The study revealed that their method offers insights into nonequilibrium dynamics and excited states across a diverse range of systems, from small organic molecules to large metallic nanoparticles. Benchmarking results demonstrate excellent agreement with established TDDFT implementations and showcase the superior stability of our time integration algorithm, enabling long-term simulations with minimal energy drift.
Researchers also highlighted that metallic nanoparticles, or metals with dimensions within 1-100 nanometers, have unique optical properties caused by the way thousands of electrons within these metals interact with incoming light. It’s critical for researchers to understand the ways these electrons move under a range of conditions to advance these new technologies.