Today is Xi’s last day at Madison. He is going to Beijing Normal University-Zhuhai to start his independent academic career! Xi has been very successful at UW-Madison. During his 2.5 years postdoc time, Xi developed …
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 …
Welcome Zhe Liu into the group
Zhe is a first year PhD student. He got his Bachelor’s degree at Dalian University of Technology in 2019 and Master’s degree at University of Alberta in 2021.
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 …
New paper published in JPCL on accurately and efficiently identifying plasmons in molecules
We introduced a metric named plasmon character index (PCI) to identify plasmons. It is consistent with previous understandings and previous theory, and the advantage of PCI is in both its accuracy and efficiency. This is …
Molecular vibrations from cNEO: Paper published in 2021 JCP Emerging Investigators Special Collection
This paper is published fast. Both reviewers gave very positive comments. The accurate vibrational frequencies from cNEO Hessian are still surprising to most people. Nuclear quantum effects could be more important than anharmonicity! One reviewer …
Welcome new group member: Dr. Zehua Chen
Zehua got his BS at Peking University and his PhD at Duke University. He will perform method development in multicomponent density functional theory at UW-Madison.
Molecular vibrational frequencies by cNEO: paper submitted
This project took us a little longer time, but not too long. In this work, we derived and implemented the analytic Hessian for cNEO-DFT. Then we used the Hessian to calculate molecular vibrational frequencies. It …
James passed thesis background exam
James passed his TBE today. Congratulations! And a paper is to follow.
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 …