Paper: Benchmarking Excited-State Calculations

A new paper, written by S. A. Mewes as first author, appeared recently in JCTC: Benchmarking Excited-State Calculations Using Exciton Properties. In this work, we evaluated the possibility of benchmarking excited-state methods using a set of exciton analysis methods developed previously.

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The main result is that once you look at things in detail, things can become much more complicated than you would have presumed otherwise. Just because a method provides good energies, it does not necessarily give good wave functions. In particular we evaluate the effects of electron-hole correlation, a dynamic charge transfer effect that is particularly difficult to capture with TDDFT.

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