Using Massively Parallelized Coupled Cluster to Identify Promising Novel Organic Photovoltaics

Samuel Blau, Harvard University

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We have implemented equations-of-motion coupled cluster singles and doubles (EOMCCSD) in the AQUARIUS (AQ) quantum chemistry code. AQ leverages the Cyclops Tensor Framework (CTF) to enable massive parallelization and efficient evaluation on high-performance computing resources. This has allowed us to characterize the excited energy levels of theoretically predicted potential organic photovoltaic (OPV) materials that were previously intractable. A key value for determining OPV function and efficiency is the gap between the lowest energy singlet state and the closest triplet state. We have calculated this singlet-triplet gap for a range of different molecules and examine the observed trends.

Abstract Author(s): Samuel Blau, Devin Matthews, Edgar Solomonik, Jeff Hammond, Alan Aspuru-Guzik