On June 22, our group successfully hosted a two-hour hands-on tutorial on Constrained Nuclear-Electronic Orbital theory at the Electronic Structure Workshop 2026 (ESW26), held at Memorial Union at UW–Madison.
Approximately 25 participants attended the tutorial. Using only their personal computers, participants explored a range of CNEO capabilities, including energy calculations, geometry optimizations, Hessian analyses, CNEO-TDDFT, molecular dynamics, and QM/MM simulations.
Through these exercises, participants gained hands-on experience with how CNEO-DFT and CNEO-MD can be performed at computational costs comparable to conventional DFT and AIMD, while enabling the study of hydrogen-related problems involving nuclear quantum effects. The tutorial highlighted applications to vibrational spectra, ground and excited-state hydrogen dynamics, and isotope effects in gas-phase, condensed-phase, and bio-relevant systems.
The tutorial was designed by graduate student Lin Han and postdoctoral researcher Zehua Chen. Lin Han, Zehua Chen, and Haoran Chen also helped guide participants during the tutorial session.
To make the tutorial broadly accessible, we are making the tutorial materials freely available to the general public through our group website.
Here are some photos from the tutorial session.
