ArticleThe journal of physical chemistry. A2022
Spin Purification in Full-CI Quantum Monte Carlo via a First-Order Penalty Approach.
Article in The journal of physical chemistry. A, 2022. The graph could read no effect estimate from its abstract, so it casts no vote on the map. Cited by 9 papers.
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Who cites it
9 citing papers in PubMed.
- Stochastic Difference-Dedicated Configuration Interaction for Magnetic Exchange in Large Active Spaces.Journal of chemical theory and computation · 2026Article
- Capturing Correlation Effects in Positron Binding to Atoms and Molecules.Journal of chemical theory and computation · 2024Article
- Toward a Stochastic Complete Active Space Second-Order Perturbation Theory.The journal of physical chemistry. A · 2024Article
- Exploiting Locality in Full Configuration Interaction Quantum Monte Carlo for Fast Excitation Generation.Journal of chemical theory and computation · 2023Article
- The OpenMolcasJournal of chemical theory and computation · 2023Article
- Excited States, Symmetry Breaking, and Unphysical Solutions in State-Specific CASSCF Theory.The journal of physical chemistry. A · 2023Article
- Magnetic Interactions in a [Co(II)Journal of chemical theory and computation · 2023Article
- Resolution of Electronic States in Heisenberg Cluster Models within the Unitary Group Approach.Journal of chemical theory and computation · 2023Article
- FCIQMC-Tailored Distinguishable Cluster Approach: Open-Shell Systems.Journal of chemical theory and computation · 2022Article
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Authors and funding
5 authors.
Funding
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Abstract
In this article, we demonstrate that a first-order spin penalty scheme can be efficiently applied to the Slater determinant based Full-CI Quantum Monte Carlo (FCIQMC) algorithm, as a practical route toward spin purification. Two crucial applications are presented to demonstrate the validity and robustness of this scheme: the
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Registered trials
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