Capturing many-body correlation effects with quantum and classical computing
Fuente:
arXiv
Gespeichert in:
| Hauptverfasser: | , , , , , |
|---|---|
| Format: | Preprint |
| Veröffentlicht: |
2024
|
| Schlagworte: | |
| Online-Zugang: | |
| Tags: |
Tag hinzufügen
Keine Tags, Fügen Sie den ersten Tag hinzu!
|
| _version_ | 1866913236372160512 |
|---|---|
| author | Kowalski, Karol Bauman, Nicholas P. Low, Guang Hao Roetteler, Martin Rehr, John J. Vila, Fernando D. |
| author_facet | Kowalski, Karol Bauman, Nicholas P. Low, Guang Hao Roetteler, Martin Rehr, John J. Vila, Fernando D. |
| contents | 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. |
| format | Preprint |
| id |
arxiv_https___arxiv_org_abs_2402_11418 |
| institution | arXiv |
| publishDate | 2024 |
| record_format | arxiv |
| spellingShingle | Capturing many-body correlation effects with quantum and classical computing Kowalski, Karol Bauman, Nicholas P. Low, Guang Hao Roetteler, Martin Rehr, John J. Vila, Fernando D. Quantum Physics 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. |
| title | Capturing many-body correlation effects with quantum and classical computing |
| topic | Quantum Physics |
| url | https://arxiv.org/abs/2402.11418 |