ArticleJournal of chemical theory and computation2023
Exploiting Locality in Full Configuration Interaction Quantum Monte Carlo for Fast Excitation Generation.
Article in Journal of chemical theory and computation, 2023. The graph could read no effect estimate from its abstract, so it casts no vote on the map. Cited by 5 papers.
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Who cites it
5 citing papers in PubMed.
- Stochastic Difference-Dedicated Configuration Interaction for Magnetic Exchange in Large Active Spaces.Journal of chemical theory and computation · 2026Article
- Stochastic-SplitGAS: A Quantum Monte Carlo Multi-Reference Perturbation Theory Based on the Imaginary-Time Evolution of Effective Hamiltonians.Journal of chemical theory and computation · 2025Article
- Prediction ofInternational journal of molecular sciences · 2025Article
- Fighting Noise with Noise: A Stochastic Projective Quantum Eigensolver.Journal of chemical theory and computation · 2024Article
- Toward a Stochastic Complete Active Space Second-Order Perturbation Theory.The journal of physical chemistry. A · 2024Article
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Authors and funding
3 authors.
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Abstract
In this paper, we propose an improved excitation generation algorithm for the full configuration interaction quantum Monte Carlo method, which is particularly effective in systems described by localized orbitals. The method is an extension of the precomputed heat-bath strategy of Holmes et al., with more effective sampling of double excitations and a novel approach for nonuniform sampling of single excitations. We demonstrate the effectiveness of the algorithm for a chain of 30 hydrogen atoms with atom-localized orbitals, a stack of benzene molecules, and an Fe(II)-porphyrin model complex, whereby we show an overall efficiency gain by a factor of two to four, as measured by variance reduction per wall-clock time.
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