ArticleJournal of chemical theory and computation2024
Beyond Single-Reference Fixed-Node Approximation in
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 3 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.
The trial behind it
Trials whose registry record cites this paper, or whose number appears in the abstract. A trial that started after this paper was published is citing it as background, not reporting it.
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Who cites it
3 citing papers in PubMed.
- Nodal Error behind Discrepancies between Coupled Cluster and Diffusion Monte Carlo.Journal of chemical theory and computation · 2026Article
- Basis Set Incompleteness Errors in Fixed-Node Diffusion Monte Carlo Calculations on Noncovalent Interactions.Journal of chemical theory and computation · 2025Article
- Best-of-both-worlds computational approaches to difficult-to-model dissociation reactions on metal surfaces.Chemical science · 2025Review
Corrections and comments
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Authors and funding
4 authors.
Funding
No grant is acknowledged in the PubMed record.
Abstract
Diffusion Monte Carlo (DMC) is an exact technique to project out the ground state (GS) of a Hamiltonian. Since the GS is always bosonic, in Fermionic systems, the projection needs to be carried out while imposing antisymmetric constraints, which is a nondeterministic polynomial hard problem. In practice, therefore, the application of DMC on electronic structure problems is made by employing the fixed-node (FN) approximation, consisting of performing DMC with the constraint of having a fixed, predefined nodal surface. How do we get the nodal surface? The typical approach, applied in systems having up to hundreds or even thousands of electrons, is to obtain the nodal surface from a preliminary mean-field approach (typically, a density functional theory calculation) used to obtain a single Slater determinant. This is known as single reference. In this paper, we propose a new approach, applicable to systems as large as the C
Identifiers
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Registered trials
Read under generation 80e0d062 · epoch 390. Bibliography from PubMed, PubMed Central and OpenAlex; grants from NIH RePORTER; trial links from ClinicalTrials.gov; estimates, votes and beliefs from the OpenQuestion graph.