Our first paper was published online today

In this JCP paper, we combined constrained density functional theory (cDFT) with nuclear-electronic orbital density functional theory (NEO-DFT). The new theory, dubbed cNEO-DFT, can provide energy profiles that include nuclear quantum effects.

It is the first project done by Xi Xu, and there are more to come. 🙂 🙂 🙂

Read the full article at: https://aip.scitation.org/doi/10.1063/1.5143371