New ab initio methods for electron and Ion transport properties of matter extreme conditions: from electronic stopping power to ion diffusion.

Calculation of transport coefficients from time-dependent atomistic methods can require one to two orders of magnitude simulation times than static properties. In extreme conditions the increased costs of electronic structure can often be prohibitive. However, the direct calculation of transport is highly desirable for verification of in-line models or the building of accurate datasets in theoretically challenging regimes. We can alleviate some of this computational expense, without resorting to lower-level theory, through the use of mixed stochastic-deterministic methods. We will highlight the applications of this method to both ion transport in the Born-Oppenheimer (diffusion) and Non-Born-Oppenheimer (ion stopping) regimes.



LA-UR-22-26606