensen,Jeppe Olsen
Publisher : Wiley-Blackwell
Page : 376 pages
File Size : 54,9 Mb
Release : 2016-06-10
Category : Electronic
ISBN : 1118941349

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Density-Functional Theory by Trygve Helgaker,Poul Jorgensen,Jeppe Olsen Pdf

Density–functional theory (DFT) is a computational modelling tool used to describe molecules and materials. Different functions are used to determine the properties of electrons and molecules in solids. It is the most widely used method in electronic structure calculations in chemistry, material sciences and physics. Density–Functional Theory: A Convex Treatment gives an introduction to the more mathematical aspects of density–functional theory, allowing a larger group of theoretical chemists and physicists to obtain a full understanding of the theoretical foundation of DFT. Relevant mathematical apparatus, including functional and convex analysis, are introduced and developed before being applied in the subsequent chapter, allowing readers to develop their foundation of DFT. Recent mathematical developments which allow the simplifications of many original proofs while providing significant new insights, are also presented. Topics covered include: Hohenberg–Kohn theory Vector spaces and linear functionals Convex sets and their separation Lieb constrained–search theory Convex conjugation and duality Grand canonical ensembles Thomas–Fermi theory The adiabatic connection Scaling relations Exercises and detailed solutions can be found throughout the book. Density–Functional Theory: A Convex Treatment will provide a consistent and focused description of the fundamentals of DFT, making the important fundamental facts about DFT more accessible to graduate students in electronic structure theory, researchers in chemistry, physics, and materials science as well as theoretical chemists.

Author : Nicolas Ferré,Michael Filatov,Miquel Huix-Rotllant
Publisher : Springer
Page : 481 pages
File Size : 46,6 Mb
Release : 2015-08-26
Category : Science
ISBN : 9783319220819

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Density-Functional Methods for Excited States by Nicolas Ferré,Michael Filatov,Miquel Huix-Rotllant Pdf

The series Topics in Current Chemistry presents critical reviews of the present and future trends in modern chemical research. The scope of coverage is all areas of chemical science including the interfaces with related disciplines such as biology, medicine and materials science. The goal of each thematic volume is to give the non-specialist reader, whether in academia or industry, a comprehensive insight into an area where new research is emerging which is of interest to a larger scientific audience. Each review within the volume critically surveys one aspect of that topic and places it within the context of the volume as a whole. The most significant developments of the last 5 to 10 years are presented using selected examples to illustrate the principles discussed. The coverage is not intended to be an exhaustive summary of the field or include large quantities of data, but should rather be conceptual, concentrating on the methodological thinking that will allow the non-specialist reader to understand the information presented. Contributions also offer an outlook on potential future developments in the field. Review articles for the individual volumes are invited by the volume editors. Readership: research chemists at universities or in industry, graduate students

Author : Daniel Glossman-Mitnik
Publisher : BoD – Books on Demand
Page : 168 pages
File Size : 43,5 Mb
Release : 2019-01-30
Category : Science
ISBN : 9781789851670

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Density Functional Theory by Daniel Glossman-Mitnik Pdf

Density Functional Theory (or DFT for short) is a potent methodology useful for calculating and understanding the molecular and electronic structure of atoms, molecules, clusters, and solids. 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.

Author : Swapan Kumar Ghosh,Pratim Kumar Chattaraj
Publisher : CRC Press
Page : 501 pages
File Size : 54,7 Mb
Release : 2013-02-26
Category : Science
ISBN : 9781466505285

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Concepts and Methods in Modern Theoretical Chemistry by Swapan Kumar Ghosh,Pratim Kumar Chattaraj Pdf

Concepts and Methods in Modern Theoretical Chemistry: Electronic Structure and Reactivity, the first book in a two-volume set, focuses on the structure and reactivity of systems and phenomena. A new addition to the series Atoms, Molecules, and Clusters, this book offers chapters written by experts in their fields. It enables readers to learn how concepts from ab initio quantum chemistry and density functional theory (DFT) can be used to describe, understand, and predict electronic structure and chemical reactivity. This book covers a wide range of subjects, including discussions on the following topics: DFT, particularly the functional and conceptual aspects Excited states, molecular electrostatic potentials, and intermolecular interactions General theoretical aspects and application to molecules Clusters and solids, electronic stress, and electron affinity difference The information theory and the virial theorem New periodic tables The role of the ionization potential Although most of the chapters are written at a level that is accessible to a senior graduate student, experienced researchers will also find interesting new insights in these experts’ perspectives. This comprehensive book provides an invaluable resource toward understanding the whole gamut of atoms, molecules, and clusters.