ArticleJournal of chemical theory and computation2024
Toward Large-Scale AFQMC Calculations: Large Time Step Auxiliary-Field Quantum Monte Carlo.
Article in Journal of chemical theory and computation, 2024. The graph could read no effect estimate from its abstract, so it casts no vote on the map. Cited by 2 papers.
What it found
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The abstract states no effect estimate the extractor could read, or names no intervention and outcome on the map, so this paper lights no cell and moves no belief. It is still indexed, cited and linked below.
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Who cites it
2 citing papers in PubMed.
- Self-Refinement of Auxiliary-Field Quantum Monte Carlo via Non-Orthogonal Configuration Interaction.Journal of chemical theory and computation · 2025Article
- Toward Large-Scale AFQMC Calculations: Large Time Step Auxiliary-Field Quantum Monte Carlo.Journal of chemical theory and computation · 2024Article
Corrections and comments
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Authors and funding
5 authors.
Funding
No grant is acknowledged in the PubMed record.
Abstract
We report modifications of the ph-AFQMC algorithm that allow the use of large time steps and reliable time step extrapolation. Our modified algorithm eliminates size-consistency errors present in the standard algorithm when large time steps are employed. We investigate various methods to approximate the exponential of the one-body operator within the AFQMC framework, distinctly demonstrating the superiority of Krylov methods over the conventional Taylor expansion. We assess various propagators within AFQMC and demonstrate that the Split-2 propagator is the optimal method, exhibiting the smallest time-step errors. For the HEAT set molecules, the time-step extrapolated energies deviate on average by only 0.19 kcal/mol from the accurate small time-step energies. For small water clusters, we obtain accurate complete basis-set binding energies using time-step extrapolation with a mean absolute error of 0.07 kcal/mol compared to CCSD(T). Using large time-step ph-AFQMC for the N
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Registered trials
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