Student or educator? Sign up with your school email and get 6 months of Pro free.
CoChat
Sign Up
Cited by 566

The DOI matches its Crossref record; 66 of the 66 references it cites were found in a registry or an index.

Towards an assessment of the accuracy of density functional theory for first principles simulations of water

Grossman, Jeffrey C., Schwegler, Eric, Draeger, Erik W., Gygi, François, Galli, Giulia·2004·The Journal of Chemical Physics
DOI 10.1063/1.1630560
Open this paper in CoChat — free account

Abstract

A series of Car–Parrinello (CP) molecular dynamics simulations of water are presented, aimed at assessing the accuracy of density functional theory in describing the structural and dynamical properties of water at ambient conditions. We found negligible differences in structural properties obtained using the Perdew–Burke–Ernzerhof or the Becke–Lee–Yang–Parr exchange and correlation energy functionals; we also found that size effects, although not fully negligible when using 32 molecule cells, are rather small. In addition, we identified a wide range of values of the fictitious electronic mass (μ) entering the CP Lagrangian for which the electronic ground state is accurately described, yielding trajectories and average properties that are independent of the value chosen. However, care must be exercised not to carry out simulations outside this range, where structural properties may artificially depend on μ. In the case of an accurate description of the electronic ground state, and in the absence of proton quantum effects, we obtained an oxygen–oxygen correlation function that is overstructured compared to experiment, and a diffusion coefficient which is approximately ten times smaller.

Overview

The claims and statistics of this paper haven’t been checked yet.

Run the check — free, no account needed. It reads the open-access text and checks the sources it cites.

A few free checks a day · papers already verified open instantly · results are public

Integrity signals

Registry

Crossref · 10.1063/1.1630560

Cites

66 of 66 references verified0 citation errors · 0 not checkable

Statistics

Verification

Claims the paper makes

The claims and statistics of this paper haven’t been checked yet.

Run the check — free, no account needed. It reads the open-access text and checks the sources it cites.

A few free checks a day · papers already verified open instantly · results are public

Self-check

Percentages, sums and reported differences re-computed from the paper’s own numbers.

The self-check needs the paper’s full text.

Citations

Cites

Show all 66 references

Cited by

See all 566

Metadata

Authors
Grossman, J. C., Schwegler, E., Draeger, E. W., Gygi, F., & Galli, G.
Venue
The Journal of Chemical Physics
Publisher
AIP Publishing
Published
2004-01-01
Volume
120
Issue
1
Pages
300-311
ISSN
  • 0021-9606 (ISSN-L)
  • 1089-7690
DOI
10.1063/1.1630560
OpenAlex
W2075414432
Cited by
566
References
66
FWCI
19.40
Type
journal article
Language
en
Open access
closed

About these checks

Registry, retraction, Cites and statistics results are computed, not judged, with one exception: a printed reference that no index lists is read once by a model before it counts as a citation error. Claims are extracted by a model and kept only when their quote appears verbatim in the text; each cited source is then checked, with a model’s help, for whether it says what the claim relies on. Those verdicts can be wrong — read the claim’s quote and the cited source before relying on one.

Statistics and arithmetic are recomputed, not judged.

Confidence bands are shown only for fields calibrated on our annotated test set. None is calibrated yet, so no band is shown.

What counts as a claim ›How we measure confidence ›How we check this ›

Are you an author, or do you see a problem with this page? Request a review

How to cite

Cite CoChat for the checks on this page, and the paper for its own findings.

This page
CoChat. (2026). Citation check: Towards an assessment of the accuracy of density functional theory for first principles simulations of water. https://app.cochat.ai/papers/10.1063/1.1630560
The paper
Grossman, J. C., Schwegler, E., Draeger, E. W., Gygi, F., & Galli, G. (2004). Towards an assessment of the accuracy of density functional theory for first principles simulations of water. The Journal of Chemical Physics. https://doi.org/10.1063/1.1630560

Data sources

Bibliographic data: Semantic Scholar, OpenAlex, Crossref.

Contains information from the Semantic Scholar Academic Graph Datasets, made available under the ODC Attribution License (ODC-BY 1.0).

Semantic Scholar’s data is described in: Kinney, R., et al. (2023). The Semantic Scholar Open Data Platform. arXiv:2301.10140.