1 code implementation • 8 Aug 2023 • Xiaoli Chen, Beatrice W. Soh, Zi-En Ooi, Eleonore Vissol-Gaudin, Haijun Yu, Kostya S. Novoselov, Kedar Hippalgaonkar, Qianxiao Li
Specifically, we learn three interpretable thermodynamic coordinates and build a dynamical landscape of polymer stretching, including the identification of stable and transition states and the control of the stretching rate.
no code implementations • 1 Mar 2023 • Tianbo Li, Min Lin, Zheyuan Hu, Kunhao Zheng, Giovanni Vignale, Kenji Kawaguchi, A. H. Castro Neto, Kostya S. Novoselov, Shuicheng Yan
Kohn-Sham Density Functional Theory (KS-DFT) has been traditionally solved by the Self-Consistent Field (SCF) method.