In February 2020 the first Molecular Dynamics school was organized within the Elyt Global framework. It gathered students from Tohoku University (TU) and INSA de Lyon (INSA).

The 2nd school was again organized within the Elyt Global Framework, but was extended to include a new partner, Aristotle University of Thessaloniki (AUTH). The theme of the school was also enriched since ab initio (AI) simulations were also made part of the program. The school was organized from 4 to 11 March 2022 at INSA de Lyon, France, Bibliothèque Marie Curie in hybrid mode AB INITIO AND MOLECULAR DYNAMICS SCHOOL 2022.

The 3rd school will be organized at Department of Condensed Matter and Materials Physics, School of Physics of AUTH from

10 to 18 March 2023

and will accept students from TU, INSA, AUTH.

Atomistic simulations are linked to numerous research topics, ranging from basic research on fundamental bulk material properties to the prediction and explanation of the physical and chemical phenomena governing the behaviour of nanostructured materials and systems.

Despite the abundance of theoretical courses available on nanoscience and nanotechnology, few students have hands-on experience on the use of ab initio (AI) and Molecular Dynamics (MD) simulation tools.

The goals of this school is :

to teach students the principles and basis of AI and MD simulations
to train them on the use of AI and MD software packages, such as SIESTA, LAMMPS, Quantum Espresso
to help them complete a simulation project

Who can apply?

Students from TU
Students from INSA, UCBL, ECL (master NSE, PhD student from Doctoral School MATERIAUX)
Students from AUTH, School of Physics, Material Physics and Technology, Computational Physics

COORDINATION & PEDAGOGIC TEAM

Organisation

Prof. Takashi Tokumasu: IFS, TU, Sendai, Japan
Prof. Patrice Chantrenne, MATEIS, INSA, Lyon, France
Prof. Joseph Kioseoglou , AUTH, Thessaloniki, Greece

Pedagogic team

Prof. Patrice Chantrenne, MATEIS, INSA, Lyon, France
Prof. Christophe Adessi, ILM, UCBL1, Lyon, France
Dr. Konstantinos Termentzidis, CETHIL, INSA, Lyon, France
Prof. Takashi Tokumasu, IFS, TU, Sendai, Japan
Dr. Naoya Uene, IFS, TU, Sendai, Japan
Prof. Joseph Kioseoglou, AUTH, Thessaloniki, Greece
Dr. Theodore Pavloudis, AUTH, Thessaloniki, Greece

MANDATORY PRE-REQUISITE

Directions for participants :

Participants are required to come with their own laptop.

Participants have to follow the directions given below to set up the softwareon their laptops:

LAMMPS
Ovito
Siesta
Quantum Espresso

Participants will get access to GOFAST on-line shared project space of INSA LYON as well as at High Performance Computing cluster of AUTH

Partipants are require to prepare the school reading reference books (list below) in order to answer the following questions :

For Molecular Dynamics simulations

What is Molecular Dynamics?
What is it used for? What do we model, what do we simulate?
What is the principle of MD?
What are the limitations of MD?
Which results may we expect from MD simulations?
Why statistical physics may be useful?

For Ab Initio simulations

What is ab initio simulations?
What are they used for? What do we model, what do we simulate?
What are the principles of Density Functional Theory (DFT)?
What are the limitations of the various aproaches of DFT?
Which results may we expect from ab initio simulations?
Why statistical physics may be useful?

REGISTRATION

50 hours of intensive course

The courses include:

few hours of lectures for theoretical background + more hours for hands-on tutorials to learn basis of software packages
the main part of the school dedicated to the completion of a project

Validation of 3 ECTS for Master’s students

Participants will:

open their mind to atomistic simulation methods
acquire skills on AI and MD methods for their Master’s or PhD research

Register as soon as possible (limited to 30 students from Lyon, Sendai and Thessaloniki)

To register, send a mail to: patrice.chantrenne@insa-lyon.fr

This school is supported by the CNRS (french national center for scientific research) International Research Network Elyt Global which gather research partners from Université de Lyon (INSA-Lyon, Ecole Centrale de Lyon, Université Claude Bernard Lyon 1, ENISE, ENTPE and CPE Lyon) and Tohoku University.