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TDEP2023: Finite-temperature and anharmonic response properties of solids in theory and practice

We are pleased to announce the 5-day school and tutorial entitled "Finite-temperature and anharmonic response properties of solids in theory and practice - A Marcus Wallenberg Symposium" targeted at students and researchers in the field of first-principles-based materials simulations!

The goal of the school is to introduce state-of-the-art lattice dynamics methods for the simulation of thermodynamic, transport, and response properties of solids based on modern phonon theory. The following topics will be covered: Phonon theory including effective and self-consistent approaches, thermodynamics in different ensembles including quantum statistics, thermal transport for high- and low-thermal-conductivity materials in and beyond the single-mode relaxation time approximation, and many-body theory for the dynamical response of anharmonic solids in scattering experiments such as Neutron and Raman spectroscopy.

An emphasis will be placed on the connection of theory and application: The morning sessions are dedicated to our excellent lecturers (see below) who will provide thorough introductions to the fundamentals of each topic, and connect to more advanced aspects related to current research from there. In the afternoons, we introduce related implementations in the temperature-dependent effective potentials code (TDEP, http://bit.ly/tdep-code), with hands-on tutorials to enable the participants to integrate the methods in their research. While a solid background in (ab initio) materials simulations is beneficial, the only prerequisite to attend the school is to be able to run single-point DFT or force field calculations to obtain forces for atomic structures. A list of key references for methods implement in the TDEP code is attached below. 

Installation instructions will be distributed prior to the event, further support will be provided on the first day of the school to ensure a working setup. Furthermore, the first day is dedicated to tooling and interfacing using python and software packages such as the Atomic Simulation Environment (ASE), so that participants with diverse backgrounds can take full advantage of the school. This extends to the different first-principles codes used in the community, as well as empirical and machine-learning force fields.

The school will be held August 21-25 at the Quality Hotel Ekoxen in Linköping, Sweden. Linköping is reachable via train, the local airport connecting to Amsterdam, Stockholm airport (2.5h away), or Copenhagen airport (3.5h away).

We strongly recommend participants to arrive on Sunday, August 20 and stay until Saturday, August 26 to take full advantage of the school. The school fee (see below) covers the full stay including hotel and food.

We are indebted to the Marcus Wallenberg Foundation for International Scientific Collaboration and the Swedish e-Science Research Centre (SeRC) for their generous support of this event.

Registration and payment

Registration

Please use our registration form: [Click here]
 

Fees

The school fee is all inclusive and covers all costs (hotel stay incl. food, social event) from Sunday evening (dinner included) to Saturday morning (breakfast included). You can choose between two options:

  • Single room: 680€
  • Shared room: 420€ (shared with one of the other participants)
  • No room, incl. dinner: 420€
  • No room, excl. dinner: 230€

These are early bird fees that apply when registering before April 30 and as long as we have free spots.

If you are a student at Linköping University and do not need hotel, please contact us via tdep2023@liu.se.

 

Payment and scholarships

Payment

The school fee can be paid in two ways. Please note that additional bank fees may apply.

Option 1 (preferred)

Bank transfer to the university

Make sure to include your name and the project number (see below):

Linköping University
Danske Bank, P.O. Box 7523, SE-103 92 Stockholm, Sweden
Account number 1281 01 17 713
BIC/SWIFT: DABASESX
IBAN: SE13 1200 0000 0128 1011 7713
Additional information: Project 102071, Your Name

We will send a confirmation when the money was received.

Option 2

Pay through invoice.

If you need an invoice to make the payment through your institution, please make sure to include the billing address and VAT number in your registration. Please note that this option is more difficult to process for us, so we kindly ask you to use it only in case it is really necessary.

Travel Scholarships

Thanks to the Swedish e-Science Research Centre (SeRC), we are able to offer two travel scholarships. These include full coverage of the school fees and travel costs! The scholarships are supposed to benefit students with insufficient travel budget to attend the school otherwise.

Please apply before April 15th by sending a mail with subject "Scholarship" to tdep2023@liu.se. Please briefly state why you need the travel support, and add your motivation to attend the school.

Confirmed lecturers

  • Ivana Savic (King's College London)
  • Brent Fultz (Caltech)
  • Lucy Whalley (Northumbria University Newcastle)
  • Raffaello Bianco (University of Modena and Reggio Emilia)
  • Blazej Grabowski (University of Stuttgart)
  • Venkat Kapil (University of Cambridge)
  • David Broido (Boston College)
  • Michele Simoncelli (University of Cambridge)
  • Omer Yaffe (Weizmann Institute of Science)
  • Giorgia Fugallo (University of Nantes)

Tutors

  • Roberta Farris (Catalan Institute of Nanoscience and Nanotechnology)
  • Aloïs Castellano (U Liege)
  • Jose Pedro Batista (U Liege)
  • Johan Klarbring (Imperial College London and Linköping University)
  • Ask Hjorth Larsen (DTU Copenhagen)

Organisers

  • Florian Knoop (Linköping University, Sweden)
  • Matthieu Verstraete (University of Liège, Belgium)
  • Olle Hellman (Weizmann Institute of Science, Israel)

Programme

Sunday August 20

Arrival, check in at the hotel, dinner

Monday August 21

Tutorials

  • Florian Knoop (LiU), Olle Hellman (Weizmann Institute): TDEP code installation support
  • Ask Hjorth Larsen (DTU Copenhagen): Tooling and interfacing with ASE

Lectures

  • Ivana Savic (King's College London): Phonons and anharmonic properties, theory
  • Brent Fultz (Caltech): Phonons and anharmonic properties, experiment

Tuesday August 22

Lectures

  • Lucy Whalley (Northumbria University Newcastle): Ab initio phonons
  • Raffaello Bianco (University of Modena and Reggio Emilia): Self-consistent phonons

Tutorials

Temperature-dependent effective potentials (TDEP) introduction, harmonic and anharmonic calculations, supercell convergence, spectral functions for Neutron spectroscopy.

