Our first JACS paper: Molecular dynamics based on cNEO-DFT energy surface

In this paper, we combined two theories we developed in our group: cNEO-DFT and CMES-MD and used cNEO-DFT energy as the CMES for molecular dynamics (MD) simulations. We call the new MD method cNEO-MD.

On a series of gas phase molecules ranging from water to butanol, we obtained excellent vibrational spectra with cNEO-MD. With a cost that is only slightly larger than conventional ab initio molecular dynamics (AIMD), cNEO-MD is significantly more accurate than conventional AIMD for describing the vibrations with strong hydrogen motion character.

This paper shows the promise of cNEO-MD in simulating systems with strong nuclear quantum effects.

It is just the first paper, and more developments on more properties are on the way. 🙂