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Analysis of institutional authors

Garcia-Blazquez, M ACorresponding AuthorPalacios, J JCorresponding Author

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April 7, 2025
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First-principles excitons in periodic systems with Gaussian density fitting and Ewald potential functions

Publicated to: Physical Review Research. 7 (1): 013156- - 2025-02-12 7(1), DOI: 10.1103/PhysRevResearch.7.013156

Authors:

García-Blázquez, MA; Palacios, JJ
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Affiliations

Facultad de Ciencias. Universidad Autónoma de Madrid - Author
Univ Autonoma Madrid, Condensed Matter Phys Ctr IFIMAC, Madrid 28049, Spain - Author
Univ Autonoma Madrid, Dept Condensed Matter Phys, Madrid 28049, Spain - Author
Univ Autonoma Madrid, Inst Nicolas Cabrera INC, Madrid 28049, Spain - Author
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Abstract

Excitons, namely, neutral excitations in a system of electrons arising from the electron-hole interaction, are often essential to explain optical measurements in materials. They are governed by the Bethe-Salpeter equation, which can be cast into a matrix form that is formally analogous to the one for electrons at the mean-field level. However, constructing the corresponding excitonic Hamiltonian in practice is challenging, specially from a computational perspective if one wishes to surpass effective models. Methods that enable such calculations from the different density-functional theory frameworks currently available are, therefore, convenient. In this work, we present an approach to solve the BSE starting from a self-consistent calculation in any nonmetallic solid by evaluating the electron-hole kernel in real space with a localized, Gaussian-type basis. It is based on the Gaussian density fitting or resolution of the identity approximation to reduce the initial quartic scaling in the basis dimension, in combination with the use of Ewald-type potential functions to automatically sum the conditionally convergent lattice series. The method inherits the features of the localized basis, in particular the reduced computational requirements due to the small and tunable Hilbert-space dimension, the natural adaptation to lower-dimensional systems or the possibility to evaluate optical matrix elements exactly. As an illustration of the computational implementation, we provide examples of exciton spectra and optical absorption in some paradigmatic 2D and 3D materials where the single-particle approximation fails qualitatively.
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Keywords

Auxiliary basis-setsElectron-hole excitationsGreens-functionOptical-propertiesQuasi-particleRi-cc2 calculationsSemiconductorsSolid argonSummationValence

Quality index

Bibliometric impact. Analysis of the contribution and dissemination channel

The work has been published in the journal Physical Review Research 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, 2025, it was in position 25/114, thus managing to position itself as a Q1 (Primer Cuartil), in the category Physics, Multidisciplinary.

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 2026-04-05:

  • WoS: 1
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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 2026-04-05:

  • 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: 3.
  • 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: 3 (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.
  • The number of mentions on the social network X (formerly Twitter): 13 (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.
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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 (GARCIA BLAZQUEZ, MANUEL ANTONIO) and Last Author (PALACIOS BURGOS, JUAN JOSE).

the authors responsible for correspondence tasks have been GARCIA BLAZQUEZ, MANUEL ANTONIO and PALACIOS BURGOS, JUAN JOSE.

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Awards linked to the item

M. A. G.-B. is deeply grateful to A. J. Uria-& Aacute;lvarez, J. K. Desmarais and J. J. Esteve-Paredes for truly helpful discus-sions. Also M. A. G.-B. acknowledges financial support from Universidad Autonoma de Madrid through a FPI-UAM grant. The authors acknowledge financial support from the Spanish MICINN (grants Nos. PID2019-109539GB-C43, TED2021-131323B-I00, and PID2022-141712NB-C21) , the Maria de Maeztu Program for Units of Excellence in R&D (Grant No. CEX2018-000805-M) , the Generalitat Valenciana through the Program Prometeo (2021/017) , the Comunidad de Madrid and Spanish State through the Recovery, Transformation and Resilience Plan [Materiales Disruptivos Bidimension-ales (2D) , MAD2D-CM-UAM7 Materiales Avanzados] , and the European Union through the EU funds. The authors thankfully acknowledge Red Espanola de Supercomputacion for the computational resources provided by Universidad de Malaga through the Projects No. FI-2024-2-0016 and No. FI-2024-3-0010.
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