On the potentially transformative role of auxiliary-field quantum Monte Carlo in quantum chemistry: A highly accurate method for transition metals and beyond.

James Shee, John L Weber, David R Reichman, Richard A Friesner, Shiwei Zhang

Abstract read

In one paragraph

Article in The Journal of chemical physics, 2023. The graph could read no effect estimate from its abstract, so it casts no vote on the map. Cited by 2 papers.

0numbers the graph read from it

0cells of the map it votes in

2citing papers in PubMed

–field-weighted citation impact

1 · What the graph read from it

What it found

Each row is one number read from the abstract, on the scale the paper reported it, with its interval. Left of the dashed line favours the treatment, right favours the comparator. Under each row is the sentence it came from. New to these charts? A ten-minute tutorial.

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.

2 · The registry

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.

Neither the registry nor the abstract names a trial number. If this is a trial report, that itself is worth knowing.

3 · Its place in the literature

Who cites it

2 citing papers in PubMed.

Why Sulfur is Important in Lincosamide Antibiotics.Chem · 2025
Article
Scalar Relativistic All-Electron and PseudopotentialThe journal of physical chemistry. A · 2024
Article

4 · The record

Corrections and comments

PubMed lists nothing against this paper. Absence here is not a guarantee, only a check that was made.

5 · Who and what money

Authors and funding

5 authors.

James SheeKenneth S. Pitzer Center for Theoretical Chemistry, Department of Chemistry, University of California, Berkeley, California 94720, USA.ORCID 0000-0001-8333-8151

John L WeberDepartment of Chemistry, Columbia University, 3000 Broadway, New York, New York 10027, USA.ORCID 0000-0002-4937-9651

David R ReichmanDepartment of Chemistry, Columbia University, 3000 Broadway, New York, New York 10027, USA.ORCID 0000-0002-5265-5637

Richard A FriesnerDepartment of Chemistry, Columbia University, 3000 Broadway, New York, New York 10027, USA.

Shiwei ZhangCenter for Computational Quantum Physics, Flatiron Institute, 162 5th Avenue, New York, New York 10010, USA.ORCID 0000-0001-9635-170X

Funding

Towards a quantum-mechanical understanding of proton-coupled electron transfer and transition metal reactivity in biological processesF32GM142231 · NIGMS · UNIVERSITY OF CALIFORNIA BERKELEY · PI SHEE, JAMES · 2021 to 2022

$134k

NIGMS NIH HHS F32 GM142231

6 · The paper itself

Abstract

Approximate solutions to the ab initio electronic structure problem have been a focus of theoretical and computational chemistry research for much of the past century, with the goal of predicting relevant energy differences to within "chemical accuracy" (1 kcal/mol). For small organic molecules, or in general, for weakly correlated main group chemistry, a hierarchy of single-reference wave function methods has been rigorously established, spanning perturbation theory and the coupled cluster (CC) formalism. For these systems, CC with singles, doubles, and perturbative triples is known to achieve chemical accuracy, albeit at O(N

Identifiers

PMID37061483

DOI10.1063/5.0134009

PMCPMC10089686

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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.