The team utilized ab initio calculations of atoms» electronic structures and put these calculations in motion using molecular dynamics simulations. (sciencedaily.com)
Ab Initio Calculations of Nonequilibrium Coupled Carrier and Phonon Dynamics. (solarfuelshub.org)
Ab initio calculations mean that researchers start with no assumptions in their mathematical models, making a simulation more computationally expensive but also more accurate. (sciencedaily.com)