Hylleraas School 2021

Hylleraas School 2021 will be held at Hotel Hadeland 17 - 22 Oct

Building in summery surroundings

Hotell Hadeland.

The purpose of the school is to introduce important topics within all six Research Themes (RT) of the centre. A full day will be dedicated to each RT,  typically organised with morning lectures and afternoon group tutorials. Throughout the week, there is ample free time to promote social activities and to establish and reinforce cross-node research projects. 

Important: bring your laptops.

This Hylleraas School is organised by Karolina Solheimslid Eikås, Audun Skau Hansen, David Balcells, and Simen Reine.


Each day is dedicated to a single RT, with three hours each of lectures and tutorial. The school starts Sunday 17 Oct at 10 am, and ends Friday 22 Oct at 4:30 pm. The schedule can be found on the school padlet.




There are three options for travelling to the school from Tromsø

  1. SAS flight 4411, 12:25-14:15, Saturday 16 Oct
  2. Norwegian flight 385, 19:20-21:15, Saturday 16 Oct
  3. 08:00-9:30 bus from Blindern, Sunday 17 Oct

For options 1 and 2, there will be arranged buses/taxi's (roughly 40 minutes ride) depending on the number of people, and there will be food at the hotel for both options - dinner or a simpler late-arrival option, respectively.


The bus leaves the hotel 5 pm, and there are two main options for the return flight from Gardermoen

  1. SAS flight 4434, 19:05-20:55, Friday 22 Oct
  2. Norwegian flight 384, 19:45-21:40, Friday 22 Oct



Two main options to travel to the hotel on Sunday morning

  1. Bus from Blindern 08:00-09:30, Sunday 17 Oct
  2. Travel by car, arriving at the hotel no later than 9:45


Two main options to travel from the hotel on Friday evening

  1. Bus to Blindern 17:00-18:30, Friday 22 Oct
  2. Travel by car, leaving the hotel at roughly 5 pm


The school is open to internal PhD Candidates and Postdoctoral Fellows, visiting students and close collaborators of the centre. 

Click here for registration. 

Also note that we will try our best to accomodate your needs, for instance with respect to accomodating persons or small children. If you have any questions or special needs please contact the organizers

Deadline for the registration is Oct 8.

Topics covered

RT1 Electronic Structure

Lecture 1

Density functional theory

Lectures 2 and 3



SCF for the H atom, MRChem software


Python, Hylleraas Software Platform, VAMPyR

Lectures by Luca, Thomas, and Simen Kvaal

RT2 Multiscale Modeling

Lecture 1

Statistical mechanics and molecular dynamics
Lecture 2 The violation of the ergodic hypothesis and multiscale modeling, including QM/MM

Lectures 3

Large scales coarse graining


A simple MD code (numerical convergence, good choice of time-step), computational cost of intermolecular forces, obtaining ensemble-averaged quantities from MD



Lectures/exercises by Michele, Thereza, Xinmeng

RT3 Spectroscopic Processes

Lecture 1

Molecular properties and response theory
Lecture 2 Property examples and real-time methods

Lectures 3

Relativistic ef-fects and solid-state modeling


NMR, L-edge XAS, one- and two-photon absorption,band structure


Dalton and ReSpect

Lectures by Kenneth, Michal, Marius

RT4 Extreme Environments

Lecture 1

Electrons in strong magnetic fields
Lecture 2 Atoms and molecules in strong magnetic fields

Lectures 3

Molecular dynamics in strong magnetic fields


London orbitals for the one-electron wave functionand the dissociation of H2; atom and molecule dynamics in a magnetic field



Lectures by Trygve, Erik, Tanner, and Laurens

RT5 Chemical Transformations

Lecture 1

The fundamental principles of organometallic chemistry
Lecture 2 Orbital theory for transition metal complexes

Lectures 3

Reactions mechanisms relevant to catalysis


The geometry, electronic structure, and reactivity of organometallic compounds (embedded into the theory lec-tures)


Pen and paper

Lectures by Ainara, Odile, and David

RT6 Multiphase Systems

Lecture 1

Free energy simulations
Lecture 2 Conformational sampling

Lectures 3

Data analysis and visualisation


Computation of hydration free energies and conformational sampling



Lectures by Bjørn Olav


Published Sep. 9, 2021 4:21 PM - Last modified Oct. 17, 2021 10:32 AM