Modeling Liquid Photoemission Spectra: Path-Integral Molecular Dynamics Combined with Tuned Range-Separated Hybrid Functionals.

Abstract

We present a computational protocol for modeling valence photoemission spectra of liquids. We use water as an experimentally well-characterized model system, and we represent its liquid state by larger finite-sized droplets. The photoemission spectrum is evaluated for an ensemble of structures along molecular dynamics simulations. The nuclear quantum… (More)

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@article{Hollas2016ModelingLP, title={Modeling Liquid Photoemission Spectra: Path-Integral Molecular Dynamics Combined with Tuned Range-Separated Hybrid Functionals.}, author={Daniel Hollas and Eva Muchov{\'a} and Petr Slav{\'i}{\vc}ek}, journal={Journal of chemical theory and computation}, year={2016} }