Finite-T and Anharmonic Response Properties of Solids in Theory and Practice
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We are happy to announce the second edition of the user school for TDEP (Temperature Dependent Effective Potential). The school will be held from 14-17 of April in the University of Liège, Belgium, following the successful first edition in Linköping, Sweden, in 2023 [1]. This school targets students and early-career researchers in materials science, and aims to introduce modern phonon theory concepts at theoretical and simulation levels.
This includes basic notions of anharmonicity and temperature-dependent phonon simulations, self-consistent phonon theory [2,3], thermal transport [4,5], phonon thermodynamics [6,7], spectroscopy and linear response theory [8,9]. Anharmonic lattice dynamics is a recent addition to the first principles computational palette and gives access to crucial physical information including thermal expansion, conductivity, and phase transitions.
The connection between theory and simulations will be established through daily lectures on basic then advanced topics, followed by corresponding tutorials in the afternoon. This structure allows us to introduce modern approaches from a basic perspective, broadening the range of the target audience to both beginners and those seeking to enhance their existing knowledge. Hands-on tutorials will follow for the rest of the day, using the temperature-dependent effective potential (TDEP) code [10,11] and its phonon property calculation features. We will start with brief lectures focused on TDEP's approach to calculating the quantities of interest and the details of the tutorial. This will be followed by a free-form tutorial where students can progress at their own pace, focusing on their specific goals with the help of our tutors.
Students will be provided with full installation and pre-tutorial instructions, as well as the opportunity to present any issues to the tutors the day before the school starts. Basic knowledge of Python and experience with DFT are pre-requisites, but workarounds will be provided to ensure phonon properties remain the sole focus of the school. Participants are expected to bring their own laptops, and to follow preliminary email instructions for installation and preparation, in advance of the school.
References:
[1] https://liu.se/en/research/tdep2023
[2] Lorenzo Monacelli et al., J. Phys.: Condens. Matter 33 363001 (2021)
[3] N. Shulumba et al., Phys. Rev. B 95, 014302 (2017)
[4] D. A. Broido et al., Appl. Phys. Lett. 91, 231922 (2007)
[5] M. Omini and A. Sparavigna Phys. Rev. B 53, 9064 (1996)
[6] O. Hellman et al., Phys. Rev. B 84, 180301(R) (2011)
[7] O. Hellman et al., Phys. Rev. B 87, 104111 (2013)
[8] A.A. Maradudin et al., Phys. Rev. 128, 2589 (1962)
[9] A. Castellano et al., J. Chem. Phys. 159, 234501 (2023)
[10] F. Knoop et al., J. Open Source Softw. 9, 6150 (2024)
Acknowledgements
We thank the Psi-k charity and the FNRS for supporting our school, as well as the University of Liège for their help.
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