时间: 2024年4月25日（周四）下午16:00-17:30

Time: 16:00-17:30, Thursday, April25^th, 2024

主持人: 西湖大学理学院/人工光合作用与太阳能燃料中心PI王涛教授

Host: Prof. Tao Wang, Pl of CAP for Solar Fuels and School of Science,Westlake University

地址：西湖大学云谷校区E10-201教室

Venue: Room E10-201, Yungu Campus, Westlake University

黎书华教授

南京大学化学化工学院

Prof. Shuhua Li,

School of Chemistry and Chemical Engineering，Nanjing University

E-mail: shuhua@nju.edu.cn

主讲人/Speaker：

黎书华，南京大学化学化工学院教授，博士生导师。现担任化学化工学院院长。主要研究领域为复杂体系量子化学方法的发展、化学反应的机理研究和计算设计。曾获国家杰出青年科学基金资助（2006），入选教育部“长江学者”特聘教授（2009）、“万人计划”科技领军人才（2019），获得亚太理论与计算化学协会Pople奖（2008）、第十一届中国青年科技奖和第二届中国化学会-英国化学会青年化学奖（2009）、教育部自然科学奖一等奖（2019）等。2017年，入选为国际量子分子科学院院士。2020年入选中国化学会会士。2022年入选新基石研究员。目前担任中国化学会理论化学专业委员会主任，还担任中国化学会、世界理论与计算化学家协会、亚太地区理论与计算化学家协会、国际理论化学物理协会等的理事，并担任《J. Phys. Chem. A/B/C》,《Molecular Physics》，《Electronic Structure》等期刊的编委。

Professor Shuhua Li is the dean of the School of Chemistry and Chemical Engineering at Nanjing University. His primary research areas focus on developing quantum chemistry methods for complex systems, investigation into the mechanisms of chemical reactions, and computation-driven reaction design. He was awarded the National Science Fund for Distinguished Young Scholars (2006), Changjiang Scholar Chair Professor by the Chinese Ministry of Education (2009), and Leading Talent of "Ten Thousand Plan" (2019). He won the Pople Medal of the Asian Pacific Association of Theoretical & Computational Chemists (2008), the Science & Technology Award for Chinese Youth and Outstanding Young Chemist Award of the Chinese Chemical Society and Royal Society of Chemistry (2009), the First Prize of Natural Science Award by the Chinese Ministry of Education (2019). In 2017, he was elected as a member of the International Academy of Quantum Molecular Science. In 2020, he was elected as a fellow of the Chinese Chemical Society. In 2022, he was funded by the New Cornerstone Investigator Program. He is currently an editorial board member of J. Phys. Chem. A/B/C, Molecular Physics (Taylor & Francis), Progress in Chemistry (CAS), and Electronic Structure.

讲座摘要/Abstract:

传统量子化学方法对中小分子体系可提供精确描述，大幅推动了化学学科的发展。但随体系增大，其计算量呈指数增长，因而无法处理生物大分子、超分子等复杂化学体系。我们发展了两类可实现计算量随体系大小仅线性增加的高效计算方法，将精确量子化学计算拓展至数千原子及以上的分子体系，计算其结构、稳定性、振动光谱和其它性质。同时，将两类方法拓展至凝聚相材料，实现了波函数电子相关方法的常规计算。对传统量子化学方法难以描述的过渡金属化合物、多自由基等强关联化学体系，我们提出了基于推广的价键波函数为参考态的块相关耦合簇方法，实现了对主流的多参考量子化学方法的超越，为强关联体系的量子化学计算提供了一种高效的计算方法。

Traditional quantum chemistry methods are only applicable to medium-sized systems, due to the fact that their computational cost increases rapidly with the system size. We have developed two efficient linear scaling methods, which can provide accurate descriptions of ground-state energies and properties, optimized geometries, vibrational spectra, and other properties of large systems and periodic condensed-phase systems. For strongly correlated systems such as transition metal compounds and multi-radicals, which are difficult to be described by traditional quantum chemical methods, we propose a block-correlation coupled-cluster method based on the generalized valence-bonding wavefunction as the reference state, which is beyond the capability of existing multi-reference methods and provides an efficient computational method for quantum chemistry calculations of strongly correlated systems.

讲座联系人/Contact:

理学院/人工光合作用与太阳能燃料中心，刘璐，邮箱：liulu@westlake.edu.cn

CAP for Solar Fuels and School of Science, Lu Liu, Email: liulu@westlake.edu.cn