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Analysis of institutional authors

Uría-álvarez, Alejandro JoséCorresponding AuthorGarcia-Blazquez, M AAuthorPalacios, Juan JoseAuthor

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July 8, 2024
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Efficient computation of optical excitations in two-dimensional materials with the Xatu code

Publicated to: Computer Physics Communications. 295 109001- - 2024-02-01 295(), DOI: 10.1016/j.cpc.2023.109001

Authors:

Uría-Alvarez, AJ; Esteve-Paredes, JJ; García-Blázquez, MA; Palacios, JJ
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Affiliations

Inst Nicolas Cabrera, Condensed Matter Phys Ctr IFIMAC, Madrid 28049, Spain - Author
Univ Autonoma Madrid, Dept Fis Mat Condensada, Madrid 28049, Spain - Author

Abstract

Here we describe an efficient numerical implementation of the Bethe-Salpeter equation to obtain the excitonic spectrum of semiconductors. This is done on the electronic structure calculated either at the simplest tight-binding level or through density functional theory calculations based on local orbitals. We use a simplified model for the electron-electron interactions which considers atomic orbitals as point-like orbitals and a phenomenological screening. The optical conductivity can then be optionally computed within the Kubo formalism. Our results for paradigmatic two-dimensional materials such as hBN and MoS2, when compared with those of more sophisticated first-principles methods, are excellent and envision a practical use of our implementation beyond the computational limitations of such methods. Program summary Program Title: Xatu CPC Library link to program files: https://doi.org/10.17632/kj4rt95pvc.1 Developer's repository link: https://github.com/alejandrojuria/xatu Licensing provisions: GPLv3 Programming language: C++, Fortran, Python Nature of problem: The exciton spectrum is obtained as the solution of the Bethe-Salpeter equation for insulators and semi-conductors. Constructing the equation involves determining the screening of the electrostatic interaction and then determining the matrix elements of the interaction kernel, which are computationally-intensive tasks, specially if one takes a purely ab-initio approach. Solution method: The Bethe-Salpeter equation can be efficiently set up and solved assuming that the basis of the reference electronic structure calculation, obtained either from tight-binding models or density functional theory with actual localized orbitals, corresponds to point-like localized orbitals. This, in addition to using an effective screening instead of computing the dielectric constant, allows to obtain the interaction kernel at very low computational cost and, thereof, the exciton spectrum as well as the light absorption of materials. Additional comments including restrictions and unusual features: The code requires using at least C++11, given that it uses version-specific features. All linear algebra routines have been delegated to the Armadillo library.
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Keywords

Band-gapsBethe-salpeter equationDielectric-constantExcitonLocalized orbitalsMany-body physicsOpticsQuasi-particleSemiconductorTight-bindinTight-binding

Quality index

Bibliometric impact. Analysis of the contribution and dissemination channel

The work has been published in the journal COMPUTER PHYSICS COMMUNICATIONS due to its progression and the good impact it has achieved in recent years, according to the agency WoS (JCR), it has become a reference in its field. In the year of publication of the work, 2024 there are still no calculated indicators, but in 2023, it was in position 4/61, thus managing to position itself as a Q1 (Primer Cuartil), in the category Physics, Mathematical. Notably, the journal is positioned above the 90th percentile.

Independientemente del impacto esperado determinado por el canal de difusión, es importante destacar el impacto real observado de la propia aportación.

Según las diferentes agencias de indexación, el número de citas acumuladas por esta publicación hasta la fecha 2026-04-02:

  • WoS: 9
  • Scopus: 7
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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 2026-04-02:

  • 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: 9.
  • 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: 8 (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: 2.
  • The number of mentions on the social network X (formerly Twitter): 2 (Altmetric).

It is essential to present evidence supporting full alignment with institutional principles and guidelines on Open Science and the Conservation and Dissemination of Intellectual Heritage. A clear example of this is:

  • The work has been submitted to a journal whose editorial policy allows open Open Access publication.
  • Assignment of a Handle/URN as an identifier within the deposit in the Institutional Repository: http://hdl.handle.net/10486/709644
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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 (ESTEVE PAREDES, JUAN JOSE) and Last Author (PALACIOS BURGOS, JUAN JOSE).

the author responsible for correspondence tasks has been ESTEVE PAREDES, JUAN JOSE.

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Awards linked to the item

The authors acknowledge financial support from Spanish MICINN (Grant Nos. PID2019-109539GB-C43, TED2021-131323B-I00 & PID2022-141712NB-C21) , Maria de Maeztu Program for Units of Excellence in R&D (Grant No. CEX2018-000805-M) , Comunidad Autonoma de Madrid through the Nanomag COST-CM Program (Grant No. S2018/NMT-4321) , Generalitat Valenciana through Programa Prometeo (2021/017) , and the computational resources provided by Centro de Computacion Cientifica of the Universidad Autonoma de Madrid and Red Espanola de Supercomputacion.
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