ArticleJournal of chemical theory and computation2023
Benchmark Phaseless Auxiliary-Field Quantum Monte Carlo Method for Small Molecules.
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 3 papers.
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3 citing papers in PubMed.
- Nuclear Gradients from Auxiliary-Field Quantum Monte Carlo and Their Applications in ML-Driven Geometry Optimization and Transition State Search.Journal of chemical theory and computation · 2026Article
- 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
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Authors and funding
5 authors.
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Abstract
We report a scalable Fortran implementation of the phaseless auxiliary-field quantum Monte Carlo (ph-AFQMC) and demonstrate its excellent performance and beneficial scaling with respect to system size. Furthermore, we investigate modifications of the phaseless approximation that can help to reduce the overcorrelation problems common to the ph-AFQMC. We apply the method to the 26 molecules in the HEAT set, the benzene molecule, and water clusters. We observe a mean absolute deviation of the total energy of 1.15 kcal/mol for the molecules in the HEAT set, close to chemical accuracy. For the benzene molecule, the modified algorithm despite using a single-Slater-determinant trial wavefunction yields the same accuracy as the original phaseless scheme with 400 Slater determinants. Despite these improvements, we find systematic errors for the CN, CO
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