Erik Rosendahl Kjellgren, Peter Reinholdt, Aaron Fitzpatrick, Walter N Talarico, Phillip W K Jensen, Stephan P A Sauer, Sonia Coriani, Stefan Knecht, Jacob Kongsted
We formulate and implement the Variational Quantum Eigensolver Self Consistent Field (VQE-SCF) algorithm in combination with polarizable embedding (PE), thereby extending PE to the regime of quantum computing. We test the resulting algorithm, PE-VQE-SCF, on quantum simulators and demonstrate that the computational stress on the quantum device is only slightly increased in terms of gate counts compared to regular VQE-SCF. On the other hand, no increase in shot noise was observed. We illustrate how PE-VQE-SCF may lead to the modeling of real chemical systems using a simulation of the reaction barrier of the Diels-Alder reaction between furan and ethene as an example...
March 28, 2024: Journal of Chemical Physics