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We develop an extension of the time-dependent equation-of-motion formulationof the polarizable continuum model (EOM-TDPCM) to introduce nonequilibriumcavity field effects in quantum mechanical calculations of solvated moleculessubject to time-dependent electric fields. This method has been implemented inOctopus, a state-of-the-art code for real-space, real-time time-dependentdensity functional theory (RT-TDDFT) calculations. To show the potential of ourmethodology, we perform EOM-TDPCM/RT-TDDFT calculations of trans-azobenzene inwater and in other model solvents with shorter relaxation times. Our resultsfor the optical absorption spectrum of trans-azobenzene show (i) that cavityfield effects have a clear impact in the overall spectral shape and (ii) thatan accurate description of the solute shape (as the one provided within PCM) iskey to correctly account for cavity field effects.

journal of chemical theory and computation

Nonequilibrium Solvent Polarization Effects in Real-Time Electronic  Dynamics of Solute Molecules Subject to Time-Dependent Electric Fields: A New  Feature of the Polarizable Continuum Model