Vibrational Tunneling Spectra of Molecules with Asymmetric Wells: A Combined Vibrational Configuration Interaction and Instanton Approach
Sign Up to like & getrecommendations! Published in 2022 at "Journal of Chemical Theory and Computation"
DOI: 10.1021/acs.jctc.2c00124
Abstract: A combined approach that uses the vibrational configuration interaction (VCI) and semiclassical instanton theory was developed to study vibrational tunneling spectra of molecules with multiple wells in full dimensionality. The method can be applied to… read more here.
Keywords: instanton; tunneling spectra; vibrational tunneling; configuration interaction ... See more keywords
Quasiparticle spectra from molecules to bulk
Sign Up to like & getrecommendations! Published in 2018 at "Physical Review Materials"
DOI: 10.1103/physrevmaterials.2.030801
Abstract: A stochastic cumulant GW method is presented, allowing us to map the evolution of photoemission spectra, quasiparticle energies, lifetimes and emergence of collective excitations from molecules to bulk-like systems with up to thousands of valence… read more here.
Keywords: quasiparticle; quasiparticle spectra; molecules bulk; spectra molecules ... See more keywords