most citedThe morphology transition mechanism from icosahedral to decahedral phase during growth of nanoclusters

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cond-mat.mtrl-sci2020

Accurate optical spectra through time-dependent density functional theory based on screening-dependent hybrid functionals

Alexey Tal, Peitao Liu, Georg Kresse +1

We investigate optical absorption spectra obtained through time-dependent density functional theory (TD-DFT) based on nonempirical hybrid functionals that are designed to correctly…