Jonathan has been named a Barry Goldwater fellow for 2020. Way to go!
Our study on using the heat-bath flavor of selected CI to compute protonic densities of multicomponent systems has been published in JCTC. We are pretty pleased with the results from this study and learned a lot that we hope to follow up on with regards to the need for non HF-orbitals for multicomponent calculations. Go check it out here: https://pubs.acs.org/doi/10.1021/acs.jctc.9b01273
Ethan and M’s paper on using selected configuration interaction techniques to calculate vibrational excitations has been published! Check it out here: https://doi.org/10.1063/1.5126510
A new student, Ethan Lesko, has joined us for the summer. He will be working on benchmarking vibrational configuration interaction techniques that we have been developing over the past year. Welcome Ethan!
Our paper on using continuous-filter convolutional neural networks to fit global potential energy surfaces has been published in JCP. Go check it out here: doi: 10.1063/1.5093908 .