Classics in molecular and materials modeling

Methods that have become fundamental tools in computational physics and chemistry are presented by their originators at a level appropriate for second year master and graduate students. The lectures are followed by an interview with the presenters: they are asked to recall the period, problems, people and circumstances that accompanied the creation of milestone methods and algorithms that are now routinely used. The events are recorded and made available on the Learn platform of Materials Cloud, and on the MARVEL space on Lhumos.

• Molecular dynamics under (holonomic) constraints with Jean-Paul Ryckaert (Université Libre de Bruxelles) and Giovanni Ciccotti (Sapienza Università di Roma), 30 April 2019 — recording on Materials Cloud Learn — recording on Lhumos
  
• Car-Parrinello Molecular Dynamics with Roberto Car (Princeton University) and Michele Parrinello (ETH Zurich), 25 July 2019 — recording on Materials Cloud Learn — recording on Lhumos
  

• Berry phases in condensed matte physics with David Vanderbilt (Rutgers University) and Raffaele Resta (IOM-CNR Democritos, Trieste),21 March 2021 — recording on Materials Cloud Learn — recording on Lhumos
• Free-energy of solids: origins and consequences of the 1983 CECAM workshop with Tony Ladd (University of Florida) and Daan Frenkel (Cambridge University), 20 May 2021 — recording on Materials Cloud Learn — recording on Lhumos
  
• Fluid phase equilibria by computer simulations with Athanassios Panagiotopoulos (Princeton University) and Dominic Tildesley (University of Southampton), 9 December 2021 — recording on Materials Cloud Learn — recording on Lhumos
  
• Ab initio studies of electronic excitations using many-body perturbation theory with Rex Godby (University of York), Lucia Reining (Ecole Polytechnique, Palaiseau) and Steven Louie (University of California at Berkeley and Lawrence Berkeley National Lab), 18 January 2022 — recording on Materials Cloud Learn — recording on Lhumos
  

• Simulation methods for spin glasses with applications in optimization with Giorgio Parisi (Università di Roma La Sapienza)and Marc Mézard (Università Bocconi Milano), 3 November 2022 — recording on Materials Cloud Learn — recording on Lhumos
  
• Dynamical mean-field theory with Antoine Georges (Collège de France and Flatiron Institute) and Gabriel Kotliar (Rutgers University and Brookhaven National Laboratory), 8 December 2022 — recording on Materials Cloud Learn — recording on Lhumos
  

• Time-dependent density functional theory: past, present and future with Eberhard Gross (The Hebrew University of Jerusalem) and Angel Rubio (Max Planck Institute for the Structure and Dynamics of Matter, Hamburg), 28 September 2023 — recording on Materials Cloud Learn — recording on Lhumos
  
• Methods for computational biology and drug discovery with Bill Jorgensen (Yale University) and Shoshana Wodak (Flemish Free University of Brussels), 5 June 2024 — recording on Materials Cloud Learn — recording on Lhumos
  
• Quantum Monte Carlo methods in the continuum with David Ceperley (University of Illinois Urbana-Champaign), 27 January 2025 — recording on Materials Cloud Learn — recording on Lhumos