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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: neuscamman e. 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
Amplitude Determinant Coupled Cluster with Pairwise Doubles.
Zhao L, Neuscamman E. Zhao L, et al. Among authors: neuscamman e. J Chem Theory Comput. 2016 Dec 13;12(12):5841-5850. doi: 10.1021/acs.jctc.6b00812. Epub 2016 Nov 30. J Chem Theory Comput. 2016. PMID: 27951670
Charge-transfer excited states: Seeking a balanced and efficient wave function ansatz in variational Monte Carlo.
Blunt NS, Neuscamman E. Blunt NS, et al. Among authors: neuscamman e. J Chem Phys. 2017 Nov 21;147(19):194101. doi: 10.1063/1.4998197. J Chem Phys. 2017. PMID: 29166112
Using the recently introduced variation-after-response method [E. Neuscamman, J. Chem. Phys. 145, 081103 (2016)], this ansatz allows a crucial orbital optimization step to be performed beyond a configuration interaction singles expansion, while only requiring calcul …
Using the recently introduced variation-after-response method [E. Neuscamman, J. Chem. Phys. 145, 081103 (2016)], this ansatz …
46 results