Xintian Feng - Winner of the 2022 Michael Wormit Award

May 3rd, 2022

The winner of the 2022 Michael Wormit Award is Dr. Xintian Feng, recognized for his extensive work on Q-Chem’s core structure and functionalities, particularly EOM-CC methods, RI-based SCF, and DFT/TDDFT Hessians, as well as for his active community-building efforts including mentoring and assisting other Q-Chem developers.

Congratulations to Dr. Xintian Feng, winner of the 2022 Michael Wormit Award! Xintian has been responsible for most of Q-Chem’s DFT and TDDFT performance improvements over the past several years. One part of this effort was building efficient code for RI-based DFT at the level of energies, gradients and frequencies. His code was carefully optimized to yield very good parallel performance. His improvements to the parallel performance of the OccRIK algorithm have made it usable in production-level calculations, and he did the corresponding gradient implementation. He also added in-core SCF features that are key to exceptionally high throughput calculations on small molecules.

Turning to excited states, Xintian has added new quadrature capabilities that enable meta-GGA frequencies at the TDDFT level. This was a by-product of a major infrastructure development project: He added a brand-new library for numerical quadrature that exhibits good parallel scaling and is built to be sustainable, following programming best-practices. Xintian has also been a key contributor to some exciting new features that do not yet directly impact our users, but will in the near future. This includes fast multipole method (FMM) reimplementation for QM/MM calculations, and extensive infrastructure development for Q-Chem’s new periodic boundary condition (PBC) code that will be a key future feature. Overall it should be clear that this is a great deal of code that plays an important part in QChem’s DFT software infrastructure.

In terms of community-building, Xintian has played an important role in collaborations with Q-Chem development groups, as well as helping to train young developers who are just starting off in the Q-Chem code. Xintian’s interactions with students and postdocs always demonstrate his patience, compassion, and ability to quickly tune to the correct wave length and to provide advice at the level that is appropriate to their programming level and theoretical background.

The Michael Wormit Award was established in 2016 to recognize excellence in the development of new methods and algorithms in electronic structure theory and the implementation of these methods in state-of-the-art software within the Q-Chem open-teamware community project.

Congratulations, Xintian!