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Estimating molecular thermal averages with the quantum equation of motion and informationally complete measurements
- Source :
- Entropy 26, 722 (2024)
- Publication Year :
- 2024
-
Abstract
- By leveraging the Variational Quantum Eigensolver (VQE), the ``quantum equation of motion" (qEOM) method established itself as a promising tool for quantum chemistry on near term quantum computers, and has been used extensively to estimate molecular excited states. Here, we explore a novel application of this method, employing it to compute thermal averages of quantum systems, specifically molecules like ethylene and butadiene. A drawback of qEOM is that it requires measuring the expectation values of a large number of observables on the ground state of the system, and the number of necessary measurements can become a bottleneck of the method. In this work we focus on measurements through informationally complete positive operator-valued measures (IC-POVMs) to achieve a reduction in the measurements overheads. We show with numerical simulations that the qEOM combined with IC-POVM measurements ensures a satisfactory accuracy in the reconstruction of the thermal state with a reasonable number of shots.<br />Comment: 7 pages, 9 figures
- Subjects :
- Quantum Physics
Subjects
Details
- Database :
- arXiv
- Journal :
- Entropy 26, 722 (2024)
- Publication Type :
- Report
- Accession number :
- edsarx.2406.04475
- Document Type :
- Working Paper
- Full Text :
- https://doi.org/10.3390/e26090722