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Grant support

Authors acknowledge support from Spanish Agencia Estatal de Investigacion (Grant Nos. PID2019-107338RB-C66, PID2019-109555GB-I00 and RTC-2016-5681-7), and the Eusko Jaurlaritza and UPV/EHU (Grant Nos. PIBA19-0004 and IT1246-19). DSP also acknowledges support from the European Union (EU) through Horizon 2020 (FET-Open project SPRING Grant No. 863098).

Analysis of institutional authors

Mansouri, MasoudCorresponding Author

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Article

GW approximation for open-shell molecules: a first-principles study

Publicated to:NEW JOURNAL OF PHYSICS. 23 (9): - 2021-09-01 23(9), DOI: 10.1088/1367-2630/ac1bf3

Authors: Mansouri, Masoud; Casanova, David; Koval, Peter; Sanchez-Portal, Daniel;

Affiliations

Basque Fdn Sci, Ikerbasque, Bilbao 48009, Euskadi, Spain - Author
Ctr Mixto CSIC UPV EHU, Ctr Fis Mat, Paseo Manuel de Lardizabal 4, Donostia San Sebastian 20018, Spain - Author
Donostia Int Phys Ctr DIPC, Paseo Manuel de Lardizabal 4, Donostia San Sebastian 20018, Spain - Author
Simune Atomist SL, Av Tolosa 76, Donostia San Sebastian 20018, Spain - Author

Abstract

A prerequisite to characterize magnetic materials is the capability to describe systems containing unpaired electrons. In this study, we benchmark the one-shot GW (G (0) W (0)) on top of different unrestricted mean-field solutions for open-shell molecules using Dunning's correlation-consistent basis sets expanded in terms of Gaussian functions. We find that the G (0) W (0) correction to hybrid functionals provides reasonably accurate results for the ionization energies of open-shell systems when compared to those obtained from high-level ab initio methods. Moreover, the quality of the G (0) W (0) exchange-correlation approximation is evaluated by the discrepancy between the ionization energy of the neutral molecules and the electron affinity of the corresponding cations. Furthermore, we assess the capability of the GW to reproduce the correct energy ordering of molecular spin-orbitals. To such an aim, we thoroughly discuss three open-shell molecules CN, NH2, and O-2, for which approximate functionals fail to correctly capture the single-electron spectrum. Particularly, we demonstrate that the overestimation of the exchange energy in the studied spin-orbitals is reduced by the GW dynamic correlation term, restoring the molecular orbital ordering. Interestingly, we find that deviations of the exchange and correlation energies, in comparison with our ab initio reference, can be very different for molecular orbitals with different symmetry, e.g. sigma and pi-type orbitals.

Keywords

BreakdownComputationDensity-functional theoryDielectric-constantElectron affinityExchangeGaussian-2Green's function methodsGreens-functionGw approximationIonization energyIonization-potentialsMolecular orbitalsPhotoionizationSpin

Quality index

Bibliometric impact. Analysis of the contribution and dissemination channel

The work has been published in the journal NEW JOURNAL OF PHYSICS due to its progression and the good impact it has achieved in recent years, according to the agency Scopus (SJR), it has become a reference in its field. In the year of publication of the work, 2021, it was in position , thus managing to position itself as a Q1 (Primer Cuartil), in the category Physics and Astronomy (Miscellaneous).

From a relative perspective, and based on the normalized impact indicator calculated from the Field Citation Ratio (FCR) of the Dimensions source, it yields a value of: 2.33, which indicates that, compared to works in the same discipline and in the same year of publication, it ranks as a work cited above average. (source consulted: Dimensions Jun 2025)

Specifically, and according to different indexing agencies, this work has accumulated citations as of 2025-06-09, the following number of citations:

  • WoS: 4
  • Scopus: 7
  • OpenCitations: 6

Impact and social visibility

From the perspective of influence or social adoption, and based on metrics associated with mentions and interactions provided by agencies specializing in calculating the so-called "Alternative or Social Metrics," we can highlight as of 2025-06-09:

  • The use, from an academic perspective evidenced by the Altmetric agency indicator referring to aggregations made by the personal bibliographic manager Mendeley, gives us a total of: 10.
  • The use of this contribution in bookmarks, code forks, additions to favorite lists for recurrent reading, as well as general views, indicates that someone is using the publication as a basis for their current work. This may be a notable indicator of future more formal and academic citations. This claim is supported by the result of the "Capture" indicator, which yields a total of: 10 (PlumX).

With a more dissemination-oriented intent and targeting more general audiences, we can observe other more global scores such as:

  • The Total Score from Altmetric: 5.05.
  • The number of mentions on the social network X (formerly Twitter): 7 (Altmetric).

Leadership analysis of institutional authors

There is a significant leadership presence as some of the institution’s authors appear as the first or last signer, detailed as follows: First Author (MANSOURI, MASOUD) .

the author responsible for correspondence tasks has been MANSOURI, MASOUD.