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Density Functional Theory in Quantum Chemistry

2014-02-18 Science
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Release : 2014-02-18
Genre : Science
Kind : eBook
Book Rating : 254/5 ( reviews)

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Book Synopsis Density Functional Theory in Quantum Chemistry by : Takao Tsuneda

Download or read book Density Functional Theory in Quantum Chemistry written by Takao Tsuneda. This book was released on 2014-02-18. Available in PDF, EPUB and Kindle. Book excerpt: In this book, density functional theory (DFT) is introduced within the overall context of quantum chemistry. DFT has become the most frequently used theory in quantum chemistry calculations. However, thus far, there has been no book on the fundamentals of DFT that uses the terminology and methodology of quantum chemistry, which is familiar to many chemists, including experimentalists. This book first reviews the basic concepts and historical background of quantum chemistry and then explains those of DFT, showing how the latter fits into the bigger picture. Recent interesting topics of DFT in chemistry are also targeted. In particular, the physical meanings of state-of-the-art exchange-correlation functionals and their corrections are described in detail. Owing to its unconventionality, this book is certain to be of great interest not only to chemists but also to solid state physicists.

Quantal Density Functional Theory

2004-01-13 Computers
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Release : 2004-01-13
Genre : Computers
Kind : eBook
Book Rating : 840/5 ( reviews)

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Book Synopsis Quantal Density Functional Theory by : Viraht Sahni

Download or read book Quantal Density Functional Theory written by Viraht Sahni. This book was released on 2004-01-13. Available in PDF, EPUB and Kindle. Book excerpt: Quantal density functional theory (Q-DFT) is a new local effective potential energy theory of the electronic structure of matter. It is a description in terms of classical fields that pervade all space, and their quantal sources. The fields, which are explicitly defined, are separately representative of the many-body electron correlations present in such a description, namely, those due to the Pauli exclusion principle, Coulomb repulsion, correlation-kinetic, and correlation-current-density effects. The book further describes Schrödinger theory from the new perspective of fields and quantal sources. It also explains the physics underlying the functionals and functional derivatives of traditional DFT.

Quantum Chemistry and Dynamics of Excited States

2021-02-01 Science
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Release : 2021-02-01
Genre : Science
Kind : eBook
Book Rating : 759/5 ( reviews)

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Book Synopsis Quantum Chemistry and Dynamics of Excited States by : Leticia González

Download or read book Quantum Chemistry and Dynamics of Excited States written by Leticia González. This book was released on 2021-02-01. Available in PDF, EPUB and Kindle. Book excerpt: 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 of Atoms and Molecules

1994-05-26 Science
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Release : 1994-05-26
Genre : Science
Kind : eBook
Book Rating : 736/5 ( reviews)

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Book Synopsis Density-Functional Theory of Atoms and Molecules by : Robert G. Parr

Download or read book Density-Functional Theory of Atoms and Molecules written by Robert G. Parr. This book was released on 1994-05-26. Available in PDF, EPUB and Kindle. Book excerpt: 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.

The Fundamentals of Density Functional Theory

2012-12-06 Technology & Engineering
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Release : 2012-12-06
Genre : Technology & Engineering
Kind : eBook
Book Rating : 203/5 ( reviews)

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Book Synopsis The Fundamentals of Density Functional Theory by :

Download or read book The Fundamentals of Density Functional Theory written by . This book was released on 2012-12-06. Available in PDF, EPUB and Kindle. Book excerpt: 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.

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