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Recent developments in the general atomic and molecular electronic structure system.
Barca GMJ, Bertoni C, Carrington L, Datta D, De Silva N, Deustua JE, Fedorov DG, Gour JR, Gunina AO, Guidez E, Harville T, Irle S, Ivanic J, Kowalski K, Leang SS, Li H, Li W, Lutz JJ, Magoulas I, Mato J, Mironov V, Nakata H, Pham BQ, Piecuch P, Poole D, Pruitt SR, Rendell AP, Roskop LB, Ruedenberg K, Sattasathuchana T, Schmidt MW, Shen J, Slipchenko L, Sosonkina M, Sundriyal V, Tiwari A, Galvez Vallejo JL, Westheimer B, Włoch M, Xu P, Zahariev F, Gordon MS. Barca GMJ, et al. Among authors: rendell ap. J Chem Phys. 2020 Apr 21;152(15):154102. doi: 10.1063/5.0005188. J Chem Phys. 2020. PMID: 32321259
Novel Computer Architectures and Quantum Chemistry.
Gordon MS, Barca G, Leang SS, Poole D, Rendell AP, Galvez Vallejo JL, Westheimer B. Gordon MS, et al. Among authors: rendell ap. J Phys Chem A. 2020 Jun 11;124(23):4557-4582. doi: 10.1021/acs.jpca.0c02249. Epub 2020 May 21. J Phys Chem A. 2020. PMID: 32379450
Faster Self-Consistent Field (SCF) Calculations on GPU Clusters.
Barca GMJ, Alkan M, Galvez-Vallejo JL, Poole DL, Rendell AP, Gordon MS. Barca GMJ, et al. Among authors: rendell ap. J Chem Theory Comput. 2021 Dec 14;17(12):7486-7503. doi: 10.1021/acs.jctc.1c00720. Epub 2021 Nov 15. J Chem Theory Comput. 2021. PMID: 34780186
Toward an extreme-scale electronic structure system.
Galvez Vallejo JL, Snowdon C, Stocks R, Kazemian F, Yan Yu FC, Seidl C, Seeger Z, Alkan M, Poole D, Westheimer BM, Basha M, De La Pierre M, Rendell A, Izgorodina EI, Gordon MS, Barca GMJ. Galvez Vallejo JL, et al. J Chem Phys. 2023 Jul 28;159(4):044112. doi: 10.1063/5.0156399. J Chem Phys. 2023. PMID: 37497819
The General Atomic and Molecular Electronic Structure System (GAMESS): Novel Methods on Novel Architectures.
Zahariev F, Xu P, Westheimer BM, Webb S, Galvez Vallejo J, Tiwari A, Sundriyal V, Sosonkina M, Shen J, Schoendorff G, Schlinsog M, Sattasathuchana T, Ruedenberg K, Roskop LB, Rendell AP, Poole D, Piecuch P, Pham BQ, Mironov V, Mato J, Leonard S, Leang SS, Ivanic J, Hayes J, Harville T, Gururangan K, Guidez E, Gerasimov IS, Friedl C, Ferreras KN, Elliott G, Datta D, Cruz DDA, Carrington L, Bertoni C, Barca GMJ, Alkan M, Gordon MS. Zahariev F, et al. Among authors: rendell ap. J Chem Theory Comput. 2023 Oct 24;19(20):7031-7055. doi: 10.1021/acs.jctc.3c00379. Epub 2023 Oct 4. J Chem Theory Comput. 2023. PMID: 37793073
16 results