• Second paper published today

    This is our second paper on constrained nuclear-electronic orbital density functional theory (cNEO-DFT). In this paper, we presented the full-quantum formulation, which treats all electrons and nuclei quantum mechanically. The analytic gradient of cNEO-DFT is …

  • 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 …

  • Welcome James Langford into the group

    James is a graduate student at UW-Madison. He obtained his Bachelor’s degree at Purdue University.

  • Welcome Dr. Xi Xu into the group

    Dr. Xi Xu obtained his PhD from Peking University. He will work as a Postdoc at UW-Madison.

  • Yang officially joins UW-Madison

    This marks the beginning of the journey! Let’s get on board and be prepared to explore new sciences.