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Titlebook: A New-Generation Density Functional; Towards Chemical Acc Igor Ying Zhang,Xin Xu Book 2014 The Author(s) 2014 Ab initio Methods.Bond Dissoc

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發(fā)表于 2025-3-21 19:04:59 | 只看該作者 |倒序?yàn)g覽 |閱讀模式
期刊全稱A New-Generation Density Functional
期刊簡稱Towards Chemical Acc
影響因子2023Igor Ying Zhang,Xin Xu
視頻videohttp://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Titlebook: A New-Generation Density Functional; Towards Chemical Acc Igor Ying Zhang,Xin Xu Book 2014 The Author(s) 2014 Ab initio Methods.Bond Dissoc
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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Using Arrays in HTML/JavaScript,t (i.e., the Hartree-Fock-like exchange) in the exchange part, but also incorporate the information of unoccupied orbitals (i.e., the second-order perturbative correlation) in the correlation part. Different types of DHDFs have been proposed according to different philosophies. They could be empiric
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An Introduction to HTML and JavaScript every functional is equally applicable to every chemical problem. This has made benchmarking of the functional performance inevitable. Our focus here is to examine the performance of some fifth rung functionals, while selected results of the lower rung functionals are presented for comparison. We h
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