2024/02/18 by Karol Kowalski, Nicholas P. Bauman, Kowalski, Karol +9 · 1 citation
Computer Science · Physics and Astronomy · #FOS: Physical sciences #Quantum Computing Algorithms and Architecture #Quantum Mechanics and Applications #Quantum Physics (quant-ph) #Quantum many-body systems
paper · pdf · doi:10.48550/arxiv.2402.11418
openalex publication_date 2024/02/18 · openalex created_date 2024/02/22 · openalex updated_date 2026/07/30
Theoretical descriptions of excited states of molecular systems in high-energy regimes are crucial for supporting and driving many experimental efforts at light source facilities. However, capturing their complicated correlation effects requires formalisms that provide a hierarchical infrastructure of approximations. These approximations lead to an increased overhead in classical computing methods, and therefore, decisions regarding the ranking of approximations and the quality of results must be made on purely numerical grounds. The emergence of quantum computing methods has the potential to change this situation. In this study, we demonstrate the efficiency of Quantum Phase Estimator (QPE) in identifying core-level states relevant to x-ray photoelectron spectroscopy. We compare and validate the QPE predictions with exact diagonalization and real-time equation-of-motion coupled cluster formulations, which are some of the most accurate methods for states dominated by collective correlation effects.