Dr. Johannes Flick and Prof. Narang’s recent work on cavity-correlated electron-nuclear dynamics just appeared in PRL!
Here’s a brief summary
Theoretical calculations using methods from first-principles are routinely employed to support and predict the experimental finding, but often neglect the quantum nature of the light field. Recently experimentalists have explored the possibility to utilize the quantum nature of the light field to catalyze chemical reactions in this new regime, where all quantum particles, i.e. electrons, nuclei, and photons meet on the same quantum ground. In our work, we have extended density-functional theory, one of the most popular ab initio methods, to be applicable in this limit by demonstrating a unified framework, where all constituents, i.e. electrons, nuclei and photons can be treated quantum mechanically.