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This study utilizes a symmetry-adapted variational quantum eigensolver (SMF-VQE) to compute reaction and activation energies for pericyclic reactions, specifically Diels-Alder and Alder-ene reactions. The method effectively reduces the complexity of active-space selection by focusing on symmetry-matched fractions, leading to significant cancellation of errors in energy differences. As a result, the protocol achieves high accuracy in predicting reaction energies within one kcal per mol and activation energies within five to six kcal per mol, despite notable deviations from traditional CCSD calculations.
Achieving reaction energy predictions with unprecedented accuracy using a symmetry-guided quantum algorithm could revolutionize our approach to simulating complex chemical reactions.
Pericyclic reactions provide stringent tests for quantum simulations because their mechanisms are governed by orbital symmetry and involve correlated transition states. In this work, we employ the variational quantum eigensolver (VQE) combined with a previously established symmetry-guided active-space selection protocol based on symmetry-matched fractions (SMF-VQE) to simulate Diel-Alder and Alder-ene reactions in complex systems involving extended pi-conjugation and multiple bonding. Although absolute electronic energies obtained from the current protocol exhibit significant deviations from the values computed using CCSD method, the symmetry-guided active spaces yield substantial cancellation of deviations in the energy differences. As a result, reaction energies are predicted with error (relative to CCSD) less than one kcal per mol, while activation energies are reproduced within about five to six kcal per mol. The symmetry-guided protocol also reduces the large combinatorial space of active-space choices to a single symmetry-consistent selection for each reaction.
