Density Functional Methods In Chemistry And Materials Science
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Density Functional Methods In Chemistry And Materials Science
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Author : Michael Springborg
language : en
Publisher: John Wiley & Sons
Release Date : 1997-09-09
Density Functional Methods In Chemistry And Materials Science written by Michael Springborg and has been published by John Wiley & Sons this book supported file pdf, txt, epub, kindle and other format this book has been release on 1997-09-09 with Science categories.
Used in materials science, physical chemistry and physics, density functional methods provide a unifying description of electronic properties applicable to all materials while also giving specific information on the system under study. A large number of very different materials and systems (atoms, molecules, macromolecules, clusters, bulk solids, surfaces and interfaces) are presently being studied with methods based on density functional formalism. Density Functional Methods in Chemistry and Materials Science reports the results of this research. This book will be of particular interest to those research materials science from a theoretical standpoint. This work will demonstrate how the formalism has become a methodology leading to useful information on structural and electronic properties of a broad range of materials.
Density Functional Theory
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Author : Eric Cancès
language : en
Publisher: Springer Nature
Release Date : 2023-07-18
Density Functional Theory written by Eric Cancès and has been published by Springer Nature this book supported file pdf, txt, epub, kindle and other format this book has been release on 2023-07-18 with Mathematics categories.
Density functional theory (DFT) provides the most widely used models for simulating molecules and materials based on the fundamental laws of quantum mechanics. It plays a central role in a huge spectrum of applications in chemistry, physics, and materials science.Quantum mechanics describes a system of N interacting particles in the physical 3-dimensional space by a partial differential equation in 3N spatial variables. The standard numerical methods thus incur an exponential increase of computational effort with N, a phenomenon known as the curse of dimensionality; in practice these methods already fail beyond N=2. DFT overcomes this problem by 1) reformulating the N-body problem involving functions of 3N variables in terms of the density, a function of 3 variables, 2) approximating it by a pioneering hybrid approach which keeps important ab initio contributions and re-models the remainder in a data-driven way. This book intends to be an accessible, yet state-of-art text on DFT for graduate students and researchers in applied and computational mathematics, physics, chemistry, and materials science. It introduces and reviews the main models of DFT, covering their derivation and mathematical properties, numerical treatment, and applications.
Recent Developments And Applications Of Modern Density Functional Theory
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Author : Jorge M. Seminario
language : en
Publisher: Elsevier
Release Date : 1996-11-18
Recent Developments And Applications Of Modern Density Functional Theory written by Jorge M. Seminario and has been published by Elsevier this book supported file pdf, txt, epub, kindle and other format this book has been release on 1996-11-18 with Science categories.
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.
Density Functional Methods For Excited States
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Author : Nicolas Ferré
language : en
Publisher: Springer
Release Date : 2015-08-26
Density Functional Methods For Excited States written by Nicolas Ferré and has been published by Springer this book supported file pdf, txt, epub, kindle and other format this book has been release on 2015-08-26 with Science categories.
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
Density Functional Theory
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Author : David S. Sholl
language : en
Publisher: John Wiley & Sons
Release Date : 2022-12-15
Density Functional Theory written by David S. Sholl and has been published by John Wiley & Sons this book supported file pdf, txt, epub, kindle and other format this book has been release on 2022-12-15 with Science categories.
Density Functional Theory A concise and rigorous introduction to the applications of DFT calculations In the newly revised second edition of Density Functional Theory: A Practical Introduction, the authors deliver a concise and easy-to-follow introduction to the key concepts and practical applications of density functional theory (DFT) with an emphasis on plane-wave DFT. The authors draw on decades of experience in the field, offering students from a variety of backgrounds a balanced approach between accessibility and rigor, creating a text that is highly digestible in its entirety. This new edition: Discusses in more detail the accuracy of DFT calculations and the choice of functionals Adds an overview of the wide range of available DFT codes Contains more examples on the use of DFT for high throughput materials calculations Puts more emphasis on computing phase diagrams and on open ensemble methods widely used in electrochemistry Is significantly extended to cover calculation beyond standard DFT, e.g., dispersion-corrected DFT, DFT+U, time-dependent DFT Perfect for graduate students and postdoctoral candidates in physics and engineering, Density Functional Theory: A Practical Introduction will also earn a place in the libraries of researchers and practitioners in chemistry, materials science, and mechanical engineering.
