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A time-dependent vibrational electronic coupled-cluster (VECC) approach isproposed to simulate photoelectron/ UV-VIS absorption spectra, as well astime-dependent properties for non-adiabatic vibronic models, going beyond theBorn-Oppenheimer approximation. A detailed derivation of the equations ofmotion and a motivation of the ansatz are presented. The VECC method employssecond-quantized bosonic construction operators and a mixed linear andexponential ansatz to form a compact representation of the time-dependentwave-function. Importantly, the method does not require a basis set, has onlyfew user-defined inputs, and has a classical (polynomial) scaling with respectto the number of degrees of freedom (of the vibronic model), resulting in afavourable computational cost. In benchmark applications to small models andmolecules the VECC method provides accurate results, compared toMulti-Configurational Time-dependent Hartree (MCTDH) calculations whenpredicting short-time dynamical properties (i.e. photo-elecron / UV-VISabsorption spectra) for non-adiabatic vibronic models. To illustrate thecapabilities the VECC method is also applied successfully to a large vibronicmodel for hexahelicene with 14 electronic states and 63 normal modes, developedin the group by Santoro.

Time dependent Vibrational Electronic Coupled Cluster (VECC) theory for non-adiabatic nuclear dynamics