Electric field gradient calculations for ice VIII and IX using polarizable embedding: a comparative study on classical computers and quantum simulators

Nagy, Daniel, Reinholdt, Peter, Jensen, Phillip W.K., Kjellgren, Erik Rosendahl, Ziems, Karl Michael, Fitzpatrick, Aaron, Knecht, Stefan, Kongsted, Jacob, Coriani, Sonia and Sauer, Stephan P.A. (2024) Electric field gradient calculations for ice VIII and IX using polarizable embedding: a comparative study on classical computers and quantum simulators. Journal of Physical Chemistry A, 128 (30), 6305-6315. (doi:10.1021/acs.jpca.4c02697).

Abstract

We test the performance of the polarizable embedding variational quantum eigensolver self-consistent field (PE-VQE-SCF) model for computing electric field gradients with comparisons to conventional complete active space self-consistent-field (CASSCF) calculations and experimental results. We compute quadrupole coupling constants for ice VIII and ice IX. We find close agreement of the quantum-computing PE-VQE-SCF results with the results from the classical PE-CASSCF calculations and with experiment. Furthermore, we observe that the inclusion of the environment is crucial for obtaining results that match the experimental data. The calculations for ice VIII are within the experimental uncertainty for both CASSCF and VQE-SCF for oxygen and lie close to the experimental value for ice IX as well. With the VQE-SCF, which is based on an adaptive derivative-assembled problem-tailored (ADAPT) ansatz, we find that the inclusion of the environment and the size of the different basis sets do not directly affect the gate counts. However, by including an explicit environment, the wavefunction and therefore the optimization problem become more complicated, which usually results in the need to include more operators from the operator pool, thereby increasing the depth of the circuit.

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Contributors

Author: Karl Michael Ziems

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