DC24: A new density coherence functional for multiconfiguration density-coherence functional theory.

Dayou Zhang, Yinan Shu, Donald G Truhlar

Abstract read

In one paragraph

Article in Journal of computational chemistry, 2025. The graph could read no effect estimate from its abstract, so it casts no vote on the map. Cited by 1 paper.

0numbers the graph read from it

0cells of the map it votes in

1citing 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

1 citing paper in PubMed.

DC24: A new density coherence functional for multiconfiguration density-coherence functional theory.Journal of computational chemistry · 2025
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

3 authors.

Dayou ZhangDepartment of Chemistry, Chemical Theory Center, and Minnesota Supercomputing Institute, University of Minnesota, Minneapolis, Minnesota, USA.ORCID https://orcid.org/0000-0002-5393-657X

Yinan ShuDepartment of Chemistry, Chemical Theory Center, and Minnesota Supercomputing Institute, University of Minnesota, Minneapolis, Minnesota, USA.ORCID https://orcid.org/0000-0002-8371-0221

Donald G TruhlarDepartment of Chemistry, Chemical Theory Center, and Minnesota Supercomputing Institute, University of Minnesota, Minneapolis, Minnesota, USA.ORCID https://orcid.org/0000-0002-7742-7294

Funding

Air Force Office of Scientific Research FA9550-20-1-0360

6 · The paper itself

Abstract

In this study, we explored several alternative functional forms to construct more accurate and more physical density coherence (DC) functionals for multiconfiguration density-coherence functional theory. Each functional is parameterized against the same database as used in our previous work. The best DC functional, which is called DC24, has a more physical interpretation, and-as a side benefit-it also has a mean unsigned error of 1.73 kcal/mol, which is a 9% improvement as compared to the previous functional. The article also contains a new definition of the unpaired electron density, which may be useful in other contexts as well.

Indexed as

density coherencedensity functional developmentdensity matrixmulticonfiguration nonclassical‐energy functional theoryunpaired density

Identifiers

PMID39513638

DOI10.1002/jcc.27522

PMCPMC11683761

What OpenQuestion holds

Textmetadata

LicenceCC BY

Read underepoch 390

Registered trials

None linked

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.