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XYG3型双杂化泛函同时实现分子和固体的精准描述

英文原题：DoublyHybridFunctionalsClosetoChemicalAccuracyforBothFiniteandExtendedSystems:ImplementationandTestofXYG3andXYGJ-OSJACSAu,2021,1,5,543–549.DOI:10.1021/jacsau.1c00011摘要同时实现分子和固体的精准描述对于以半局域和杂化近似为代表的常用密度泛函近似方法（DFA）是一个艰巨的挑战。本工作实现了双杂化泛函（DHA）的高效周期性计算功能，并报道了两个双杂化泛函XYG3和XYGJ-OS数值收敛的计算结果，证明了双杂化泛函在描述有限分子体系上的优异表现同样适用于半导体和绝缘体等无限固体体系，可以准确地描述不同类型化学...

Prof. Dr. Xin Xu has been appointed as the associate editor for JACS Au.

JACS Au is a monthly open access multi-disciplinary journal devoted to the publication of manuscripts reporting significant research discoveries in all fields of chemistry. The journal considers submissions in traditional core fields such as analytical, physical, inorganic, and organic chemistry, as well as areas such as biological, medicinal, environmental, catalytic, computational, and theoretical chemistry; materials and nanoscience; chemical engineering, chemical education, and othe...

On the Top Rung of Jacob’s Ladder of Density Functional Theory: Toward Resolving the Dilemma of Self-Interaction Error and Non-Dynamic Correlation Error

According to the classification of Jacob's Ladder proposed by Perdew, density functional approximations (DFAs) on the top (fifth) rung add the information of the unoccupied Kohn–Sham orbitals, which hold the promise to enter the heaven of chemical accuracy. In other words, we expect that a much higher accuracy with a broader applicability than the existing DFAs would eventually be achieved on the fifth rung. Nonetheless, Jacob's Ladder itself does not offer a recipe for how to manipulate..

Identification of Water Hexamer on Cu(111) Surfaces

While being considered as the building block of ice on a hydrophobic metal surface, the global minimum of the water hexamer is still elusive, which has impeded our understanding of water/metal interfaces. Herein, we comprehensively investigate water hexamer on Cu(111) theoretically and propose the boat configuration as the new in situ adsorption configuration from the scanning tunneling microscope experiments. All existing experimental measurements can therefore be well reproduced. Calcula