Join us for a new season of on-line sessions bringing together simulators young in years or at heart.

Mixed-Gen was first imagined as a venue for PhD students and young researchers to share their work, get expert feedback and have an opportunity to strengthen their scientific relations within CECAM when in person meetings were impossible due to CoVid. As we cautiously return to more normal interactions, very positive feedback from the community convinced us of the ongoing value of this idea and so…here we are again!

Each session of the series will have two parts. In the first, a Zoom broadcast, an experienced scientist will present an advanced topic in different areas of simulation and modelling, followed by two young members of the community describing their work in the same area. In the second part, we shall move to a virtual poster session on GatherTown where more PhD students and researchers in their first post-doc will present pertinent projects to the session’s speaker and other (surprise) expert guests that will join us to interact and share their thoughts on exciting new science.

We are happy to announce that some academic institutions have decided to grant credits to students who follow the full season. Get in touch, if you wish to explore this collaboration also for your institution.

Season 2 – Session 4: Simulating quantum materials

7 July 2022, 15:00-19:00 CEST


Antoine Georges - Collège de France, Paris and Flatiron Institute, New York
Electronic Structure of Quantum Materials with Strong Correlations: A Dynamical Mean-Field Theory Perspective

Sophie Beck - Flatiron Institute, New York
Ab initio description of strongly correlated materials: combining density functional theory and dynamical mean-field theory

Jannis Ehrlich -  Fraunhofer IWM
Dynamical Mean Field Theory on a Quantum Computer

Petra Shih -  Columbia University
Anharmonic lattice dynamics from vibrational dynamical mean-field theory

Season 2 – Session 8: Electronic energies beyond Density Functional Theory

9 June 2022, 15:00-19:00 CEST


Lucia Reining - École Polytechnique, Palaiseau
Strategies to deal with the many-body problem in materials: a unified view on functionals

Jean Baptiste Fankam Fankam -  University of Yaounde I
Theoretical investigation of the molecular structure, vibrational spectra, thermodynamics and non linear optical properties of 4,5-dibromo-2,7-dinitro-Fluorescein

Season 2 – Session 7: Simulating non-equilibrium phenomena and rare events

28 April 2022, 15:00-19:00 CEST


Tanja Schilling - University of Freiburg
How to build a theory for a coarse-grained system out of equilibrium

Régis Santet -  Ecole des Ponts
Unbiased sampling of HMC schemes for non separable Hamiltonian systems

Jeanine Shea - Johannes Gutenberg University Mainz
Passive particle in an active bath: can we tell it is out of equilibrium?

Season 2 – Session 6 Simulating biological systems

31 March 2022, 15:00-19:00 CEST


Benoit Roux - The University of Chicago
Using Computer Simulations to Advance our Understanding of Biological Systems at the Atomic Level

Beatriz Piniello Castillo - University of Barcelona
Asparagine tautomerization in glycosyltransferase catalysis. The molecular mechanism of protein O-fucosyltransferase 1

Saumyak Mukherjee - Ruhr University Bochum
Entropy of water in protein condensates

Season 2 – Session 5: Simulating glasses

24 February 2022, 15:00-19:00 CET


Ludovic Berthier - University of Montpellier
Perspectives for the next generation of glass transition studies

Grace Sommers - Princeton University
From hard spheres to hard-core spins

Chengjie Luo - Eindhoven University of Technology
Many Body Correlations Are Non negligible in Simple Glassformers

Season 2 – Session 3: Simulating colloidal systems

16 December 2021, 15:00-19:00 CET


Emanuela Zaccarelli - La Sapienza University, Rome
Anomalous slow dynamics in soft matter

Asaf Szulc - Ben-Gurion University
Cooperative effects driving the multi-periodic response of cyclically sheared amorphous solids

Fergus Moore - University of Bristol
Crystallisation and polymorph selection in active Brownian particles

Luca Tonti - University of Manchester
Diffusion of globular macromolecules in liquid crystals of colloidal cuboids

Season 2 – Session 2: Machine learning in simulations

25 November 2021, 15:00-19:00 CET


Gabor Csanyi - Cambridge University
First principles force fields: status and challenges
Featuring Elena Gelzinyte, David Kovacs, James Darby, and Cas van der Oord

Thorben Fröhlking - SISSA
Using machine learning to improve RNA force fields

Silvia Bonfanti - Università degli Studi di Milano
Machine Learning of Metamaterials

Season 2 – Session 1: Multiscale simulations of complex materials

27 October 2021, 15:00-19:00 CEST


Friederike Schmid - Johannes Gutenberg University, Mainz
Polymer simulations across multiple scales

Nicodemo di Pasquale - University of Manchester
Mori-Zwanzig projection technique in coarse-grained modelling

Javier Diaz - EPFL
Co-assembly of block copolymers and anisotropic nanoparticles

Constantinos J. Revelas - National Technical University of Athens
Multiscale Modeling of Polymer-Nanoparticle Systems

Session 6 - Activated Events

3 June 2021, 15:00–19:00 CEST


Alessandro Laio - SISSA, Trieste
Estimating the free energy: from enhanced sampling to manifold learning

Matej Badin - SISSA, Trieste and Comenius University
Nucleating different coordination in crystal under pressure: Study of B1-B2 transition in NaCl by metadynamics

Eugen Hruska - Emory University
Benchmarking the accuracy of free energy landscapes generated by adaptive sampling strategies

Isabell Louise Grothaus - University Bremen
N-glycan conformers explored by enhanced sampling and machine learning

Session 5 - Machine Learning

6 May 2021, 15:00–19:00 CEST


Michele Ceriotti - EPFL, Lausanne
The thin line between physics and data

Dávid Péter Kovács - University of Cambridge
Atomic Cluster Expansion force fields for organic molecules: evaluation beyond RMSE

Yasemin Bozkurt Varolgünes - MPI for Polymer Research
Automated identification of collective variables and metastable states from molecular dynamics data

Session 4 - Data Driven Science

8 April 2021, 15:00–19:00 CEST


Claudia Draxl - Humboldt University Berlin
From data to knowledge

Adam Hospital - IRB Barcelona
BioExcel-CV19: a database of COVID-19 related Molecular Dynamics trajectories

Pierre-Paul De Breuck - Université Catholique de Louvain
MODNet: accurate and interpretable property predictions for limited materials datasets by feature selection and joint-learning

Session 3 - Quantum Monte Carlo

25 March 2021, 15:00–19:00 CET


David Ceperley - University of Illinois Urbana-Champaign
Simulating quantum systems

Juha Tiihonen - Oak Ridge National Laboratory
Prospects of Forces and Geometry Optimization with Quantum Monte Carlo

Michele Ruggeri - CNRS, Maison de la Simulation
Quantum Monte Carlo determination of the principal Hugoniot of deuterium

Session 2 - Active Matter


Julia Yeomans - University of Oxford
Phase field models for mechanobiology

Bruno Ventejou - CEA Saclay
Chirality disorder in the Vicsek model

Supriya Bajpai - IITB-Monash Research Academy
Cell motility and polarity controls notch signaling pathway patterns in active tissues

Session 1 - Activated events

28 January 2021, 15:00–19:00 CET


Christoph Dellago - University of Vienna
Bridging time scales in molecular simulations

Luigi Bonati -ETH, Zurich
Training collective variables for enhanced sampling via neural network based discriminant analysis

Yanyan Liang - ICAMS, Ruhr-Universität Bochum
Identification of a multi-dimensional reaction coordinate for crystal nucleation in Ni3Al