Electric Field Gradient Calculations for Ice VIII and IX using Polarizable Embedding: A Comparative Study on Classical Computers and Quantum Simulators

Dániel Nagy, Peter Reinholdt, Phillip Wagner Kastberg Jensen, Erik Rosendahl Kjellgren, Karl Michael Ziems, Aaron Fitzpatrick, Stefan Knecht, Jacob Kongsted, Sonia Coriani, Stephan P. A. Sauer

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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 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 becomes more complicated, which usually results in the need to include more operators from the operator pool, thereby increasing the depth of the circuit.
Original languageEnglish
JournalJournal of Physical Chemistry Part A: Molecules, Spectroscopy, Kinetics, Environment and General Theory
Volume128
Issue number30
Pages (from-to)6305-6315
Number of pages11
ISSN1089-5639
DOIs
Publication statusPublished - 17 Jul 2024

Keywords

  • Faculty of Science
  • nuclear quadrupole coupling
  • electric field gradient
  • ice
  • Quantum Computing
  • multiconfigurational self-consistent field
  • Polarizable Embedding

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