Classics in molecular and materials modelling

In this lecture series, we take a different look at fundamental developments of simulation and modelling. Milestone conceptual steps, methods and algorithms are presented by their originators. These technical lectures are followed by an interview in which the speakers recall for us the period, problems, people and circumstances that accompanied these developments, providing important and unusual insight in the birth and growth of tools that we now take for granted.

The lecture series “Classics in molecular and materials modelling” is co-organized by CECAM ( and MARVEL ( at EPFL.

Methods for computational biology and drug discovery

Bill Jorgensen & Shoshana Wodak

Lausanne, June 5 2024

The lecture will take place on the EPFL campus, in room BCH2103 (Batochime building) and will be broadcasted live on Zoom.
Zoom link:

Time-dependent density functional theory: past, present and future

Eberhard Gross & Angel Rubio

Thursday September 28 2023

Online + BCH 2103, EPFL

Dynamical mean-field theory

Antoine Georges & Gabriel Kotliar

Thursday December 8 2022

Online starting at 15:00 CET

Simulation methods for spin glasses with applications in optimization

Giorgio Parisi & Marc Mezard

Thursday November 3 2022

Online starting at 15:00 CET

Ab initio studies of electronic excitations using many-body perturbation theory

Rex Godby, Lucia Reining & Steven Louie

Tuesday January 18 2022

Online starting at 16:00 CET

Fluid phase equilibria by computer simulations

Athanassios Panagiotopoulos & Dominic Tildesley

Thursday December 9 2021

Online starting at 15:00 CET

Free-energy of solids: origins and consequences of the 1983 CECAM workshop

Tony Ladd & Daan Frenkel
Interviewer Sara Bonella

Thursday May 20 2021

Berry phases in condensed matter physics

David Vanderbilt & Raffaele Resta
Interviewer Nicola Marzari

Tuesday March 23 2021

Car-Parrinello molecular dynamics

Roberto Car & Michele Parrinello
Interviewer Giulia Galli

Lausanne, July 25 2019

Molecular dynamics under (holonomic) constraints

Giovanni Ciccotti & Jean-Paul Ryckaert
Interviewer Sara Bonella

Lausanne, April 30 2019