Understanding structure–property relationships has long been a central theme in theoretical studies of physics, chemistry, and materials science. With the rapid development of artificial intelligence and deep learning techniques in scientific computing, data-driven machine learning models have demonstrated remarkable success in efficiently predicting scalar physicochemical properties of atomistic systems, such as energies and charges, thereby greatly expanding the accessible chemical and materials space. However, many properties that ultimately determine the functionality of molecules and materials are not scalar invariants, but response …

Recently, the Second REST Program Workshop, hosted by the Center for Theoretical Chemistry at Fudan University, was successfully held. Experts, researchers, and students from various institutions gathered to exchange ideas on the theoretical foundations, software implementation, cutting-edge applications, and hands-on practice of the REST program. The workshop fostered in-depth discussions and collaboration, contributing to the advancement of high-precision computational chemistry methods. The conference opened with welcome remarks delivered by Professor Xin Xu from Fudan University. The conference concluded with closing remarks from…

    At 3:00 Beijing time on February 14, the research results of the collaborative team of Bo Zhang, Yifei Xu, Sai Duan and Xin Xu from Fudan University were published in the main issue of Science under the title of 'Ultrastable supported oxygen evolution electrocatalyst formed by ripening induced embedding' was published in the main issue of Science. Wenjuan Shi, a full-time associate researcher at the Department of …

Hybrid density functional methods such as B3LYP and PBE0 have been widely successful but often fail for systems with strong static correlation or significant self-interaction errors. In this work, Prof. Xin Xu’s group introduces a cross-entropy corrected hybrid multiconfiguration pair-density functional theory (HMC-PDFT), in which a cross-entropy term is used to approximate the wavefunction-based correlation energy and to balance static and dynamic correlation effects within a B3LYP-like hybridization scheme. The resulting functional, termed tB4LYP, consistently improves upon conventional MC-PDFT and its linear hybrid variants, achieving …

  Prof. Xin Xu and his research team, Prof. Igor Ying Zhang, Prof. Xiao Zheng and Dr. Sai Duan, were invited to attend the Long Feng Science Forum: Symposium on Frontiers of Theoretical Chemistry, and Prof. Igor Ying Zhang was invited to give an academic presentation.

  Prof. Xin Xu's research team hosted the 4th Symposium for Young Scholars on Chemical Theory and Mechanisms in Development.

  Doubly Hybrid Functionals Close to Chemical Accuracy for Both Finite and Extended Systems: Implementation and Test of XYG3 and XYGJ-OS Authors：Yizhen Wang (王艺臻), Yajing Li (李亚静), Jun Chen (陈俊), Igor Ying Zhang* (张颖), Xin Xu* (徐昕) JACS Au, 2021, 1(5), 543–549 While being widely used to understand the chemical reactions in heterogeneous catalysis or other multidisciplinary systems, a great challenge that semilocal and hybrid density functional approximations (DFAs) are facing is to deliver a uniformly accurate descript…

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 other multidisciplinary research as i…

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 the unoccupied Kohn–Sham orbitals on the construction of a successful fifth rung DFA. In this article, we briefly review two successful types of the fifth rung DFAs, that is, random-phase approximation (RPA) and doubly hybrid approximation (DHA). The limitations of RPA and DHA will be introduced in the context of the so-called self-interaction error (SIE)/nondynamic correlation error (NCE) dile…

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 i…

-2019 Award for  Excellence in Scientific Research in Higher Education (Science and Technology),  First Class of the Natural Science Award.  

Prof. Xin Xu,  together with Prof. Yi Luo, chaired the 19th division of the 31st CCS Annual Meeting.  

  “Doubly  hybrid density functionals that correctly describe both density and energy for  atoms”, a newly published paper on PNAS.   …

The 181st Shuangqing Forum of NSFC in Dalian held in June 11-13, 2017  

Dr. Prof. Masahiro Ehara from Institute for Molecular  Science (Japan) will visit us and give us a talk in Apr. 26, 2017 The catalytic activity of supported metal  nanoparticles has been focused because they perform wide varieties of catalytic  reactions. In this talk, we overview our recent works on the catalytic reactions  at the interface region in supported nanocluster catalysts. Bimetallic nanoparticles (NP) have been shown to exhibit certain  advantages over pure NPs in catalysis due to synergistic effect. Gold-Palladium  (Au/Pd) bimetallic nanocluster (NC) catalysts have been extensively investigated because of their wide varieties of catalytic activity for various substrates.  Recently, we have developed the C-Cl bond activation under mild condition using  Au/Pd NP supported on poly-N-vinylpyrrolidone (PVP); the Ullmann coupling of aryl chloride (ArCl) (Fi…

Kohn–Sham density functional theory has become the leading electronic structure method for atoms, molecules, and extended systems. It is in principle exact, but any practical application must rely on dens…