Theoretical And Computational Developments In Modern Density Functional Theory
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Theoretical And Computational Developments In Modern Density Functional Theory
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Author : Amlan Roy
language : en
Publisher: Nova Science Publishers
Release Date : 2014-05-14
Theoretical And Computational Developments In Modern Density Functional Theory written by Amlan Roy and has been published by Nova Science Publishers this book supported file pdf, txt, epub, kindle and other format this book has been release on 2014-05-14 with Density functionals categories.
Modern day's electronic structure theory of molecules, solids, materials, biomolecules, etc., heavily depends on the astounding success of density functional theory (DFT). Ever since its inception, the theory has come a long way. Despite the fact that there are many disconcerting open questions yet to be answered, it has made a remarkable impact towards our understanding of increasingly larger and complex systems. This book presents some of the exciting, important, latest developments that took place in DFT, of late. The main focus lies on theoretical, computational and conceptual aspects including formalism, algorithm etc., with some applications.
Theoretical And Computational Developments In Modern Density Functional Theory
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Author : Amlan Roy
language : en
Publisher:
Release Date : 2012
Theoretical And Computational Developments In Modern Density Functional Theory written by Amlan Roy and has been published by this book supported file pdf, txt, epub, kindle and other format this book has been release on 2012 with Density functionals categories.
Modern day's electronic structure theory of molecules, solids, materials, biomolecules, etc., heavily depends on the astounding success of density functional theory (DFT). Ever since its inception, the theory has come a long way. Despite the fact that there are many disconcerting open questions yet to be answered, it has made a remarkable impact towards our understanding of increasingly larger and complex systems. This book presents some of the exciting, important, latest developments that took place in DFT, of late. The main focus lies on theoretical, computational and conceptual aspects including formalism, algorithm etc., with some 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.
Modern Density Functional Theory A Tool For Chemistry
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Author : P. Politzer
language : en
Publisher: Elsevier
Release Date : 1995-01-27
Modern Density Functional Theory A Tool For Chemistry written by P. Politzer and has been published by Elsevier this book supported file pdf, txt, epub, kindle and other format this book has been release on 1995-01-27 with Science categories.
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.
Recent Progress In Orbital Free Density Functional Theory
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Author : Tomasz A. Wesolowski
language : en
Publisher: World Scientific
Release Date : 2013
Recent Progress In Orbital Free Density Functional Theory written by Tomasz A. Wesolowski and has been published by World Scientific this book supported file pdf, txt, epub, kindle and other format this book has been release on 2013 with Mathematics categories.
This is a comprehensive overview of state-of-the-art computational methods based on orbital-free formulation of density functional theory completed by the most recent developments concerning the exact properties, approximations, and interpretations of the relevant quantities in density functional theory.The book is a compilation of contributions stemming from a series of workshops which had been taking place since 2002. It not only chronicles many of the latest developments but also summarises some of the more significant ones. The chapters are mainly reviews of sub-domains but also include original research.
Advances In Density Functional Theory
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Author :
language : en
Publisher: Academic Press
Release Date : 1998-10-27
Advances In Density Functional Theory written by and has been published by Academic Press this book supported file pdf, txt, epub, kindle and other format this book has been release on 1998-10-27 with Science categories.
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.
Conceptual Density Functional Theory And Its Application In The Chemical Domain
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Author : Nazmul Islam
language : en
Publisher: CRC Press
Release Date : 2018-06-13
Conceptual Density Functional Theory And Its Application In The Chemical Domain written by Nazmul Islam and has been published by CRC Press this book supported file pdf, txt, epub, kindle and other format this book has been release on 2018-06-13 with Mathematics categories.
In this book, new developments based on conceptual density functional theory (CDFT) and its applications in chemistry are discussed. It also includes discussion of some applications in corrosion and conductivity and synthesis studies based on CDFT. The electronic structure principles—such as the electronegativity equalization principle, the hardness equalization principle, the electrophilicity equalization principle, and the nucleophilicity equalization principle, along studies based on these electronic structure principles—are broadly explained. In recent years some novel methodologies have been developed in the field of CDFT. These methodologies have been used to explore mutual relationships between the descriptors of CDFT, namely electronegativity, hardness, etc. The mutual relationship between the electronegativity and the hardness depend on the electronic configuration of the neutral atomic species. The volume attempts to cover almost all such methodology. Conceptual Density Function Theory and Its Application in the Chemical Domain will be an appropriate guide for research students as well as the supervisors in PhD programs. It will also be valuable resource for inorganic chemists, physical chemists, and quantum chemists. The reviews, research articles, short communications, etc., covered by this book will be appreciated by theoreticians as well as experimentalists.
Applications Of Density Functional Theory To Biological And Bioinorganic Chemistry
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Author : Mihai V. Putz
language : en
Publisher: Springer
Release Date : 2013-02-01
Applications Of Density Functional Theory To Biological And Bioinorganic Chemistry written by Mihai V. Putz and has been published by Springer this book supported file pdf, txt, epub, kindle and other format this book has been release on 2013-02-01 with Science categories.
The series Structure and Bonding publishes critical reviews on topics of research concerned with chemical structure and bonding. The scope of the series spans the entire Periodic Table and addresses structure and bonding issues associated with all of the elements. It also focuses attention on new and developing areas of modern structural and theoretical chemistry such as nanostructures, molecular electronics, designed molecular solids, surfaces, metal clusters and supramolecular structures. Physical and spectroscopic techniques used to determine, examine and model structures fall within the purview of Structure and Bonding to the extent that the focus is on the scientific results obtained and not on specialist information concerning the techniques themselves. Issues associated with the development of bonding models and generalizations that illuminate the reactivity pathways and rates of chemical processes are also relevant. The individual volumes in the series are thematic. The goal of each volume is to give the reader, whether at a university or in industry, a comprehensive overview of an area where new insights are emerging that are of interest to a larger scientific audience. Thus 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 should be presented using selected examples to illustrate the principles discussed. A description of the physical basis of the experimental techniques that have been used to provide the primary data may also be appropriate, if it has not been covered in detail elsewhere. The coverage need not be exhaustive in data, but should rather be conceptual, concentrating on the new principles being developed that will allow the reader, who is not a specialist in the area covered, to understand the data presented. Discussion of possible future research directions in the area is welcomed. Review articles for the individual volumes are invited by the volume editors. Readership: research scientists at universities or in industry, graduate students Special offer For all customers who have a standing order to the print version of Structure and Bonding, we offer free access to the electronic volumes of the Series published in the current year via SpringerLink.
Recent Advances In Density Functional Methods
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Author : Delano Pun Chong
language : en
Publisher: World Scientific
Release Date : 1995
Recent Advances In Density Functional Methods written by Delano Pun Chong and has been published by World Scientific this book supported file pdf, txt, epub, kindle and other format this book has been release on 1995 with Technology & Engineering categories.
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.
Recent Advances In Density Functional Methods Part Iii
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Author : Vincenzo Barone
language : en
Publisher: World Scientific
Release Date : 2002-01-30
Recent Advances In Density Functional Methods Part Iii written by Vincenzo Barone and has been published by World Scientific this book supported file pdf, txt, epub, kindle and other format this book has been release on 2002-01-30 with Science categories.
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.