Revisiting ab-initio excited state forces from many-body Green's function formalism: approximations and benchmark

[2502.05144] Revisiting ab-initio excited state forces from many-body Green's function formalism: approximations and benchmark Skip to main content Search Submit Donate Log in Search arXiv Press Enter to search · Advanced search Condensed Matter > Materials Science arXiv:2502.05144 (cond-mat) [Submitted on 7 Feb 2025 ( v1 ), last revised 15 Aug 2026 (this version, v4)] Title: Revisiting ab-initio excited state forces from many-body Green's function formalism: approximations and benchmark Authors: Rafael R. Del Grande , David A. Strubbe View a PDF of the paper titled Revisiting ab-initio excited state forces from many-body Green's function formalism: approximations and benchmark, by Rafael R. Del Grande and 1 other authors View PDF HTML (experimental) Abstract: Ab initio techniques for studying the optical and vibrational properties of materials are well-established, but only a few recent studies have focused on the interaction between excitons and atomic vibrations. In this paper, we revisit the excited state forces method, based on GW/BSE and DFPT calculations and provide a practical implementation and straightforward workflow. We fixed issues from Ismail-Beigi and Louie's implementation in \textcolor{blue}{Phys. Rev. Lett. 90, 076401 (2003)} and use an approximation for GW-level electron-phonon coefficients that improves our calculations accuracy. We explore its technical aspects, including convergence and the quality of approximations used for CO molecule, LiF and monolayer MoS$_2$. We successfully apply this method to investigate diverse kinds of self-trapped excitons in LiF, including polaronic excitons, discuss excited state relaxation strategies and project excited state forces in phonon displacement to explore exciton-phonon interactions. Our results provide the tools to study exciton-phonon related phenomena in molecules in materials, including coherent phonon generation, such as resonant Raman, self-trapped excitons and excitonic insulators. Subjects: Materials Science (cond-mat.mtrl-sci) Cite as: arXiv:2502.05144 [cond-mat.mtrl-sci] (or arXiv:2502.05144v4 [cond-mat.mtrl-sci] for this version) https://doi.org/10.48550/arXiv.2502.05144 Focus to learn more arXiv-issued DOI via DataCite Submission history From: Rafael Del Grande [ view email ] [v1] Fri, 7 Feb 2025 18:23:39 UTC (6,345 KB) [v2] Mon, 17 Mar 2025 04:41:38 UTC (6,345 KB) [v3] Mon, 16 Mar 2026 16:56:37 UTC (5,263 KB) [v4] Sat, 15 Aug 2026 01:20:30 UTC (4,468 KB) Full-text links: Access Paper: View a PDF of the paper titled Revisiting ab-initio excited state forces from many-body Green's function formalism: approximations and benchmark, by Rafael R. Del Grande and 1 other authors View PDF HTML (experimental) TeX Source view license Current browse context: cond-mat.mtrl-sci < prev | next > new | recent | 2025-02 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

Related documents

• All-electron Dynamical Bethe-Salpeter Equation for Extended Systems with Atom-centered Orbital Basis#998254
• Many-Body Second Order Green's Function Theory for Ab Initio Molecular Quantum Electrodynamics#1076105
• Self-consistent effective field theory to nonuniversal Lee-Huang-Yang term in quantum droplets#617913
• Self-consistent effective field theory to nonuniversal Lee-Huang-Yang term in quantum droplets#617413
• SDKP Unified Field Theory Analysis of Kinetic Impedance at the Baryonic-Vacuum Interface (BVI)**#174197