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Electronic structure simulations in the cloud computing environment.
Bylaska EJ, Panyala A, Bauman NP, Peng B, Pathak H, Mejia-Rodriguez D, Govind N, Williams-Young DB, Aprà E, Bagusetty A, Mutlu E, Jackson KA, Baruah T, Yamamoto Y, Pederson MR, Withanage KPK, Pedroza-Montero JN, Bilbrey JA, Choudhury S, Firoz J, Herman KM, Xantheas SS, Rigor P, Vila FD, Rehr JJ, Fung M, Grofe A, Johnston C, Baker N, Kaneko K, Liu H, Kowalski K. Bylaska EJ, et al. Among authors: liu h. J Chem Phys. 2024 Oct 21;161(15):150902. doi: 10.1063/5.0226437. J Chem Phys. 2024. PMID: 39431777
Acceleration without Disruption: DFT Software as a Service.
Ju F, Wei X, Huang L, Jenkins AJ, Xia L, Zhang J, Zhu J, Yang H, Shao B, Dai P, Williams-Young DB, Mayya A, Hooshmand Z, Efimovskaya A, Baker NA, Troyer M, Liu H. Ju F, et al. Among authors: liu h. J Chem Theory Comput. 2024 Dec 24;20(24):10838-10851. doi: 10.1021/acs.jctc.4c00940. Epub 2024 Dec 11. J Chem Theory Comput. 2024. PMID: 39661351 Free PMC article.
Ab initio two-component Ehrenfest dynamics.
Ding F, Goings JJ, Liu H, Lingerfelt DB, Li X. Ding F, et al. Among authors: liu h. J Chem Phys. 2015 Sep 21;143(11):114105. doi: 10.1063/1.4930985. J Chem Phys. 2015. PMID: 26395685
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