| 期刊全稱 | A New-Generation Density Functional | | 期刊簡稱 | Towards Chemical Acc | | 影響因子2023 | Igor Ying Zhang,Xin Xu | | 視頻video | http://file.papertrans.cn/142/141599/141599.mp4 | | 發(fā)行地址 | Summarizes some of the latest advances in the development of density functional approximations.Discusses the theoretical bases of the doubly hybrid density functionals (DHDFs).Demonstrates their funct | | 學(xué)科分類 | SpringerBriefs in Molecular Science | | 圖書封面 |  | | 影響因子 | .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.. | | Pindex | Book 2014 |
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