Quantum Monte Carlo (QMC) is a high quality electronic structure method with a favorable cubic scaling of the computational cost with respect to the system size and an ease of massive parallelization. QMC was recently combined with the Effective Fragment Molecular Orbital (EFMO) method in order to further reduce the QMC computational scaling to a linear one [1]. The combined QMC/EFMO method is further extended in this work to electronic excitation and illustrated on a simple example of molecular excitations in the presence of solvents.<br/> <br/>1. A. D. Findlater, F. Zahariev, and M. S. Gordon (in preparation).

Excited states in large molecular systems by the combined quantum Monte Carlo/effective fragment molecular orbital method

249th National Meeting (2015)

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