Despite their popularity, present-day time-dependent density functional methods need further improvement to become predictive tools for materials discovery. I will show that the neglect of frequency-dependence in the exchange-correlation kernel has more serious consequences for molecular response properties and non-adiabatic molecular dynamics simulations than previously assumed. These and other limitations give rise to a number of requirements on exchange-correlation functionals for electronic excitations. I will analyze to what extent new methods such as locally range separated hybrid or RPA-type functions satisfy these constrains.<br/>

Density functionals for electronic excitations

251st National Meeting (2016)

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