Ab Initio and Molecular Dynamics School 2024

Ab Initio and Molecular Dynamics School : AI&MD School

From February. 29th March 7th 2024

Tohoku University, Sendai, Japan

Hybrid mode with Aristotle University, Thessaloniki, Greece

Introduction

Since February 2020 the Ab Initio and Molecular Dynamics school is organized within the Elyt Global framework.

This year this school will take place in Tohoku University. It gathers students from TU and AUTH (online).

The number of research topics linked with atomic scale simulations are increasing, either for research on nanostructured materials and systems or to understand the physical phenomena leading to material microstructure during material processing.

Despite many cursi are available to learn basics of physics, nano-sciences and nano-technologies, too few students have already experienced the use of Ab Initio (AI) and Molecular Dynamics (MD) simulation tools.

The goals of this school is:

• to give students the principles and basis of AI and MD simulations,
• to taught them how to use softwares for AI and MD simulations (SIESTA, LAMMPS, Quantum expresso)
• to work on a simulation project.

Organisation:

T. Tokumasu: IFS, TU, Sendai, Japan

Joseph Kioseoglou , AUTH, Thessaloniki, Greece

P. Chantrenne, MATEIS, INSA, Lyon, France

Pedagogic team:

Christophe Adessi, ILM, UCBL1, Lyon, France

Joseph Kioseoglou, Theodore Pavloudis, AUTH, Thessaloniki, Greece

Takashgi Tokumasu, Naoya Uene IFS, TU, Sendai, Japan

Patrice Chantrenne, MATEIS, INSA, Lyon, France

Konstantinos Termentzidis, CETHIL, INSA, Lyon, France

Participants:

Student from TU

Students from AUTH, School of Physics (master of material physics and technology)

Schedule:

Day 1 and day 2:

Before the school the students will have to prepare themselves reading documents to allow and interactive teaching.

The principles of MD and AI simulation will be introduced through reverse pedagogy.

Time slots will be dedicated to the set up of software on student’s personal computers: Ovito Lammps, Quantum Expresso

Day 3 to Day 6:

Each day a different tutorial in MD and AI simulation will be given. The students will have to prepare and run simulations to answer the question of the day. The students will work by group of 2 to 4 students mixing Japanese and Greek students.