NOMAD Laboratory

Screenshot from 2022-04-19 21-48-24    


Modeling Materials at Realistic time Scales via Optimal Exploitation of Exascale Computers and Artificial Intelligence

A Workshop and Hands-on Tutorial, July  25-29, 2022


The event is planned in terms of two stages: a high-level CECAM workshop and a subsequent hands-on tutorial. Both activities address the concepts and implementations that are needed in order to link the Quantum Mechanical (QM) description of electrons in materials, to the statistical mechanics principles that address the larger time and length scales governing real-life situations.

During the first 3 days, the workshop will focus on recent and important developments addressing exascale scientific computing applications and related artificial intelligence (AI) methods, with a specific focus on urgent and critical aspects in the domain of computational materials science. In particular, we will address how exascale computing can contribute to the enhanced performance of materials modeling, in terms of higher accuracy, precision and degree of inter-operability between different modeling length- and time-scales. These technical aspects will be presented and discussed by leading experts in different domains, thus giving the opportunity to explore similarities and differences in the various current state-of-the-art approaches towards exascale computing, as well as the management of modeling workflows and corresponding output data of interesting materials properties.

Then the following 2 days will consist of tutorials and hands-on demonstrations that will focus on recent progress in (1) first principles simulations and (2) advanced sampling methods and software, and (3) the coupling of first principles molecular dynamics simulations and advanced sampling methods. In particular, examples using the Qbox code coupled with with the SSAGES suite of codes and I-Pi will be discussed in detail, with several hands-on examples.


General Scope

Real materials are not necessarily in thermal equilibrium, and a careful understanding of the micro-structure of any material (e.g. grains and grain boundaries) is crucial for the estimation of important materials properties and functions. Thus, QM techniques have necessarily to be connected to molecular mechanics (MM), large-scale molecular dynamics (MD), kinetic Monte Carlo (kMC), and computational fluid dynamics (CFD), just to name a few methodologies. Very importantly, we need robust connections between all such modelling techniques, including a detailed understanding of the various errors and uncertainties involved. Moreover, in order to properly interpret the corresponding results, we need all such inter-connections to be fully reversible, i.e. not just able to transition from small to large scales but also conversely.

The Handbook of Materials Modeling (2005) is one of the main classical references in this domain of scientific computing [1], and its 2nd edition has since appeared in 2020 [2]. This has now turned into a six-volume major review masterwork, reflecting the significant developments in all aspects pertaining to computational materials research over the past decade or so, including major progress in the formulation of increasingly realistic multi-scale modeling approaches, workflows and models. However, two recent innovations in materials modeling applications are still relatively poorly and sparsely covered in the currently available review literature, namely exascale computing and related artificial intelligence (AI)-based methods. These two topics will be the main focus of our attention within our proposed workshop and associated tutorial school.


[1] Handbook of Materials Modeling, 2005, S. Yip (ed), ISBN 978-1402032875, Springer.
[2] Handbook of Materials Modeling, 2nd ed., 2020, W. Andreoni and S. Yip (eds),  ISBN 978-3319788760, Springer.  



The event will start with a high-level workshop (3 days). Talks, discussions, and poster sessions will be held as a regular meeting involving the physical presence of all participants (some but very few talks may be presented virtually).

Each of the five main sessions during the first part of the workshop (throughout the first three days) will start with an introduction (15 minutes) by a renowned scientist, the so-called “moderator” for that particular session. The subsequent talks in the corresponding session will then last for 30 minutes each, and will be followed in turn by 15 minutes of general Q&A discussion.

The following 2-day hands-on tutorial  will include coupling first principles molecular dynamics simulations and advanced sampling methods using the Qbox code coupled with with the SSAGES suite of codes and I-Pi. Several examples will be discussed with hands-on demonstrations, and opportunities will be provided for students to develop simulation strategies of direct relevance to their own research with the help of expert instructors.


Date & Location

The Workshop will take place during the period of July 25-29, 2022, at the Humboldt University in Berlin Adlershof.


