TDEP: Temperature Dependent Effective Potentials

Knoop, Florian; Shulumba, Nina; Castellano, Aloïs; Batista, J. P. Alvarinhas; Farris, Roberta; Verstraete, Matthieu J.; Heine, Matthew; Broido, David; Kim, Dennis S.; Klarbring, Johan; Abrikosov, Igor A.; Simak, Sergei I.; Hellman, Olle

doi:10.21105/joss.06150

Title: TDEP: Temperature Dependent Effective Potentials

Journal Article · Thu Feb 01 00:00:00 UTC 2024 · Journal of Open Source Software

DOI: https://doi.org/10.21105/joss.06150 · OSTI ID:2341510

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Linköping University (Sweden); Boston College
Linköping University (Sweden)
Université de Liège (Belgium)
Catalan Institute of Nanoscience and Nanotechnology - ICN2 (BIST and CSIC), Bellaterra (Spain)
Université de Liège (Belgium); University of Utrecht (The Netherlands)
Boston College, Chestnut Hill, MA (United States)
University of California, Los Angeles (UCLA), CA (United States)
Linköping University (Sweden); Imperial College, London (United Kingdom)
Linköping University (Sweden); Uppsala University (Sweden)
Weizmann Institute of Science, Rehovot (Israel)

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.

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Research Organization:: Boston College, Chestnut Hill, MA (United States)

Sponsoring Organization:: Spanish State Research Agency; USDOE Office of Science (SC), Basic Energy Sciences (BES). Materials Sciences & Engineering Division (MSE)

Grant/Contract Number:: SC0021071

OSTI ID:: 2341510

Journal Information:: Journal of Open Source Software, Journal Name: Journal of Open Source Software Journal Issue: 94 Vol. 9; ISSN 2475-9066

Publisher:: Open Source Initiative - NumFOCUSCopyright Statement

Country of Publication:: United States

Language:: English

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Title: TDEP: Temperature Dependent Effective Potentials

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