Bayesian phase difference estimation algorithm for direct calculation of fine structure splitting: accelerated simulation of relativistic and quantum many-body effects

• URL: http://arxiv.org/abs/2212.02058v1
• Date: Mon, 5 Dec 2022 06:46:37 GMT
• Title: Bayesian phase difference estimation algorithm for direct calculation of fine structure splitting: accelerated simulation of relativistic and quantum many-body effects
• Authors: Kenji Sugisaki, V. S. Prasannaa, Satoshi Ohshima, Takahiro Katagiri, Yuji Mochizuki, B. K. Sahoo, B. P. Das
• Abstract summary: We implement the recently-proposed quantum algorithm, the Bayesian Phase Difference Estimation (BPDE) approach, to accurately compute fine-structure splittings. Our numerical simulations reveal that the BPDE algorithm, can predict the fine-structure splitting to Boron-like ions to within 605.3 cm$-1$ of root mean square deviations from the experimental ones.
• Score: 0.0
• License: http://creativecommons.org/licenses/by/4.0/
• Abstract: In this work, we implement the recently-proposed quantum algorithm, the Bayesian Phase Difference Estimation (BPDE) approach, to accurately compute fine-structure splittings, which are relativistic in origin and it also depends on quantum many-body (electron correlation) effects, of appropriately chosen states of atomic systems, including highly-charged superheavy ions. Our numerical simulations reveal that the BPDE algorithm, in the Dirac--Coulomb--Breit framework, can predict the fine-structure splitting to Boron-like ions to within 605.3 cm$^{-1}$ of root mean square deviations from the experimental ones, in the (1s, 2s, 2p, 3s, 3p) active space. We performed our simulations of relativistic and electron correlation effects on Graphics Processing Unit (GPU) by utilizing NVIDIA's cuQuantum, and observe a $\times 42.7$ speedup as compared to the CPU-only simulations in an 18-qubit active space.

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