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QMCPACK: an open source ab initio quantum Monte Carlo package for the electronic structure of atoms, molecules and solids.
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
Size Consistent Excited States via Algorithmic Transformations between Variational Principles.
Shea JAR, Neuscamman E.
Shea JAR, et al.
J Chem Theory Comput. 2017 Dec 12;13(12):6078-6088. doi: 10.1021/acs.jctc.7b00923. Epub 2017 Nov 30.
J Chem Theory Comput. 2017.
PMID: 29140699
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Communication: A mean field platform for excited state quantum chemistry.
Shea JAR, Neuscamman E.
Shea JAR, et al.
J Chem Phys. 2018 Aug 28;149(8):081101. doi: 10.1063/1.5045056.
J Chem Phys. 2018.
PMID: 30193500
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Tracking Excited States in Wave Function Optimization Using Density Matrices and Variational Principles.
Tran LN, Shea JAR, Neuscamman E.
Tran LN, et al. Among authors: shea jar.
J Chem Theory Comput. 2019 Sep 10;15(9):4790-4803. doi: 10.1021/acs.jctc.9b00351. Epub 2019 Aug 23.
J Chem Theory Comput. 2019.
PMID: 31393725
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A Generalized Variational Principle with Applications to Excited State Mean Field Theory.
Shea JAR, Gwin E, Neuscamman E.
Shea JAR, et al.
J Chem Theory Comput. 2020 Mar 10;16(3):1526-1540. doi: 10.1021/acs.jctc.9b01105. Epub 2020 Feb 22.
J Chem Theory Comput. 2020.
PMID: 32017562
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N5-Scaling Excited-State-Specific Perturbation Theory.
Clune R, Shea JAR, Neuscamman E.
Clune R, et al. Among authors: shea jar.
J Chem Theory Comput. 2020 Oct 13;16(10):6132-6141. doi: 10.1021/acs.jctc.0c00308. Epub 2020 Sep 8.
J Chem Theory Comput. 2020.
PMID: 32816474
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Studying excited-state-specific perturbation theory on the Thiel set.
Clune R, Shea JAR, Hardikar TS, Tuckman H, Neuscamman E.
Clune R, et al. Among authors: shea jar.
J Chem Phys. 2023 Jun 14;158(22):224113. doi: 10.1063/5.0146975.
J Chem Phys. 2023.
PMID: 37293960
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