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

Computer modelling for industrial applications

Massimo Noro
Daresbury Laboratory, United Kingdom

Wednesday May 8 2019

In this conversation, Massimo Noro, formerly at Unilever and current Business Development Director at Daresbury labs, will discuss with Prof. William Curtin, EPFL, and with the audience the relevance of simulation for industry and his role as the leader of an important computing facility that interacts directly with industry. This conversation will offer insight on how to promote and facilitate industrial use of simulation and modelling, and will allow us to meet a “living example” of a carrier path for simulators outside academia.

Molecular dynamics under (holonomic) constraints

Giovanni Ciccotti & Jean-Paul Ryckaert
Interviewer Sara Bonella

Lausanne, April 30 2019

Almost famous a woman behind the codes

Mary Ann Mansigh Karlsen
Lawrence Livermore National Laboratory, USA

Wednesday November 15 2017

Many of the breakthroughs of the early days of simulation would not have been possible without skilled programmers who translated new scientific ideas into efficient codes that would run without errors on the supercomputers of the 1950s and 1960s.

Modeling Experiments in Simulations and Simulations in Experiments: Combining Biomolecular Simulations with Low-Resolution Measurements

Prof. Erik Lindahl
Stockholm University Sweden

Wednesday 23 November 2016

Modeling and simulations of complex biological macromolecules has made tremendous progress since the 1960s as the result of a wonderful marriage of theoretical and computational advances. However, while molecular dynamics simulations have been wonderful

Computational Molecular Design: Mathematical Theory, High Performance Computing, In Vivo Experiments

Prof. Christof Schütte
Free University of Berlin, Germany

Wednesday 25 May 2016

Molecular dynamics and related computational methods enable the description of biological systems with all-atom detail.

Analysis and control of electron dynamics: An ab-initio perspective on the femto-second time scale

Prof. Eberhard Gross
Max Planck Institute of Microstructure Physics, Germany

Monday 28 September 2015

This lecture is about the motion of electrons, how it can be monitored, analyzed and, ultimately, controlled with external fields on the femto-second time scale. The investigations are performed with ab-initio simulations, using time-dependent density functional theory as theoretical tool. We shall visualize the laser-induced formation and breaking of chemical bonds in real time, and we shall adress questions like:

Do we really need Quantum Computers to simulate Quantum Chemistry?

Prof. Ali Alavi
University of Cambridge, United Kingdom

Wednesday 22 Avril 2015

The accurate calculation of the ground state of many-electron systems has been the central goal of quantum chemistry for the last 80 years. Exact methods, such as full CI, can only be applied to systems of a few electrons and it has long been assumed that larger fermionic systems will only be simulated exactly on powerful “quantum computers”.