Below are some coding efforts from the T.E.L. group.
Cavity molecular dynamics for strong coupling
Our group developed the cavity molecular dynamics (CavMD) code for simulating molecular polaritons under collective strong light-matter interactions. This code can simulate vibrational strong coupling for both nonreactive (via empirical force fields) and reactive (via QM/MM) molecular dynamics inside an optical cavity. Please check the Github page for more details.
Apart from the in-house coding development, we are also actively contributing to open-source or open-teamware software projects.
i-PI is an open-source Python code for advanced classical or path-integral molecular dynamics simulations. On top of the i-PI interface, we developed the cavity molecular dynamics (CavMD) code for simulating molecular polaritons. As of 2023, some initial features of CavMD have been merged to the main version of i-PI.
Q-Chem is an open-teamware code (mainly in C++) for advanced electronic structure calculations, i.e., solving the Schrödinger equation for molecular and material systems. In a developer version of Q-Chem, we have implemented real-time multicomponent electronic structure approaches for studying nonadiabatic nuclear quantum effects on realistic molecular systems.
We are also writing code for fun. For example, here is PaperRadar, an AI tool for recommending papers boosted by ChatGPT. After filling in the Google Form, you will receive weekly paper recommendation based on your past research activities.