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Density Functional Theory in Quantum Chemistry
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373 b
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In this book, density functional theory (DFT) is reviewed based on the foundation of quantum chemistry. DFT has become the most frequently used theory in quantum chemistry calculations. However, there has been no book on the fundamentals of DFT using the terminology and methodology of quantum chemistry, which is familiar to many chemists, including experimental chemists. The book first reviews the basic concepts and historic background of quantum chemistry and then explains those of DFT. 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, as was the recently published Japanese edition.
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