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# ðŸ“™ Density functional theory in quantum chemistry by Takao Tsuneda (auth.) â€” free pdf

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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.

- Author:
**Takao Tsuneda (auth.)** - Year:
**2014** - Publisher:
**Springer Japan** - Language:
**English** - ISBN:
**978-4-431-54825-6,4431548254,978-4-431-54824-9**

- File size:
**3 344 806** - Format:
**pdf**

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It is difficult to overestimate the impact that density functional theory has had on computational quantum chemistry over the last two decades. Indeed, this period has seen it grow from little more than a theoreticalcuriosity to become a central tool in t...

Hardbound. 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 ...

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, ...

Contents: Forewords by Professor R.G. Parr and Professor W. Kohn.-V. Sahni, Quantum-Mechanical Interpretation of Density FunctionalTheory.-A. Berces and T. Ziegler, Application of Density Functional Theory to theCalculation of Force Fields and Vibrational...

Contents: Forewords by Professor R.G. Parr and Professor W. Kohn.-V. Sahni, Quantum-Mechanical Interpretation of Density FunctionalTheory.-A. Berces and T. Ziegler, Application of Density Functional Theory to theCalculation of Force Fields and Vibrational...

This book is an excellent introduction to density functional theory for electrons. Largely written in review style, it will also serve as an excellent overview of recent developments. Nonrelativistic and relativistic approaches are discussed and conventio...

This book is on approximation methods and applications of Quantal Density Functional Theory (QDFT), a new local effective-potential-energy theory of electronic structure. What distinguishes the theory from traditional density functional theory is that the...

Contents: Forewords by Professor R.G. Parr and Professor W. Kohn.- O. Wiest and K.N. Houk, Density Functional Theory Calculations of PericyclicReaction Transition Structures.-R.F. Nalewajski, J. Korchowiec and A. Michalak, Reactivity Criteria in Charge Se...

This book is on quantal density functional theory (QDFT) which is a time-dependent local effective potential theory of the electronic structure of matter. The time-independent QDFT constitutes a special case. The 2nd edition describes the further developm...