Advances In Density Functional Theory And Beyond For Computational Chemistry
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Advances In Density Functional Theory And Beyond For Computational Chemistry
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Author : Wei Hu
language : en
Publisher: Frontiers Media SA
Release Date : 2021-09-13
Advances In Density Functional Theory And Beyond For Computational Chemistry written by Wei Hu and has been published by Frontiers Media SA this book supported file pdf, txt, epub, kindle and other format this book has been release on 2021-09-13 with Science categories.
Quantum Chemistry And Dynamics Of Excited States
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Author : Leticia González
language : en
Publisher: John Wiley & Sons
Release Date : 2021-02-01
Quantum Chemistry And Dynamics Of Excited States written by Leticia González 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 2021-02-01 with Science categories.
An introduction to the rapidly evolving methodology of electronic excited states For academic researchers, postdocs, graduate and undergraduate students, Quantum Chemistry and Dynamics of Excited States: Methods and Applications reports the most updated and accurate theoretical techniques to treat electronic excited states. From methods to deal with stationary calculations through time-dependent simulations of molecular systems, this book serves as a guide for beginners in the field and knowledge seekers alike. Taking into account the most recent theory developments and representative applications, it also covers the often-overlooked gap between theoretical and computational chemistry. An excellent reference for both researchers and students, Excited States provides essential knowledge on quantum chemistry, an in-depth overview of the latest developments, and theoretical techniques around the properties and nonadiabatic dynamics of chemical systems. Readers will learn: ● Essential theoretical techniques to describe the properties and dynamics of chemical systems ● Electronic Structure methods for stationary calculations ● Methods for electronic excited states from both a quantum chemical and time-dependent point of view ● A breakdown of the most recent developments in the past 30 years For those searching for a better understanding of excited states as they relate to chemistry, biochemistry, industrial chemistry, and beyond, Quantum Chemistry and Dynamics of Excited States provides a solid education in the necessary foundations and important theories of excited states in photochemistry and ultrafast phenomena.
Density Functional Theory
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Author : David S. Sholl
language : en
Publisher: John Wiley & Sons
Release Date : 2011-09-20
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 2011-09-20 with Science categories.
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.
Modern Electronic Structure Theory
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Author : D. R. Yarkony
language : en
Publisher: World Scientific
Release Date : 1995
Modern Electronic Structure Theory written by D. R. Yarkony 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 Science categories.
Modern Electronic Structure Theory provides a didactically oriented description of the latest computational techniques in electronic structure theory and their impact in several areas of chemistry. The book is aimed at first year graduate students or college seniors considering graduate study in computational chemistry, or researchers who wish to acquire a wider knowledge of this field.
The Fundamentals Of Density Functional Theory
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Author :
language : en
Publisher: Springer Science & Business Media
Release Date : 2012-12-06
The Fundamentals Of Density Functional Theory written by 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 2012-12-06 with Technology & Engineering categories.
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.
Density Functional Theory Of Atoms And Molecules
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Author : Robert G. Parr
language : en
Publisher: Oxford University Press
Release Date : 1994-05-26
Density Functional Theory Of Atoms And Molecules written by Robert G. Parr and has been published by Oxford University Press this book supported file pdf, txt, epub, kindle and other format this book has been release on 1994-05-26 with Science categories.
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.
Materials Modelling Using Density Functional Theory
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Author : Feliciano Giustino
language : en
Publisher: Oxford University Press
Release Date : 2014
Materials Modelling Using Density Functional Theory written by Feliciano Giustino and has been published by Oxford University Press this book supported file pdf, txt, epub, kindle and other format this book has been release on 2014 with Mathematics categories.
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.
Interacting Electrons
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Author : Richard M. Martin
language : en
Publisher: Cambridge University Press
Release Date : 2016-06-30
Interacting Electrons written by Richard M. Martin and has been published by Cambridge University Press this book supported file pdf, txt, epub, kindle and other format this book has been release on 2016-06-30 with Computers categories.
This book sets out modern methods of computing properties of materials, including essential theoretical background, computational approaches, practical guidelines and instructive applications.
Advances In Quantum Chemical Topology Beyond Qtaim
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Author : Juan I. Rodriguez
language : en
Publisher: Elsevier
Release Date : 2022-12-06
Advances In Quantum Chemical Topology Beyond Qtaim written by Juan I. Rodriguez and has been published by Elsevier this book supported file pdf, txt, epub, kindle and other format this book has been release on 2022-12-06 with Science categories.
Advances in Quantum Chemical Topology Beyond QTAIM provides a complete overview of the field, starting with traditional methods and then covering key steps to the latest state-of-the-art extensions of QTAIM. The book supports researchers by compiling and reviewing key methods, comparing different algorithms, and providing computational results to show the efficacy of the approaches. Beginning with an introduction to quantum chemistry, QTAIM and key extensions, the book goes on to discuss interacting quantum atoms and related energy properties, explores partitioning methods, and compares algorithms for QTAIM. Partitioning schemes are them compared in more detail before applications are explored and future developments discussed. Drawing together the knowledge of key authorities in the area, this book provides a comprehensive, pedogeological guide to this insightful theory for all those interested in modelling, exploring and understanding molecular properties. - Provides a contemporary review of the extensions and application of QTAIM methods - Compiles all extensions of QTAIM in one place for easy reference - Includes a chapter with an Introduction to Quantum Chemistry - Presents complex information at a level accessible to those engaged in theoretical/computational chemistry
Density Functional Methods In Physics
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Author : Reiner M. Dreizler
language : en
Publisher: Springer Science & Business Media
Release Date : 2013-11-11
Density Functional Methods In Physics written by Reiner M. Dreizler 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 2013-11-11 with Science categories.