2024-10-21 パシフィック・ノースウェスト国立研究所(PNNL)
＜関連情報＞
- https://www.pnnl.gov/news-media/cloud-computing-captures-chemistry-code
- https://pubs.aip.org/aip/jcp/article/161/15/150902/3317271/Electronic-structure-simulations-in-the-cloud
クラウドコンピューティング環境における電子構造シミュレーション
Electronic structure simulations in the cloud computing environment
Eric J. Bylaska;Ajay Panyala;Nicholas P. Bauman;Bo Peng;Himadri Pathak;Daniel Mejia-Rodriguez;Niranjan Govind;David B. Williams-Young;Edoardo Aprà;Abhishek Bagusetty;Erdal Mutlu;Koblar A. Jackson;Tunna Baruah;Yoh Yamamoto;Mark R. Pederson;Kushantha P. K. Withanage;Jesús N. Pedroza-Montero;Jenna A. Bilbrey;Sutanay Choudhury;Jesun Firoz;Kristina M. Herman;Sotiris S. Xantheas;Paul Rigor;Fernando D. Vila;John J. Rehr;Mimi Fung;Adam Grofe;Conrad Johnston;Nathan Baker;Ken Kaneko;Hongbin Liu;Karol Kowalski
The Journal of Chemical Physics Published:October 21 2024
DOI:https://doi.org/10.1063/5.0226437
The transformative impact of modern computational paradigms and technologies, such as high-performance computing (HPC), quantum computing, and cloud computing, has opened up profound new opportunities for scientific simulations. Scalable computational chemistry is one beneficiary of this technological progress. The main focus of this paper is on the performance of various quantum chemical formulations, ranging from low-order methods to high-accuracy approaches, implemented in different computational chemistry packages and libraries, such as NWChem, NWChemEx, Scalable Predictive Methods for Excitations and Correlated Phenomena, ExaChem, and Fermi–Löwdin orbital self-interaction correction on Azure Quantum Elements, Microsoft’s cloud services platform for scientific discovery. We pay particular attention to the intricate workflows for performing complex chemistry simulations, associated data curation, and mechanisms for accuracy assessment, which is demonstrated with the Arrows automated workflow for high throughput simulations. Finally, we provide a perspective on the role of cloud computing in supporting the mission of leadership computational facilities.
