About

Authors

This repository was developed at the University of Tennessee in Knoxville, TN through a collaboration between research groups led by Dr. Konstantinos Vogiatzis, assistant professor of theoretical and computational chemistry, and Dr. Vasileios Maroulas, professor of mathematics. The code was developed by Jacob Townsend and Cassie Putman Micucci. J.T. and John H. Hymel performed the calculations.

Contact Information

You can contact Dr. Vasileios Maroulas or Dr. Konstantinos Vogiatzis with any questions about this repository. Contact information is shown below:

Acknowledgements

This work is partially supported by the National Science Foundation under Grant CHE-1800237 (J.T., J.H.H., and K.D.V.); and by the ARO Grant # W911NF-17-1- 0313 and the NSF DMS-1821241 (CM and VM). This work used the Advanced Computer Facility (ACF) of the University of Tennessee.