Latest update: 30 December 2024

Porthania building, City Center Campus, University of Helsinki

Address: Yliopistonkatu 3

The lectures will be held in lecture hall PIII. The nearest metro station is Helsingin yliopisto (University of Helsinki), which is next door to Porthania.

The organising committee consists of

• Susi Lehtola, University of Helsinki
• Dage Sundholm, University of Helsinki
• Stefan Taubert, University of Helsinki
• Theo Kurtén, University of Helsinki

Outi Haapanen, University of Helsinki, Finland

• Lecture 1: Water models for molecular dynamics simulations
• Lecture 2: Water dynamics in biological systems: a key to understanding molecular function

Christoph Jacob, Braunschweig Technical University, Germany

• Lecture 1: Subsystem DFT and Frozen-Density Embedding: Theory and Applications
• Lecture 2: Combining Subsystem DFT with the Many-Body Expansion
• Lecture 3: Towards Uncertainty Quantification for Embedding Methods

Katarzyna Pernal, Lodz University of Technology, Poland

• Lecture 1: Embedding strongly correlated systems in the Kohn-Sham-orbitals environment I
• Lecture 2: Embedding strongly correlated systems in the Kohn-Sham-orbitals environment II
• Lecture 3: Embedding strongly correlated systems in the Kohn-Sham-orbitals environment III

Umberto Raucci, Italian Institute of Technology, Genova

• Lecture 1: Molecular Dynamics and Ab Initio MD
• Lecture 2: Enhanced Sampling Techniques
• Lecture 3: Machine Learning-Based Interatomic Potentials to model solvent phase

Ulf Ryde, Lund University, Sweden

• Lecture 1: Introduction to QM/MM
• Lecture 2: Accurate and reproducible energies with QM/MM
• Lecture 3: Combining QM/MM with experimental methods to get accurate geometries

Marek Sierka, Friedrich Schiller University Jena, Germany

• Lecture 1: Density functional theory for extended systems using Gaussian basis functions
• Lecture 2: Long-range interactions in quantum chemical and embedding calculations
• Lecture 3: Density functional theory based embedding for molecular and periodic systems using Gaussian basis functions

Tomasz Wesolowski, University of Geneva, Switzerland

• Lecture 1: Frozen-Density Embedding Theory (FDET): minimization of the total energy via the Euler-Lagrange equation
• Lecture 2: Approximating the FDET functional(s) used for the total energy
• Lecture 3: FDET based multi-level/multi-scale simulations

Contributed Talks

In addition to the lectures, two 15-minute contributed talks will be given at the winter school, with five minutes of discussion, each.

• Bo Thomsen, Studying Nuclear Quantum Effects in Sub- and Supercritical Water with the SL-PIHMC-MIX method
• Ouail Zakary and Perttu Lantto, Efficient and Accurate Local Equivariant Deep Neural Network Interatomic Potential for Large-Scale Porous Liquids Simulations

Registration is open. Registration will close when the School is full (maximum of 100 participants), or on November 30th at 23:59, the latest. Please indicate in the registration form if you want to present a poster at the winter school, and/or if you wish to be considered for a contributed talk.

The School is free of charge for academic staff at any level: students, postdocs, as well professors are all welcome to attend the school.

The school is an in-person event, only. There will be no possibility for remote participation.

Please note that we are unable to sponsor visas or provide invitation letters for the participants.

REGISTER HERE

If you are able to submit the form, the registration form should tell you to go ahead with your travel bookings.

The School will commence on Monday, 9 December at 9:00 AM. Be on time!

The Abstract Book with the poster abstracts received so far.

Address:
Department of Chemistry
P.O. Box 55 (A.I. Virtasen aukio 1)
FI-00014 University of Helsinki
Finland

The essay topics are:

1. Frozen-density embedding and subsystem DFT
2. Machine learning-based interatomic potentials
3. QM/MM studies of embedded molecules
4. Ab initio embedding in Kohn-Sham and/or ab initio environments
5. DFT for periodic and embedded systems using Gaussian-type basis functions
6. Advantages and disadvantages of using charge density as the only descriptor for some parts of the whole system in multi-level/scale simulations
7. Molecular dynamics simulations of embedded sytems
8. Water models and the liquid phase of water
9. Modeling the dynamics of biomolecules
10. Studying electronic excited states of embedded molecules
11. Treating electron correlation as electron-pair embedding
12. Title of your own choice (which is related to the theme

• List of Hotels in Helsinki

• Arriving at the airport, you can take the public bus 600 or the train connection between the airport and the central railway station with ringrail trains I and P. You need an ABC zone ticket, which you can buy from a vending machine, an R-kioski -shop or with the HSL mobile phone app. You might consider buying a four-day ticket (see tip below).
• Information about tickets for public transport (HSL): Link to HSL pages . To move around in the city center area, you will need to buy a AB ticket. However, for the airport you need a ticket for zones ABC. A four-day ticket for the ABC zone will cost 27,50 €. You can also buy tickets with the mobile phone app "HSL".
• The HSL app, The Journey Planner for public transport, and Google Maps might be helpful. Wikipedia knows about public transport in Helsinki as well.
• A taxi from the airport to the city centre should be around 40–50 €. Note: Taxi prices are unregulated, so a ride can in principle cost anything. Best to ask the driver beforehand. This applies to all taxi rides, not only from/to the airport. Note that Uber is legal in Finland, and we recommend using it to avoid any unpleasant surprises. Some Finnish taxi companies also have their own apps, but they are not as easy to use as Uber.
• Look at the latest weather reports before travelling as temperatures might drop below the freezing point for the Winter School week.

For the evenings, we have collected a list of places suitable for slightly larger groups. The ones in italics are also good for just a drink or three. There's also a more complete restaurant map. The organizers recommend

• Cella - a traditional restaurant in the Kallio district
• Elite - a traditional culture and artist restaurant
• CoolHead - a craft brewery on the Viikki campus that also serves pizza; especially famous for their sour beers
• Fat Lizard - a craft brewery restaurant in downtown Helsinki
• Manala - the place for late night eats
• St Urho's Pub - a pub close to the parliament building that also serves food from Manala's kitchen
• Juttutupa - one of the oldest restaurants in Helsinki
• Kaisla - a bar in downtown Helsinki with one of the best beer selections
• Konstan Möljä - traditional Finnish buffet