Computational Materials Science
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Author :
language : en
Publisher: Elsevier
Release Date : 2004-03-19
Computational Materials Science written by and has been published by Elsevier this book supported file pdf, txt, epub, kindle and other format this book has been release on 2004-03-19 with Science categories.
Computational tools have been permanently deposited into the toolbox of theoretical chemists. The impact of new computational tools can hardly be overestimated, and their presence in research and applications is overwhelming. Theoretical methods such as quantum mechanics, molecular dynamics, and statistical mechanics have been successfully used to characterize chemical systems and to design new materials, drugs, and chemicals. This volume on Computational Material Sciences covers selected examples of notable applications of computational techniques to material science. The chapters contained in this volume include discussions of the phenomenon of chaos in chemistry, reaction network analysis, and mechanisms of formation of clusters. Details of more practical applications are also included in the form of reviews of computational design of new materials and the prediction of properties and structures of well known molecular assemblies. Current developments of effective computational methods, which will help in understanding, predicting, and optimizing periodic systems, nanostructures, clusters and model surfaces are also covered in this volume. Reviews of current computational methods applied in material science Reviews of practical applications of modelling of structures and properties of materials Cluster and periodical approaches
Computational Chemistry Methodology In Structural Biology And Materials Sciences
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Author : Tanmoy Chakraborty
language : en
Publisher: CRC Press
Release Date : 2017-10-03
Computational Chemistry Methodology In Structural Biology And Materials Sciences written by Tanmoy Chakraborty and has been published by CRC Press this book supported file pdf, txt, epub, kindle and other format this book has been release on 2017-10-03 with Science categories.
Computational Chemistry Methodology in Structural Biology and Materials Sciences provides a selection of new research in theoretical and experimental chemistry, focusing on topics in the materials science and biological activity. Part 1, on Computational Chemistry Methodology in Biological Activity, of the book emphasizes presents new developments in the domain of theoretical and computational chemistry and its applications to bioactive molecules. It looks at various aspects of density functional theory and other issues. Part 2, on Computational Chemistry Methodology in Materials Science, presents informative new research on computational chemistry as applied to materials science. The wide range of topics regarding the application of theoretical and experimental chemistry and materials science and biological domain will be valuable in the context of addressing contemporary research problems.
Quantal Density Functional Theory Ii
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Author : Viraht Sahni
language : en
Publisher: Springer Science & Business Media
Release Date : 2009-10-16
Quantal Density Functional Theory Ii written by Viraht Sahni and has been published by Springer Science & Business Media this book supported file pdf, txt, epub, kindle and other format this book has been release on 2009-10-16 with Science categories.
In my original proposal to Springer for a book on Quantal Density Functional Theory, I had envisaged one that was as complete in its presentation as possible, describing the basic theory as well as the approximation methods and a host of applications. However,after workingon the bookforabout ?ve years, I realizedthat the goal was too ambitious, and that I would be writing for another ?ve years for it to be achieved. Fortunately,there was a natural breakin the material, and I proposed to my editor, Dr. Claus Ascheron, that we split the book into two components: the ?rst on the basic theoretical framework, and the second on approximation methods and applications. Dr. Ascheron consented, and I am thankful to him for agreeing to do so. Hence, we published Quantal Density Functional Theory in 2004, and are now publishing Quantal Density Functional Theory II: Approximation Methods and Applications. One signi?cant advantage of this, as it turns out, is that I have been able to incorporate in each volume the most recent understandings available. This volume, like the earlier one, is aimed at advanced undergraduates in physics and chemistry, graduate students and researchers in the ?eld. It is written in the same pedagogical style with details of all proofs and numerous ?gures provided to explain the physics. The book is independent of the ?rst volume and stands on its own. However, proofs given in the ?rst volume are not repeated here.
Time Dependent Density Functional Theory
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Author : Miguel A.L. Marques
language : en
Publisher: Springer
Release Date : 2009-09-02
Time Dependent Density Functional Theory written by Miguel A.L. Marques and has been published by Springer this book supported file pdf, txt, epub, kindle and other format this book has been release on 2009-09-02 with Science categories.
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 theory.
A Primer In Density Functional Theory
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Author : Carlos Fiolhais
language : en
Publisher:
Release Date : 2014-01-15
A Primer In Density Functional Theory written by Carlos Fiolhais and has been published by this book supported file pdf, txt, epub, kindle and other format this book has been release on 2014-01-15 with categories.