TDEP: Temperature Dependent Effective Potentials
The Temperature Dependent Effective Potential (TDEP) method is a versatile and efficient approach to include temperature in ab initio materials simulations based on phonon theory. TDEP can be used to describe thermodynamic properties in classical and quantum ensembles, and several response propertie...
| Autores: | , , , , , , , , , , , , |
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| Tipo de recurso: | otro |
| Estado: | Versión publicada |
| Fecha de publicación: | 2024 |
| País: | España |
| Institución: | Consejo Superior de Investigaciones Científicas (CSIC) |
| Repositorio: | DIGITAL.CSIC. Repositorio Institucional del CSIC |
| OAI Identifier: | oai:digital.csic.es:10261/391729 |
| Acceso en línea: | http://hdl.handle.net/10261/391729 |
| Access Level: | acceso abierto |
| Palabra clave: | Physics Phonons Temperature Anharmonicity Thermal transport Neutron spectroscopy Raman spectroscopy |
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TDEP: Temperature Dependent Effective PotentialsKnoop, FlorianShulumba, NinaCastellano, AloïsBatista, JoséFarris, RobertaVerstraete, Matthieu J.Heine, MatthewBroido, DavidKim, DennisKlarbring, JohanAbrikosov, Igor A.Simak, Sergei I.Hellman, OllePhysicsPhononsTemperatureAnharmonicityThermal transportNeutron spectroscopyRaman spectroscopyThe Temperature Dependent Effective Potential (TDEP) method is a versatile and efficient approach to include temperature in ab initio materials simulations based on phonon theory. TDEP can be used to describe thermodynamic properties in classical and quantum ensembles, and several response properties ranging from thermal transport to Neutron and Raman spectroscopy. A stable and fast reference implementation is given in the software package of the same name described here. The underlying theoretical framework and foundation is briefly sketched with an emphasis on discerning the conceptual difference between bare and effective phonon theory, in both self-consistent and non-self-consistent formulations. References to numerous applications and more in-depth discussions of the theory are given.F.K. and O.H. acknowledge support from the Swedish Research Council (VR) program 2020- 04630, and the Swedish e-Science Research Centre (SeRC). Work at Boston College was supported by the U.S. Department of Energy (DOE), Office of Science, Basic Energy Sciences (BES) under Award #DE-SC0021071. M.J.V., A.C., and J.P.B. acknowledge funding by ARC project DREAMS (G.A. 21/25-11) funded by Federation Wallonie Bruxelles and ULiege, and by Excellence of Science project CONNECT number 40007563 funded by FWO and FNRS. R.F. acknowledges financial support by the Spanish State Research Agency under grant number PID2022-139776NB-C62 funded by MCIN/AEI/ 10.13039/501100011033 and by ERDF A way of making Europe. J. K. acknowledges support from the Swedish Research Council (VR) program 2021-00486. I.A.A. and S.I.S. acknowledge support by the Swedish Government Strategic Research Area in Materials Science on Functional Materials at Linköping University (Faculty Grant SFO-Mat-LiU No. 2009 00971). I.A.A. is a Wallenberg Scholar (grant no. KAW-2018.0194). S.I.S. acknowledges the support from Swedish Research Council (VR) (Project No. 2023-05247) and the ERC (synergy grant FASTCORR project 854843). F.K. thanks Christian Carbogno for introducing him to Olle.Peer reviewedOpen JournalsSwedish Research CouncilSwedish e-Science Research CentreDepartment of Energy (US)Fédération Wallonie-BruxellesResearch Foundation - FlandersFonds de La Recherche Scientifique (Belgique)Agencia Estatal de Investigación (España)Ministerio de Ciencia e Innovación (España)Linköping UniversityEuropean Research CouncilFarris, Roberta [0000-0001-6710-0100 ]Consejo Superior de Investigaciones Científicas [https://ror.org/02gfc7t72]202520252024info:eu-repo/semantics/otherhttp://purl.org/coar/resource_type/c_7babPublisher's versioninfo:eu-repo/semantics/publishedVersioninfo:eu-repo/semantics/articleapplication/pdfhttp://hdl.handle.net/10261/391729reponame:DIGITAL.CSIC. Repositorio Institucional del CSICinstname:Consejo Superior de Investigaciones Científicas (CSIC)Inglés#PLACEHOLDER_PARENT_METADATA_VALUE##PLACEHOLDER_PARENT_METADATA_VALUE#info:eu-repo/grantAgreement/AEI/Plan Estatal de Investigación Científica y Técnica y de Innovación 2021-2023/PID2022-139776NB-C62info:eu‐repo/grantAgreement/ERC//854843The underlying dataset has been published as supplementary material of the article in the publisher platform at DOI 10.21105/joss.06150https://doi.org/10.21105/joss.06150Síinfo:eu-repo/semantics/openAccessoai:digital.csic.es:10261/3917292026-05-22T06:33:51Z |
| dc.title.none.fl_str_mv |
TDEP: Temperature Dependent Effective Potentials |
| title |
TDEP: Temperature Dependent Effective Potentials |
