According to our current understanding of physics, everything around us, the entirety of nature is governed by quantum mechanics. Theoretical quantum dynamics simulations are used to further our understanding of and make predictions about a diverse range of processes from nuclear, molecular and astro physics and beyond. But although the basic equations that model quantum mechanical processes are surprisingly simple and have been known for almost nine decades, there are only relatively few systems for which analytical solutions have been found. For everything else, the inclined researcher has to resort to numerical approaches. With these, however, there are still formidable difficulties to be overcome that prevent universal adoption of fully quantum mechanical simulation techniques in all of the aforementioned fields.
The first half of this talk introduces the basic concepts of numerical quantum dynamics simulations. It will provide an overview of possible approaches, the approximations involved and the challenges encountered during their application. Based on this introduction, the second part focuses on the recently developed Basis Expansion Leaping approach for molecular quantum dynamics. This descendant of the Variational Multi Configuration Gaussian approach is specifically tailored to treat the strong quantum effects present in molecular reactions that involve for instance hydrogen transfer or roaming dynamics.
Back to Attosecond Theory JRG Home