Phonon self-energy corrections: To screen, or not to screen
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"created": "2023-07-03T08:16:36.898863+00:00",
"metadata": {
"doi": "10.24435/materialscloud:dx-bw",
"status": "published",
"title": "Phonon self-energy corrections: To screen, or not to screen",
"mcid": "2023.103",
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"keywords": [
"MARVEL/DD3",
"SNSF",
"H2020",
"PRACE",
"electron-phonon coupling",
"first principles",
"phonons",
"2D materials"
],
"conceptrecid": "1681",
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"references": [
{
"type": "Preprint",
"doi": "10.48550/arXiv.2212.11806",
"url": "https://arxiv.org/abs/2212.11806",
"comment": "Preprint where the data is discussed",
"citation": "J. Berges, N. Girotto, T. Wehling, N. Marzari, S. Ponc\u00e9, arXiv:2212.11806 (2022)"
}
],
"publication_date": "Jul 03, 2023, 14:07:56",
"license": "GNU General Public License v2.0 or later",
"id": "1817",
"description": "First-principles calculations of phonons are often based on the adiabatic approximation and on Brillouin-zone samplings that might not always be sufficient to capture the subtleties of Kohn anomalies. These shortcomings can be addressed through corrections to the phonon self-energy arising from the low-energy electrons. The exact self-energy involves a product of a bare and a screened electron-phonon vertex [Rev. Mod. Phys. 89, 015003 (2017)]; still, calculations often employ two adiabatically screened vertices, which have been proposed as a reliable approximation for self-energy differences [Phys. Rev. B 82, 165111 (2010)]. We assess the accuracy of both approaches in estimating the phonon spectral functions of model Hamiltonians and the adiabatic low-temperature phonon dispersions of monolayer TaS\u2082 and doped MoS\u2082. We find that the approximate method yields excellent corrections at low computational cost, due to its designed error cancellation to first order, while using a bare vertex could in principle improve these results but is challenging in practice. We offer an alternative strategy based on downfolding to partially screened phonons and interactions [Phys. Rev. B 92, 245108 (2015)]. This is a natural scheme to include electron-electron interactions and tackle phonons in strongly correlated materials and the frequency dependence of the electron-phonon vertex.\n\nThis record contains (i) a patch for the PHonon and EPW codes of Quantum ESPRESSO, (ii) the Python scripts and data necessary to create all figures shown in our paper, (iii) a minimal working example of the optimization of quadrupole tensors, and (iv) the Quantum ESPRESSO input files we have used.",
"version": 2,
"contributors": [
{
"email": "jan.berges@uni-bremen.de",
"affiliations": [
"U Bremen Excellence Chair, Bremen Center for Computational Materials Science, and MAPEX Center for Materials and Processes, University of Bremen, D-28359 Bremen, Germany"
],
"familyname": "Berges",
"givennames": "Jan"
},
{
"affiliations": [
"Institute of Physics, HR-10000 Zagreb, Croatia"
],
"familyname": "Girotto",
"givennames": "Nina"
},
{
"affiliations": [
"I. Institute of Theoretical Physics, University of Hamburg, D-22607 Hamburg, Germany",
"The Hamburg Centre for Ultrafast Imaging, D-22761 Hamburg, Germany"
],
"familyname": "Wehling",
"givennames": "Tim"
},
{
"affiliations": [
"Theory and Simulation of Materials (THEOS), \u00c9cole Polytechnique F\u00e9d\u00e9rale de Lausanne, CH-1015 Lausanne, Switzerland",
"National Centre for Computational Design and Discovery of Novel Materials (MARVEL), \u00c9cole Polytechnique F\u00e9d\u00e9rale de Lausanne, CH-1015 Lausanne, Switzerland",
"U Bremen Excellence Chair, Bremen Center for Computational Materials Science, and MAPEX Center for Materials and Processes, University of Bremen, D-28359 Bremen, Germany"
],
"familyname": "Marzari",
"givennames": "Nicola"
},
{
"affiliations": [
"Institute of Condensed Matter and Nanosciences, Universit\u00e9 catholique de Louvain, BE-1348 Louvain-la-Neuve, Belgium",
"National Centre for Computational Design and Discovery of Novel Materials (MARVEL), \u00c9cole Polytechnique F\u00e9d\u00e9rale de Lausanne, CH-1015 Lausanne, Switzerland"
],
"familyname": "Ponc\u00e9",
"givennames": "Samuel"
}
],
"edited_by": 576
},
"updated": "2023-09-21T15:36:01.570094+00:00"
}