TDEP : Temperature Dependent Effective Potentials
Knoop, Florian (Linköping University)
Shulumba, Nina (Linköping University)
Castellano, Aloïs (Université de Liège)
Alvarinhas Batista, J.P. (Université de Liège)
Farris, Roberta (Institut Català de Nanociència i Nanotecnologia)
Verstraete, Matthieu J. (Université de Liège)
Heine, Matthew (Boston College. Department of Physics)
Broido, David (Boston College. Department of Physics)
Kim, Dennis S. (University of California, Los Angeles)
Klarbring, Johan (Linköping University)
Abrikosov, Igor A. (Linköping University)
Simak, Sergei I. (Linköping University)
Hellman, Olle (Weizmann Institute of Science)

Date:	2024
Abstract:	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.
Grants:	Agencia Estatal de Investigación PID2022-139776NB-C62
Rights:	Aquest document està subjecte a una llicència d'ús Creative Commons. Es permet la reproducció total o parcial, la distribució, la comunicació pública de l'obra i la creació d'obres derivades, fins i tot amb finalitats comercials, sempre i quan es reconegui l'autoria de l'obra original.
Language:	Anglès
Document:	Article ; recerca ; Versió publicada
Subject:	Physics ; Phonons ; Temperature ; Anharmonicity ; Thermal transport ; Neutron spectroscopy ; Raman spectroscopy
Published in:	The Journal of Open Source Software, Vol. 9, Núm. 94 (February 2024) , art. 6150, ISSN 2475-9066

DOI: 10.21105/joss.06150

7 p, 229.1 KB

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Research literature > UAB research groups literature > Research Centres and Groups (research output) > Experimental sciences > Catalan Institute of Nanoscience and Nanotechnology (ICN2)
Articles > Research articles
Articles > Published articles