Electric Field Gradient Calculations for Ice VIII and IX using Polarizable Embedding: A Comparative Study on Classical Computers and Quantum Simulators
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Electric Field Gradient Calculations for Ice VIII and IX using Polarizable Embedding: A Comparative Study on Classical Computers and Quantum Simulators. / Nagy, Dániel; Reinholdt, Peter; Jensen, Phillip Wagner Kastberg; Kjellgren, Erik Rosendahl; Ziems, Karl Michael; Fitzpatrick, Aaron; Knecht, Stefan; Kongsted, Jacob; Coriani, Sonia; Sauer, Stephan P. A.
arxiv.org, 2024.Research output: Working paper › Preprint › Research
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TY - UNPB
T1 - Electric Field Gradient Calculations for Ice VIII and IX using Polarizable Embedding: A Comparative Study on Classical Computers and Quantum Simulators
AU - Nagy, Dániel
AU - Reinholdt, Peter
AU - Jensen, Phillip Wagner Kastberg
AU - Kjellgren, Erik Rosendahl
AU - Ziems, Karl Michael
AU - Fitzpatrick, Aaron
AU - Knecht, Stefan
AU - Kongsted, Jacob
AU - Coriani, Sonia
AU - Sauer, Stephan P. A.
PY - 2024/4/24
Y1 - 2024/4/24
N2 - 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.
AB - 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.
U2 - 10.48550/arXiv.2404.14531
DO - 10.48550/arXiv.2404.14531
M3 - Preprint
VL - 2404.14531
BT - Electric Field Gradient Calculations for Ice VIII and IX using Polarizable Embedding: A Comparative Study on Classical Computers and Quantum Simulators
PB - arxiv.org
ER -
ID: 389547201