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QMCPACK: an open source ab initio quantum Monte Carlo package for the electronic structure of atoms, molecules and solids.
Kim J, Baczewski AT, Beaudet TD, Benali A, Bennett MC, Berrill MA, Blunt NS, Borda EJL, Casula M, Ceperley DM, Chiesa S, Clark BK, Clay RC, Delaney KT, Dewing M, Esler KP, Hao H, Heinonen O, Kent PRC, Krogel JT, Kylänpää I, Li YW, Lopez MG, Luo Y, Malone FD, Martin RM, Mathuriya A, McMinis J, Melton CA, Mitas L, Morales MA, Neuscamman E, Parker WD, Pineda Flores SD, Romero NA, Rubenstein BM, Shea JAR, Shin H, Shulenburger L, Tillack AF, Townsend JP, Tubman NM, Van Der Goetz B, Vincent JE, Yang DC, Yang Y, Zhang S, Zhao L. Kim J, et al. Among authors: rubenstein bm. J Phys Condens Matter. 2018 May 16;30(19):195901. doi: 10.1088/1361-648X/aab9c3. Epub 2018 Mar 27. J Phys Condens Matter. 2018. PMID: 29582782
QMCPACK: Advances in the development, efficiency, and application of auxiliary field and real-space variational and diffusion quantum Monte Carlo.
Kent PRC, Annaberdiyev A, Benali A, Bennett MC, Landinez Borda EJ, Doak P, Hao H, Jordan KD, Krogel JT, Kylänpää I, Lee J, Luo Y, Malone FD, Melton CA, Mitas L, Morales MA, Neuscamman E, Reboredo FA, Rubenstein B, Saritas K, Upadhyay S, Wang G, Zhang S, Zhao L. Kent PRC, et al. J Chem Phys. 2020 May 7;152(17):174105. doi: 10.1063/5.0004860. J Chem Phys. 2020. PMID: 32384844
Machine Learning Diffusion Monte Carlo Forces.
Huang C, Rubenstein BM. Huang C, et al. Among authors: rubenstein bm. J Phys Chem A. 2023 Jan 12;127(1):339-355. doi: 10.1021/acs.jpca.2c05904. Epub 2022 Dec 28. J Phys Chem A. 2023. PMID: 36576803
37 results