A Chemists Guide To Density Functional Theory PDF Download
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Author | : Wolfram Koch |
Publisher | : John Wiley & Sons |
Total Pages | : 313 |
Release | : 2015-11-18 |
Genre | : Science |
ISBN | : 3527802819 |
Download A Chemist's Guide to Density Functional Theory Book in PDF, ePub and Kindle
"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 | : Wolfram Koch |
Publisher | : Wiley-VCH |
Total Pages | : 313 |
Release | : 2020-02-04 |
Genre | : Science |
ISBN | : 9783527616213 |
Download A Chemist's Guide to Density Functional Theory Book in PDF, ePub and Kindle
""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.
Author | : KOCH. |
Publisher | : |
Total Pages | : |
Release | : 2012 |
Genre | : |
ISBN | : 9783527330881 |
Download CHEMIST'S GUIDE TO DENSITY FUNCTIONAL THEORY 3E. Book in PDF, ePub and Kindle
Author | : Robert G. Parr |
Publisher | : Oxford University Press |
Total Pages | : 344 |
Release | : 1994-05-26 |
Genre | : Science |
ISBN | : 0195357736 |
Download Density-Functional Theory of Atoms and Molecules Book in PDF, ePub and Kindle
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 | : Carsten Ullrich |
Publisher | : Oxford University Press |
Total Pages | : 541 |
Release | : 2012 |
Genre | : Science |
ISBN | : 0199563020 |
Download Time-Dependent Density-Functional Theory Book in PDF, ePub and Kindle
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.
Author | : W. Koch |
Publisher | : |
Total Pages | : 400 |
Release | : 2008-08-01 |
Genre | : |
ISBN | : 9783527306466 |
Download A Chemists Guide to Density Functional Theory 3e Book in PDF, ePub and Kindle
This popular guide to DFT is now completely updated and revised. After providing an overview of the theoretical background, a wide range of applications are discussed. A series of worked examples show how the theory is applied in practice. A CD with the ORCA program is included.
Author | : P. Politzer |
Publisher | : Elsevier |
Total Pages | : 404 |
Release | : 1995-01-27 |
Genre | : Science |
ISBN | : 9780080536705 |
Download Modern Density Functional Theory: A Tool For Chemistry Book in PDF, ePub and Kindle
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 | : David S. Sholl |
Publisher | : John Wiley & Sons |
Total Pages | : 252 |
Release | : 2011-09-20 |
Genre | : Science |
ISBN | : 1118211049 |
Download Density Functional Theory Book in PDF, ePub and Kindle
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 | : David Young |
Publisher | : John Wiley & Sons |
Total Pages | : 408 |
Release | : 2004-04-07 |
Genre | : Science |
ISBN | : 0471458430 |
Download Computational Chemistry Book in PDF, ePub and Kindle
A practical, easily accessible guide for bench-top chemists, thisbook focuses on accurately applying computational chemistrytechniques to everyday chemistry problems. Provides nonmathematical explanations of advanced topics incomputational chemistry. Focuses on when and how to apply different computationaltechniques. Addresses computational chemistry connections to biochemicalsystems and polymers. Provides a prioritized list of methods for attacking difficultcomputational chemistry problems, and compares advantages anddisadvantages of various approximation techniques. Describes how the choice of methods of software affectsrequirements for computer memory and processing time.
Author | : Delano Pun Chong |
Publisher | : World Scientific |
Total Pages | : 432 |
Release | : 1995 |
Genre | : Technology & Engineering |
ISBN | : 9810248253 |
Download Recent Advances in Density Functional Methods Book in PDF, ePub and Kindle
In the last few years, much attention has been given by theoretical chemists to the development of more accurate model functionals and faster computational techniques including excited electronic states. The 8th International Conference on the Applications of Density Functional Theory to Chemistry and Physics, held in Rome, Italy, on 6-10 September 1999, gathered chemists and physicists to present and discuss state-of-the-art methodological developments and applications of density functional theory (DFT) to increasingly complex systems. The scientists shared their knowledge and experience in DFT, enabling them to face the challenges posed by the needs of high level modeling and simulation in their disciplines. The meeting was opened with an exciting lecture delivered by Nobel laureate W Kohn. The growing use of DFT in studying organic, inorganic and organometallic molecules, clusters and solids provided the basis for the success of the conference, whose main contributions are collected in this invaluable book.