FCclasses3: Vibrationallyâresolved spectra simulated at the edge of the harmonic approximation
Sign Up to like & getrecommendations! Published in 2022 at "Journal of Computational Chemistry"
DOI: 10.1002/jcc.27027
Abstract: We introduce FCclasses3, a code to carry out vibronic simulations of electronic spectra and nonradiative rates, based on the harmonic approximation. Key new features are: implementation of the full family of vertical and adiabatic harmonic… read more here.
Keywords: harmonic approximation; fcclasses3 vibrationally; vibrationally resolved; fcclasses3 ... See more keywords
Second-order structural phase transitions, free energy curvature, and temperature-dependent anharmonic phonons in the self-consistent harmonic approximation: Theory and stochastic implementation
Sign Up to like & getrecommendations! Published in 2017 at "Physical Review B"
DOI: 10.1103/physrevb.96.014111
Abstract: The self-consistent harmonic approximation is an effective harmonic theory to calculate the free energy of systems with strongly anharmonic atomic vibrations, and its stochastic implementation has proved to be an efficient method to study, from… read more here.
Keywords: theory; energy; harmonic approximation; self consistent ... See more keywords