2021 INCITE Award

Million atom chemical dynamics at heterogeneous aqueous interfaces” was submitted to the INCITE program by Roberto Car, Athanassios Z. Panagiotopoulos, Annabella Selloni (Princeton University) `and Lin Lin (UC Berkeley).

Roberto Car will direct the INCITE project CHP115 that will be conducted by members of the Computational Chemical Center “Chemistry in Solution and at Interfaces”, in collaboration with members of the group of Prof. Lin (UC Berkeley). The project will consist of simulation studies of mass/charge transfer processes at a prototypical metal-oxide interface with aqueous solutions of variable pH. Simulation studies will use the following codes: DeePMD-kit, LAMMPS, PWDFT, and Quantum Espresso.

2020 ACM Gordon Bell Prize Awarded to Team for Machine Learning Method that Achieves Record Molecular Dynamics Simulation

ACM, the Association for Computing Machinery, named a nine-member team, drawn from Chinese and American institutions, recipients of the 2020 ACM Gordon Bell Prize for their project, “Pushing the limit of molecular dynamics with ab initio accuracy to 100 million atoms with machine learning.”

Winning team members include Weile Jia, University of California, Berkeley; Han Wang, Institute of Applied Physics and Computational Mathematics (Beijing, China); Mohan Chen, Peking University; Denghui Lu, Peking University; Lin Lin, University of California, Berkeley and Lawrence Berkeley National Laboratory; Roberto Car, Princeton University; Weinan E, Princeton University; and Linfeng Zhang, Princeton University.

The ACM announcement can be found here .




Friday, May 14, 2021 (virtual)
Amartya Bose, CSI Postdoc, Princeton University
Title: TBA

Friday, April 30, 2021 (virtual)
Fujie Tang & Chunyi Zhang, CSI Postdocs, Temple University
Title: GW+BSE of water, proton transfer

Friday, April 16, 2021 (virtual)
Zachary Goldsmith, CSI Postdoc, Princeton University
Title: Effects of applied voltage on water at gold electrodes from first-principles simulations

Friday, April 2, 2021 (virtual)
Chunyi Zhang, CSI Postdoc, Temple University
Title: DP of NaCl solutions

Friday, March 19, 2021 (virtual)
Sal Torquato, Professor/CSI PI, Princeton University
Title: TBA

Friday, March 5, 2021 (virtual)
Yixiao Chen, CSI Grad Student, Princeton University
Title: DeePKS: a comprehensive data-driven approach towards chemically accurate density functional theory

Friday, February 19, 2021 (virtual)
Mark DelloStritto, CSI Postdoc, Temple University
Title: Building Better Neural Network Potentials: Impact of Symmetry and Activation Functions

Friday, February 5, 2021 (virtual)
Pablo Piaggi, CSI Postdoc, Princeton University
Title: Towards the simulation of ice nucleation from first principles

Friday, January 22, 2021 (virtual)
Patricia Vindel Zandbergen, CSI Postdoc, Rutgers(Newark) University
Title: Mixed quantum-classical dynamics based on the Exact Factorization approach

Friday, January 8, 2021 (virtual)
Cate Anstöter, CSI Postdoc, Temple University
Title: Modelling the electron capture dynamics of micro-hydrated uracil