This is Elvira, writing about the MolSim winter school for Es-Cat.

That’s how my 2020 started: Understanding molecular simulation.

Every year, the computational chemistry group of the University of Amsterdam and the CECAM (Centre Européen de Calcul Atomique et Moléculaire) give the opportunity to PhD students to participate in a two-weeks winter school.

During the MolSim2020 winter school, physicists, mathematicians and chemists have the opportunity to listen to interesting talks and learn about advanced Monte Carlo, and Molecular Dynamics. While Molecular Dynamics solve the equations of motion, in the Monte Carlo simulations, sampling is important.

In particular, for Monte Carlo simulations and advanced Monte Carlo, a very simple but important bring-home message was stressed out during the course:

  • Always respect detailed balance.
  • If you can’t do detailed balance, at least balance.

Moreover, during the course we had the pleasure of having prof. Daan Frenkel and prof. Berend Smith as teachers. They are the authors of the book “Understanding Molecular Simulation: From Algorithms to Applications”, on which the course is based.

Explain all the concepts can require months of lessons, therefore for people interested, here you can find all the course material:

In particular, this year we had also the opportunity to be introduced to Machine Learning techniques and how to use them in computational approaches. Moreover, the last day, there was a very nice talk on DFT (Density functional theory) methods by prof. Nicola Marzari (N. Marzari, Materials modelling: The frontiers and the challenges, Nature Materials 15, 381; 2016). He got the attention of the audience with a comparison between DFT methods and . It seems DFT and tinder have three points in common:

  1. Both are very popular! Everyone does it!
  2. It’s fast and easy (and requires no thinking)
  3. You can swipe functionals left, until you find the one that works for you (for a while)

The course was a very nice opportunity to learn new concepts while playing fussball, pool and sharing opinions with other PhDs over a few beers in Amsterdam.

PhD students using physic theorems to win pool.
PhD students drinking beers somewhere in Amsterdam.