They underlined that by directly observing thousands of electrons in real-time, scientists gain powerful insights into how materials respond at the quantum level.
Published in the Journal of Chemical Theory and Computation, the team developed a real-time, time-dependent density functional theory, or RT-TDDFT, capability within the open-source Real-space Multigrid, or RMG, code to model systems of up to 24,000 electrons.
RT-TDDFT is a quantum mechanical method that allows researchers to simulate how electrons move and interact in materials over time, once they are excited by an external stimulus. It works by calculating how the electron density in materials changes in response to the application of electric and electromagnetic fields (i.e. light), for instance.