Integrated Software/Hardware Execution Models for High-Accuracy Methods in Chemistry
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arXiv
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| Auteurs principaux: | , , , , , , , , , |
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| Format: | Preprint |
| Publié: |
2025
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| _version_ | 1866908572080668672 |
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| author | Bauman, Nicholas Panyala, Ajay Veis, Libor Brabec, Jiri Rigor, Paul Meyer, Randy Windh, Skyler Warner, Craig Brewer, Tony Kowalski, Karol |
| author_facet | Bauman, Nicholas Panyala, Ajay Veis, Libor Brabec, Jiri Rigor, Paul Meyer, Randy Windh, Skyler Warner, Craig Brewer, Tony Kowalski, Karol |
| contents | The effective deployment and application of advanced methodologies for quantum chemistry is inherently linked to the optimal usage of emerging and highly diversified computational resources. This paper examines the synergistic utilization of Micron memory technologies and Azure Quantum Element cloud computing in Density Matrix Renormalization Group (DMRG) simulations leveraging coupled-cluster (CC) downfolded/effective Hamiltonians based on the double unitary coupled cluster (DUCC) Ansatz. We analyze the performance of the DMRG-DUCC workflow, emphasizing the proper choice of hardware that reflects the numerical overheads associated with specific components of the workflow. We report a hybrid approach that takes advantage of Micron CXL hardware for the memory capacity intensive CC downfolding phase while employing AQE cloud computing for the less resource-intensive DMRG simulations. Furthermore, we analyze the performance of the scalable ExaChem suite of electronic simulations conducted on Micron prototype systems. |
| format | Preprint |
| id |
arxiv_https___arxiv_org_abs_2510_01205 |
| institution | arXiv |
| publishDate | 2025 |
| record_format | arxiv |
| spellingShingle | Integrated Software/Hardware Execution Models for High-Accuracy Methods in Chemistry Bauman, Nicholas Panyala, Ajay Veis, Libor Brabec, Jiri Rigor, Paul Meyer, Randy Windh, Skyler Warner, Craig Brewer, Tony Kowalski, Karol Computational Physics Chemical Physics Quantum Physics The effective deployment and application of advanced methodologies for quantum chemistry is inherently linked to the optimal usage of emerging and highly diversified computational resources. This paper examines the synergistic utilization of Micron memory technologies and Azure Quantum Element cloud computing in Density Matrix Renormalization Group (DMRG) simulations leveraging coupled-cluster (CC) downfolded/effective Hamiltonians based on the double unitary coupled cluster (DUCC) Ansatz. We analyze the performance of the DMRG-DUCC workflow, emphasizing the proper choice of hardware that reflects the numerical overheads associated with specific components of the workflow. We report a hybrid approach that takes advantage of Micron CXL hardware for the memory capacity intensive CC downfolding phase while employing AQE cloud computing for the less resource-intensive DMRG simulations. Furthermore, we analyze the performance of the scalable ExaChem suite of electronic simulations conducted on Micron prototype systems. |
| title | Integrated Software/Hardware Execution Models for High-Accuracy Methods in Chemistry |
| topic | Computational Physics Chemical Physics Quantum Physics |
| url | https://arxiv.org/abs/2510.01205 |