Hotel Accommodation

Accommodation will be at nearby hotels.


Further Assistance and Information

For all further information related to this event, please send an email to the following address: office@iris-adlershof.de

Contact telephone: +49-30-2093-66350


Event organizers:

Organizing bodies:

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Application for Registration to the Event

Please use the following link for applying to register for the workshop, or for both activities. This application form includes the possibility to apply for limited Financial Assistance for Junior Researchers to help them cover some of the costs associated with the conference fee. The total number of allowed participants throughout the event will be limited to roughly 50.  

Participants affiliated to NOMAD, IRIS/Humboldt, or Chicago University can attend for free. Others have to pay a conference fee, which covers hotel accommodation, lunches, coffee, social events, and dinners. The following schemes are possible:

  • 569 euros for attending only the first three days in a double hotel room. (*)
  • 659 euros for attending only the first three days in a single hotel room.
  • 1005 euros for attending all five days of the event in a double hotel room. (*)
  • 1185 euros for attending all five days of the event in a single hotel room.

(*) Please not that these are NOT separate beds but one double bed with separate mattresses.

Note: we assume that participants will only need to stay for the intermediate nights in the hotel (i.e. 2 nights for the 3-day event, and 4 nights for the 5-day event), given that the event starts at 15 PM on the first day and finishes at around 17 PM on each of the final days. Any desired additional hotel night stay in Berlin will fall outside the scope of the event's direct organization.



Workshop Agenda (July 25-27, 2022)

Hands-on Tutorial Agenda (July 28-29, 2022)





Workshop day 1 (July 25, 2022)



Session 1: Architectures of exascale computers and necessary coding concepts 

Moderator: Erwin Laure (Max Planck Computing and Data Facility, Garching, Germany)

15:00 - 15:15 Introduction

Erwin Laure

(Max Planck Computing and Data Facility, Garching, Germany)

15:15 - 15:45 Scientific talk 1

Jeffrey Vetter

(ORNL, Oak Ridge, USA)

15:45 - 16:00 Discussion  
16:00 - 16:20 Coffee break 
16:20 - 16:50 Scientific talk 2

Satoshi Matsuka

(RIKEN, Tokyo, Japan)

16:50 - 17:05 Discussion  
17:05 - 17:35 Scientific talk 3

Carlo Cavazzoni

(Leonardo,  Genoa, Italy)

17:35 - 17:50 Discussion  
17:50 - 18:20 Scientific talk 4  TBA
18:20 - 18:35 Discussion  
18:35 - 20:30 Poster session


Workshop day 2 (July 26, 2022)

Session 2: Multi-scale modeling at the exascale

Moderator: Sara Bonella (CECAM EPFL, Lausanne, Switzerland)

09:00 - 09:15 Introduction

Sara Bonella

(CECAM EPFL, Lausanne, Switzerland)

09:15 - 09:45 Exascale challenge for workflows and multi-scale modeling

Kristian Sommer Thygesen

(Technical University of Denmark, Copenhagen, Denmark)

09:45 - 10:00 Discussion  
10:00 - 10:30 Exascale workflows

Geoffroy Hautier

(Dartmouth College, New Hampshire, USA)

10:30 - 10:45 Discussion  
10:45 - 11:05 Coffee break  
11:05 - 11:35 Mesoscale algorithms and codes in exascale architectures

Michael Seaton

(Hartree Center, Daresbury, UK)

11:35 - 11:50 Discussion  
11:50 - 12:20 Multiscaling from CFD downwards

Petros Koumoutsakos

(Harvard University, Boston, USA)

12:20 - 12:35 Discussion  
13:45 - 14:15 Kinetic Monte Carlo

Qian Yang

(University of Connecticut, Connecticut, USA)

14:15 - 14:30 Discussion  
14:30 - 15:00 Multiscale modeling in soft and biological matter

Matej Praprotnik

(National Institute of Chemistry, Ljubljana, Slovenia)