| spellingShingle |
TDEP: Temperature Dependent Effective Potentials Knoop, Florian Physics Phonons Temperature Anharmonicity Thermal transport Neutron spectroscopy Raman spectroscopy |
| title_short |
TDEP: Temperature Dependent Effective Potentials |
| title_full |
TDEP: Temperature Dependent Effective Potentials |
| title_fullStr |
TDEP: Temperature Dependent Effective Potentials |
| title_full_unstemmed |
TDEP: Temperature Dependent Effective Potentials |
| title_sort |
TDEP: Temperature Dependent Effective Potentials |
| dc.creator.none.fl_str_mv |
Knoop, Florian Shulumba, Nina Castellano, Aloïs Batista, José Farris, Roberta Verstraete, Matthieu J. Heine, Matthew Broido, David Kim, Dennis Klarbring, Johan Abrikosov, Igor A. Simak, Sergei I. Hellman, Olle |
| author |
Knoop, Florian |
| author_facet |
Knoop, Florian Shulumba, Nina Castellano, Aloïs Batista, José Farris, Roberta Verstraete, Matthieu J. Heine, Matthew Broido, David Kim, Dennis Klarbring, Johan Abrikosov, Igor A. Simak, Sergei I. Hellman, Olle |
| author_role |
author |
| author2 |
Shulumba, Nina Castellano, Aloïs Batista, José Farris, Roberta Verstraete, Matthieu J. Heine, Matthew Broido, David Kim, Dennis Klarbring, Johan Abrikosov, Igor A. Simak, Sergei I. Hellman, Olle |
| author2_role |
author author author author author author author author author author author author |
| dc.contributor.none.fl_str_mv |
Swedish Research Council Swedish e-Science Research Centre Department of Energy (US) Fédération Wallonie-Bruxelles Research Foundation - Flanders Fonds de La Recherche Scientifique (Belgique) Agencia Estatal de Investigación (España) Ministerio de Ciencia e Innovación (España) Linköping University European Research Council Farris, Roberta [0000-0001-6710-0100 ] Consejo Superior de Investigaciones Científicas [https://ror.org/02gfc7t72] |
| dc.subject.none.fl_str_mv |
Physics Phonons Temperature Anharmonicity Thermal transport Neutron spectroscopy Raman spectroscopy |
| topic |
Physics Phonons Temperature Anharmonicity Thermal transport Neutron spectroscopy Raman spectroscopy |
| description |
The Temperature Dependent Effective Potential (TDEP) method is a versatile and efficient approach to include temperature in ab initio materials simulations based on phonon theory. TDEP can be used to describe thermodynamic properties in classical and quantum ensembles, and several response properties ranging from thermal transport to Neutron and Raman spectroscopy. A stable and fast reference implementation is given in the software package of the same name described here. The underlying theoretical framework and foundation is briefly sketched with an emphasis on discerning the conceptual difference between bare and effective phonon theory, in both self-consistent and non-self-consistent formulations. References to numerous applications and more in-depth discussions of the theory are given. |
| publishDate |
2024 |
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2024 2025 2025 |
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info:eu-repo/semantics/other http://purl.org/coar/resource_type/c_7bab Publisher's version info:eu-repo/semantics/publishedVersion |
| dc.type.openaire.fl_str_mv |
info:eu-repo/semantics/article |
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other |
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publishedVersion |
| dc.identifier.none.fl_str_mv |
http://hdl.handle.net/10261/391729 |
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http://hdl.handle.net/10261/391729 |
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Inglés |
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Inglés |
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#PLACEHOLDER_PARENT_METADATA_VALUE# #PLACEHOLDER_PARENT_METADATA_VALUE# info:eu-repo/grantAgreement/AEI/Plan Estatal de Investigación Científica y Técnica y de Innovación 2021-2023/PID2022-139776NB-C62 info:eu‐repo/grantAgreement/ERC//854843 The underlying dataset has been published as supplementary material of the article in the publisher platform at DOI 10.21105/joss.06150 https://doi.org/10.21105/joss.06150 Sí |
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info:eu-repo/semantics/openAccess |
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openAccess |
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application/pdf |
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Open Journals |
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Open Journals |
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reponame:DIGITAL.CSIC. Repositorio Institucional del CSIC instname:Consejo Superior de Investigaciones Científicas (CSIC) |
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Consejo Superior de Investigaciones Científicas (CSIC) |
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