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The 15th International Conference on Theoretical and High-Performance Computational Chemistry held online in Jul 2022

Date: Jul 15, 2022
Organized by the Computer Network Information Center (CNIC) of CAS, and sponsored by Inspur, the International Conference on Theoretical and High-Performance Computational Chemistry 2022 (ICT-HPCC22) was successfully held online from July 12th to 13th. Chaired by Prof. Stefan Knecht, the associate professor from the University of Mainz, the leading quantum chemist researcher at Algorithmiq Ltd, the conference attracted more than 100 participants from different countries and regions including China, the United States, Germany, Italy, Austria, Switzerland, Canada, Japan, India, and Vietnam.


In the opening ceremony hosted by Zhong Jin, the Professor of CNIC, CAS, Prof. Knecht expressed his warm welcome to all the participants. Prof. Gaogang Xie, the Professor and Executive Deputy Director of CNIC, CAS also delivered a speech and emphasized the interdisciplinary nature of computational chemistry. At last, Yingjin Ma, the Doctor of the Department of HPC Technology and Application Development, CNIC, CAS reviewed the history of the conference series before the conference began.


In two-day’s program, a total of 24 speakers shared their latest research results. The talks covered a broad range of topics including novel electronic structure methods (including density-matrix renormalization group (DMRG), density-matrix embedding theory (DMET), quantum computing, etc.), relativistic quantum chemistry, multi-scale molecular dynamics, machine-learning assisted drug molecule design, and the drug-protein systems.

During the conference, Prof. Philipp Marquetand from the University of Vienna delivered a talk entitled “Excited-state machine learning molecular dynamics” reporting the recent advances in the highly accurate excited states calculations that benefited from the machine-learning techniques. Prof. Haibo Ma from Nanjing University shared a talk entitled “Stochastic adaptive single-site algorithm and hierarchical mapping for TD-DMRG” introducing novel and more efficient ways of solving the time-dependent evolution. Besides, Dr. Alberto Baiardi from the Swiss Federal Institute of Technology in Zurich (ETH Zurich) introduced the latest advances in DMRG-based property calculations and their high-efficient implementation. Prof. Sandeep Sharma from the University of Colorado delivered his talk regarding the Fast evaluation of exchange in periodic systems. Prof. Lixin He from the University of Science and Technology of China shared his latest research progress in the development of the first principle package of ABACUS and its latest applications.

The first conference of the ICT-HPCC series took place in 2005. Since then, a total of fifteen meetings have been held so far. An efficient academic communication platform for Chinese and international computational chemistry scientists has been established. It is good proof of the rise of the international influence of CNIC, and more opportunities for cooperation are expected.