15:00 - 15:15 Discussion  


Session 3: AI for molecular modelling

Moderator: Kurt Kremer (Max Planck Institute for Polymer Research, Mainz, Germany)

15:30 - 15:45 Introduction

Kurt Kremer

(Max Planck Institute for Polymer Research, Mainz, Germany)

15:45 - 16:15 TBA

Michele Ceriotti

(CECAM EPFL, Lausanne, Switzerland)

16:15 - 17:00 Discussion  
17:00 - 17:30 TBA

Giulia Galli

(University of Chicago, Chicago, USA)

17:30 - 17:45 Discussion  
17:45 - 18:15 AI for kinetic properties of coarse-grained methods

Tristan Bereau

(University of Amsterdam, Amsterdam, Netherlands)

18:15 - 18:30 Discussion  
18:30 - 19:00 Big data science in porous materials

Berend Smit

(EPFL, Lausanne, Switzerland)

19:00 - 19:15 Discussion  


 Workshop day 3 (July 27, 2022)

Session 4: Artificial intelligence concepts

Moderator: Claudia Draxl (Humboldt-Universität zu Berlin, Berlin, Germany)

09:00 - 09:15 Introduction

Claudia Draxl

(Humboldt-Universität zu Berlin, Berlin, Germany)

09:15 - 09:45 Finding structure in data, identifying maps of materials properties, and detecting the "materials genes"

Matthias Scheffler

(The NOMAD Laboratory at the FHI of the Max Planck Society, Berlin, Germany)

09:45 - 10:00 Discussion  
10:00 - 10:30 Machine learned potential-energy surfaces

Roberto Car

(Princeton University, New Jersey, USA)

10:30 - 10:45 Discussion  
10:45 - 11:05 Coffee Break  
11:05 - 11:35 Machine learned potential-energy surfaces

Cecilia Clementi

(Freie Universität Berlin, Berlin, Germany)

11:35 - 11:50 Discussion  
11:50 - 12:20 Data-driven discovery of rare phenomena

Mario Boley

(Monash University, Melbourne, Australia)

12:20 - 12:35 Discussion  


Session 5: Challenges in atomistic modelling

Moderator: Ignacio Pagonabarraga (CECAM EPFL, Lausanne, Switzerland)

14:35 - 14:50 Introduction

Ignacio Pagonabarraga

(CECAM EPFL, Lausanne, Switzerland)

14:50 - 15:20 Exascale challenges in low dimensional materials

Nicola Marzari

(EPFL, Lausanne, Switzerland)

15:20 - 15:35 Discussion  
15:35 - 16:05 Design of macromolecular products and processes from scratch

Juan de Pablo

(University of Chicago, Chicago, USA)

16:05 - 16:20 Discussion  
16:20 - 16:50 Grand canonical replica exchange MD from first principles

Luca Ghiringhelli

(FAIRmat at Humboldt-Universität zu Berlin, Berlin, Germany)

16:50 - 17:10 Discussion  





Hands-on Tutorial day 1 (July 28, 2022)



9:00 - 11:00 Introduction to ab initio molecular dynamics and DFT ...
11:00 - 11:15 Break ...
11:15 - 13:15 Introduction to advanced sampling methods ...
13:15 - 14:30 Lunch ...
14:30 - 15:30 Hands-on: Introduction to QBox ...
15:30 - 16:30 Hands-on: Introduction to SSAGES ...
16:30 - 16:45 Break ...
16:45 - 17:45 Hands-on: Coupling of ab initio and advanced sampling techniques ...


Hands-on Tutorial day 2 (July 29, 2022)
9:00 - 11:00 Hands-on Problem # 1 ...
11:00 - 11:15 Break ...
11:15 - 13:15 Hands-on Problem # 2 ...
13:15 - 14:30 Lunch ...
14:30 - 17:00

Parallel Sessions:

  • Session 1 : Problem # 3
  • Session 2 : Exploratory/discovery session with experts
17:00 Adjourn ...