Ab initio ultrafast spectroscopy paper published in Phys. Rev. Lett.
A. Brown, R. Sundararaman, P. Narang, A. M. Schwartzberg, W.A. Goddard III and H.A. Atwater, “Experimental and Ab initio Ultrafast Carrier Dynamics in Plasmonic Nanoparticles”, Phys. Rev. Lett. 118, 087401 (2017) (Preprint: arXiv:1608.03309)
Using density-functional theory calculations of electron and phonon dynamics at femtosecond time scales, our team of researchers at RPI, Caltech and NG Next quantitatively predicted non-equilibrium electron features seen in pump-probe measurements of gold nanoparticles carried out at Lawrence Berkeley Laboratory. This is the first fully ab initio and parameter-free treatment of ultrafast spectroscopy of such complex systems, paving the way for first-principles design of materials for non-equilibrium carrier properties.