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• W3098080027 abstract "Model space quantum Monte Carlo (MSQMC) is an extension of full configuration interaction QMC that allows us to calculate quasi-degenerate and excited electronic states by sampling the effective Hamiltonian in the model space. We introduce a novel algorithm based on the state-selective partitioning for the effective Hamiltonian using left eigenvectors to calculate several electronic states simultaneously at much less computational cost than the original MSQMC with the energy-dependent partitioning. The sampling of walkers in MSQMC is analyzed in the single reference limit using a stochastic algorithm for higher-order perturbation energies by the analogy of the deterministic case utilizing a full configuration interaction program. We further develop size-consistency corrections of the initiator adaptation (i-MSQMC) in three different ways, i.e., the coupled electron pair approximation, a posteriori, and second-order perturbative corrections. It is clearly demonstrated that most of the initiator error is originating from the deficiency of proper scaling of correlation energy due to its truncated CI nature of the initiator approximation and that the greater part of the error can be recovered by the size-consistency corrections developed in this work." @default.
• W3098080027 created "2020-11-23" @default.
• W3098080027 creator A5049168710 @default.
• W3098080027 date "2017-12-26" @default.
• W3098080027 modified "2023-09-24" @default.
• W3098080027 title "Multi-state effective Hamiltonian and size-consistency corrections in stochastic configuration interactions" @default.
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• W3098080027 doi "https://doi.org/10.1063/1.5003222" @default.
• W3098080027 hasPubMedId "https://pubmed.ncbi.nlm.nih.gov/29289145" @default.
• W3098080027 hasPublicationYear "2017" @default.
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