Wigner-Seitz truncated TDDFT approach for the calculation of exciton binding energies in solids

[2303.13389] Wigner-Seitz truncated TDDFT approach for the calculation of exciton binding energies in solids Skip to main content Search Submit Donate Log in Search arXiv Press Enter to search · Advanced search Condensed Matter > Materials Science arXiv:2303.13389 (cond-mat) [Submitted on 23 Mar 2023] Title: Wigner-Seitz truncated TDDFT approach for the calculation of exciton binding energies in solids Authors: M. Arruabarrena , A. Leonardo , A. Ayuela View a PDF of the paper titled Wigner-Seitz truncated TDDFT approach for the calculation of exciton binding energies in solids, by M. Arruabarrena and 2 other authors View PDF HTML (experimental) Abstract: Time-Dependent Density Functional Theory (TDDFT) has been currently established as a computationally cheaper, yet effective, alternative to the Many-Body Perturbation Theory (MBPT) for calculating the optical properties of solids. Within the Linear Response formalism, the optical absorption spectra are in good agreement with experiments, as well as the direct determination of the exciton binding energies. However, the family of exchange-correlation kernels known as long-range corrected (LRC) kernels that correctly capture excitonic features have difficulties simultaneously producing good-looking spectra and accurate exciton binding energies. More recently, this discrepancy has been partially overcome by a hybrid-TDDFT approach. We show that the key resides in the numerical treatment of the long-range Coulomb singular term. We carefully study the effect of this term, both in the pure-TDDFT and hybrid approach using a Wigner-Seitz truncated kernel. We find that computing this term presents technical difficulties that are hard to overcome in both approaches, and that points to the need for a better description of the electron-hole interaction. Subjects: Materials Science (cond-mat.mtrl-sci) Cite as: arXiv:2303.13389 [cond-mat.mtrl-sci] (or arXiv:2303.13389v1 [cond-mat.mtrl-sci] for this version) https://doi.org/10.48550/arXiv.2303.13389 Focus to learn more arXiv-issued DOI via DataCite Related DOI : https://doi.org/10.1103/PhysRevB.108.235210 Focus to learn more DOI(s) linking to related resources Submission history From: Mikel Arruabarrena [ view email ] [v1] Thu, 23 Mar 2023 16:03:42 UTC (1,771 KB) Full-text links: Access Paper: View a PDF of the paper titled Wigner-Seitz truncated TDDFT approach for the calculation of exciton binding energies in solids, by M. Arruabarrena and 2 other authors View PDF HTML (experimental) TeX Source view license Current browse context: cond-mat.mtrl-sci < prev | next > new | recent | 2023-03 Change to browse by: cond-mat References & Citations NASA ADS Google Scholar Semantic Scholar export BibTeX citation Loading... BibTeX formatted citation × loading... Data provided by: Bookmark Bibliographic Tools Bibliographic and Citation Tools Bibliographic Explorer Toggle Bibliographic Explorer ( What is the Explorer? ) Connected Papers Toggle Connected Papers ( What is Connected Papers? ) Litmaps Toggle Litmaps ( What is Litmaps? ) scite.ai Toggle scite Smart Citations ( What are Smart Citations? ) Code, Data, Media Code, Data and Media Associated with this Article alphaXiv Toggle alphaXiv ( What is alphaXiv? ) Links to Code Toggle CatalyzeX Code Finder for Papers ( What is CatalyzeX? ) DagsHub Toggle DagsHub ( What is DagsHub? ) GotitPub Toggle Gotit.pub ( What is GotitPub? ) Huggingface Toggle Hugging Face ( What is Huggingface? ) ScienceCast Toggle ScienceCast ( What is ScienceCast? ) Demos Demos Replicate Toggle Replicate ( What is Replicate? ) Spaces Toggle Hugging Face Spaces ( What is Spaces? ) Spaces Toggle TXYZ.AI ( What is TXYZ.AI? ) Related Papers Recommenders and Search Tools Link to Influence Flower Influence Flower ( What are Influence Flowers? ) Core recommender toggle CORE Recommender ( What is CORE? ) IArxiv recommender toggle IArxiv Recommender ( What is IArxiv? ) Author Venue Institution Topic About arXivLabs arXivLabs: experimental projects with community collaborators arXivLabs is a framework that allows collaborators to develop and share new arXiv features directly on our website. Both individuals and organizations that work with arXivLabs have embraced and accepted our values of openness, community, excellence, and user data privacy. arXiv is committed to these values and only works with partners that adhere to them. Have an idea for a project that will add value for arXiv's community? Learn more about arXivLabs . Which authors of this paper are endorsers? | Disable MathJax ( What is MathJax? ) We gratefully acknowledge support from our major funders , member institutions , , and all contributors. About · Help · Contact · Subscribe · Copyright · Privacy · Accessibility · Operational Status (opens in new tab) Major funding support from

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