Atomistic Modelling School 2025 @ Zagreb

Wed, 01 Oct 2025 00:00:00 +0000

Introduction
Time & Location
Application
Schedule
Scope & Format
Hands-on Sessions
Organization
Resources
Contact

Introduction

Welcome to the Atomistic Modelling School 2025 (AMS25)!

AMS25 is a 3-day school, primarily intended to introduce theoretical concepts and techniques employed in modern materials research. The school aims to achieve this goal both through theoretical lectures and practical hands-on sessions.

The primary intended audience for the school are undergraduate students; therefore, the only knowledge required to follow to school is a solid foundation in quantum physics. However, PhD students, postdocs and researchers in later career stages are more than welcome!

More details are given below:

Apply to the school
Schedule
Scope and format of the school

Time & Location

The school will be held on three Wednesdays in December:

December 3 2025, 09:00 - 17:00
December 10 2025, 09:00 - 17:00
December 17 2025, 09:00 - 17:00

in the lecture hall of the Institute of Physics (Zagreb, Croatia).

Application

~~Take a couple of minutes and apply: Click here to open the application form.~~

~~The application deadline is November 9 2025, 23:59.~~

The applications are closed!

We thank all who applied for their time and interest. We will soon contact the applicants with our decision.

School attendance is free for all participants.

Schedule

Start	End	3.12.	10.12.	17.12.
8:00	8:50	Registration	-	-
9:00	9:55	Ivor Lončarić Opening / General Introduction to Atomistic Simulations	Dino Novko Phonons, Electrons and Electron-Phonon Coupling	Dino Novko Comparing Ab Initio Simulations with Experiments
9:55	10:15	Coffee Break	Coffee Break	Coffee Break
10:15	11:10	Luka Benić Fundamentals of Density Functional Theory	Ryan Requist Ab Initio Molecular Dynamics	Ivor Lončarić Machine Learning in Materials Science
11:10	11:15	Break	Break	Break
11:15	12:10	Miha Gunde Intro to Crystallography & Atomistic Simulations	Bernhard Kretz Theory and Modelling of Electronic Transport	Bernhard Kretz Hands-on Session #1
12:10	13:05	Lunch	Lunch	Lunch
13:05	13:55	Miha Gunde Hands-on Session #1	Juraj Ovčar Hands-on Session #1	Bernhard Kretz Hands-on Session #2
13:55	14:15	Coffee Break	Coffee Break	Coffee Break
14:15	15:05	Miha Gunde Hands-on Session #2	Juraj Ovčar Hands-on Session #2	Bernhard Kretz Hands-on Session #3
15:05	15:10	Break	Break	Break
15:10	16:00	Miha Gunde Hands-on Session #3	Juraj Ovčar Hands-on Session #3	Panel Discussion

Scope & Format

It is possible to understand, explain and predict physical phenomena related to macroscopic systems by modelling and analyzing the behavior of their microscopic constituent elements (atoms). In the last century, a wide variety of atomistic modelling methods, primarily founded in quantum physics, were developed. Theoretical frameworks, computational methods and the software/hardware infrastructure related to atomistic modelling have been rapidly advancing, resulting in time and length scales available to modern simulations being comparable to experiments.

It is the aim of this school to introduce some such methods and contextualize them within modern science, so that the participants gain a broad perspective on the state of the art of computational materials science and are able to more easily continue learning.

The topics covered by the school include:

An introduction to crystallography
Density functional theory
Phonons and electron-phonon coupling
Molecular dynamics
Machine learning in materials science
A practical perspective on guiding and explaining experiments via simulations

Gaining a comprehensive understanding of different methodologies requires both an understanding of theoretical foundations and a certain level of practical experience. Therefore, each day of AMS25 will consist of 3 theoretical lectures in the morning, followed by 3 hands-on sessions in the afternoon.

Read about the hands-on sessions and check the schedule for more details.

We will also organize an open panel discussion about working in computational materials science.

Hands-on sessions

We have prepared a virtual machine (VM) containing all the software necessary to follow the hands-on sessions.

Click here to see the VM installation instructions.

To participate in the hands-on sessions, you need to bring your own laptop. If you do not have a laptop and wish to attend the hands-on sessions, send an email to Juraj.Ovcar@irb.hr.

Organization

AMS25 is organized by the members of the Modelling and Theory of Materials Group at the Ruđer Bošković institute in collaboration with the Institute of Physics and with support from the Croatian Science Foundation under the project UIP-2020-02-5675.

Resources

The school GitHub repository containing the VM and exercises
Other schools and workshops organized by our group
Materials for Quantum ESPRESSO Ljubljana Summer School (2019)
F. Giustino, Materials Modelling using Density Functional Theory: Properties and Predictions
Learning Hub for Modelling and Simulation

Contact

For additional questions, send an email to Juraj.Ovcar@irb.hr.

School on Machine Learning for Molecules and Materials Research @ Zadar (2025)

Mon, 09 Jun 2025 00:00:00 +0000

About

This school aimed at providing a pedagogical introduction of the methods of machine learning in modern materials science to young researchers, as well as established ones interested in rapidly adopting machine learning methods in their work. The discussed topics included:

Machine Learning accelerated high-throughput searches based on density functional theory (and beyond) simulations
Bayesian optimization of materials and molecular properties
Generative models for materials and molecules design
Large language models and embeddings for materials and molecules property prediction
Automated construction of machine learning interatomic potentials
Non-adiabatic and excited state dynamics with machine learning models
Learning coarse-grained models
Integrating experimental data in machine-learning-driven materials discovery

Resources

The official school website
Archive of the video streams of the lectures
GitHub repository containing 10 hands-on exercises

Hands-on Workshop on Density Functional Theory @ CEITEC BUT (2022)

Tue, 01 Feb 2022 00:00:00 +0000

About

This was a 2-day workshop on density functional theory (DFT) that Ivor and Juraj held at CEITEC BUT in February, 2022.

The workshop consisted of theoretical lectures in the morning and hands-on exercises in Quantum ESPRESSO in the afternoon.

Resources

GitHub repository of hands on exercises in Quantum ESPRESSO

Teaching | Modelling and Theory of Materials

Atomistic Modelling School 2025 @ Zagreb

Table of Contents

Introduction

Time & Location

Application

Schedule

Scope & Format

Hands-on sessions

Organization

Resources

Contact

School on Machine Learning for Molecules and Materials Research @ Zadar (2025)

About

Resources

Hands-on Workshop on Density Functional Theory @ CEITEC BUT (2022)

About

Resources