Poster Session

Participants are invited to present and discuss their research.

Wednesday August 23

Lectures

  • Blazej Grabowski (University of Stuttgart): Ab initio thermodynamics
  • Venkat Kapil (University of Cambridge): Quantum thermodynamics
  • David Broido (Boston College): Ab initio thermal transport

Tutorial

TDEP thermodynamics, self-consistent sampling, free energies and stability, thermal expansion

Social event

The exact activity will be announced later.

Thursday August 24

Lectures

  • Michele Simoncelli (University of Cambridge): Wigner transport
  • Giorgia Fugallo (University of Nantes): 2D transport (probably shorter lecture)

Tutorial

Thermal conductivity in and beyond single-mode relaxation time approximation, spectral transport

Friday August 25

Lectures

  • Omer Yaffe (Weizmann Institute of Science): Raman scattering and experimental response
  • Giorgia Fugallo (University of Nantes): Response theory

Tutorial

Raman and infrared response including anharmonic effects

Saturday August 26

Breakfast, checkout, farewell

References

Key references

TDEP method and efficient sampling including nuclear quantum effects
  • O. Hellman, I. A. Abrikosov, and S. I. Simak, Lattice Dynamics of Anharmonic Solids from First Principles, Phys Rev B 84, 180301 (2011).
  • O. Hellman, P. Steneteg, I. A. Abrikosov, and S. I. Simak, Temperature Dependent Effective Potential Method for Accurate Free Energy Calculations of Solids, Phys Rev B 87, 104111 (2013).
  • N. Shulumba, O. Hellman, and A. J. Minnich, Lattice Thermal Conductivity of Polyethylene Molecular Crystals from First-Principles Including Nuclear Quantum Effects, Phys Rev Lett 119, 185901 (2017).
Thermal expansion and pressure
  • D. S. Kim, O. Hellman, J. Herriman, H. L. Smith, J. Y. Y. Lin, N. Shulumba, J. L. Niedziela, C. W. Li, D. L. Abernathy, and B. Fultz, Nuclear Quantum Effect with Pure Anharmonicity and the Anomalous Thermal Expansion of Silicon, Proc National Acad Sci 115, 201707745 (2018).
  • D. Laniel et al., High-Pressure Synthesis of Seven Lanthanum Hydrides with a Significant Variability of Hydrogen Content, Nature Communications 13, 6987 (2022)
Thermal transport
  • A. H. Romero, E. K. U. Gross, M. J. Verstraete, and O. Hellman, Thermal Conductivity in PbTe from First Principles, Phys Rev B 91, 214310 (2015).
  • A. Dewandre, O. Hellman, S. Bhattacharya, A. H. Romero, G. K. H. Madsen, and M. J. Verstraete, Two-Step Phase Transition in SnSe and the Origins of Its High Power Factor from First Principles, Phys Rev Lett 117, 276601 (2016).
  • J. Klarbring, O. Hellman, I. A. Abrikosov, and S. I. Simak, Anharmonicity and Ultralow Thermal Conductivity in Lead-Free Halide Double Perovskites, Phys Rev Lett 125, 045701 (2020).
  • Đ. Dangić, O. Hellman, S. Fahy, and I. Savić, The Origin of the Lattice Thermal Conductivity Enhancement at the Ferroelectric Phase Transition in GeTe, Npj Comput Mater 7, 57 (2021).
  • D. S. Reig et al., Unraveling Heat Transport and Dissipation in Suspended MoSe2 from Bulk to Monolayer, Adv Mater 34, 2108352 (2022).
Temperature-dependent spectroscopy
  • M. Menahem, N. Benshalom, M. Asher, S. Aharon, R. Korobko, S. Safran, O. Hellman, and O. Yaffe, The Disorder Origin of Raman Scattering In Perovskites Single Crystals, Arxiv 2208.05563 (2022).
  • N. Benshalom, M. Asher, R. Jouclas, R. Korobko, G. Schweicher, J. Liu, Y. Geerts, O. Hellman, and O. Yaffe, Phonon-Phonon Interactions in the Polarizarion Dependence of Raman Scattering, Arxiv 2204.12528 (2022).
  • A. Cohen, T. M. Brenner, J. Klarbring, R. Sharma, D. H. Fabini, R. Korobko, P. K. Nayak, O. Hellman, and O. Yaffe, Diverging Expressions of Anharmonicity in Halide Perovskites, Adv Mater 2107932 (2022).
  • N. Benshalom, G. Reuveni, R. Korobko, O. Yaffe, and O. Hellman, Dielectric Response of Rock-Salt Crystals at Finite Temperatures from First Principles, Phys Rev Mater 6, 033607 (2022).

Sponsors

We acknowledge the generous support from our sponsors.

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