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TDEP:Temperature Dependent Effective Potentials
Linköping University, Department of Physics, Chemistry and Biology, Theoretical Physics. Linköping University, Faculty of Science & Engineering.ORCID iD: 0000-0002-7132-039X
Linköping University, Faculty of Science & Engineering. Linköping University, Department of Physics, Chemistry and Biology, Theoretical Physics.ORCID iD: 0000-0002-2374-7487
Université de Liège, Belgium.
Université de Liège, Belgium.
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2024 (English)In: Journal of Open Source Software, E-ISSN 2475-9066, Vol. 9, no 94, article id 6150Article in journal (Refereed) Published
Abstract [en]

The Temperature Dependent Effective Potential (TDEP) method is a versatile and efficient approach to include temperature in a binitio 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.

Place, publisher, year, edition, pages
Open journals , 2024. Vol. 9, no 94, article id 6150
National Category
Condensed Matter Physics
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URN: urn:nbn:se:liu:diva-200749DOI: 10.21105/joss.06150OAI: oai:DiVA.org:liu-200749DiVA, id: diva2:1836048
Available from: 2024-02-08 Created: 2024-02-08 Last updated: 2024-02-08

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Knoop, FlorianShulumba, NinaKlarbring, JohanAbrikosov, Igor A.Simak, Sergei I.

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