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.