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Books > Science & Mathematics > Physics > Quantum physics (quantum mechanics)
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A New-Generation Density Functional - Towards Chemical Accuracy for Chemistry of Main Group Elements (Paperback, 2014 ed.)
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A New-Generation Density Functional - Towards Chemical Accuracy for Chemistry of Main Group Elements (Paperback, 2014 ed.)
Series: SpringerBriefs in Molecular Science
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A New-Generation Density Functional: Towards Chemical Accuracy for
Chemistry of Main Group Elements covers the most recent progress in
the development of a new generation of density functional theory
(DFT) for accurate descriptions of thermochemistry, thermochemical
kinetics, and nonbonded interactions of main group molecules. In
this book, the authors present the doubly hybrid density
functionals (DHDFs), which dramatically improve the accuracy for
predictions of critical properties by including the role of the
virtual (unoccupied) orbitals. The authors not only discuss the
theoretical bases of three classes of DHDFs but also demonstrate
their performance using some well-established benchmarking data
sets.
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