Incorporating Nuclear Quantum Effects in Molecular Dynamics

After months of hard work, we finally finished this paper!

We believe it is a super important paper because nuclear quantum effects, including zero point effects and tunneling effects, can now be incorporated in molecular dynamics simulations in an efficient and rigorous way! To our best knowledge, this is the first time ever. I am proud of this paper than any previous paper I published.

The new MD method is called CMES-MD. We compared its results with classical molecular dynamics and the results are significantly better. We also compared with CMD and RPMD, the commonly used path-integral based methods to include nuclear quantum effects for dynamical properties, and our results are comparable to or better than theirs but at a significantly lower computational cost.

The tests on molecular systems are also very successful, but they will be reported in a separate paper, which will be submitted in a couple of weeks.

More interesting applications are on the way. 🙂