M’s paper has been published in JPCA. This paper has been a long time coming and was one of the first things we started working on after joining Mizzou, so we are quite pleased to see its completion. In the paper, we introduce a simple modification of Wigner sampling for generating training data for machine learning-based nonadiabatic dynamics. As is hinted at in the conclusions, M is rapidly working on extending the method to electronic Hamiltonians and we hope to continue to expand and follow up on this study in the future. Link is here: https://doi.org/10.1021/acs.jpca.0c07376
Jonathan’s paper has been published in JCP! In it we show that in multicomponent OOMP2 the electron-electron correlation can be included after the orbital-optimization procedure with essentially no loss in accuracy for protonic properties relative to the original multicomponent OOMP2 method. Using the results in this paper, we hypothesize that in all multicomponent orbital-optimized methods, it is sufficient to perform the orbital-optimization procedure solely in the presence of electron-proton correlation. Link is here: https://doi.org/10.1063/5.0006743
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