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.
Program
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.
Travel
Tromsø
Saturday/Sunday
There are three options for travelling to the school from Tromsø
- SAS flight 4411, 12:25-14:15, Saturday 16 Oct
- Norwegian flight 385, 19:20-21:15, Saturday 16 Oct
- 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.
Friday
The bus leaves the hotel 5 pm, and there are two main options for the return flight from Gardermoen
- SAS flight 4434, 19:05-20:55, Friday 22 Oct
- Norwegian flight 384, 19:45-21:40, Friday 22 Oct
Oslo
Sunday
Two main options to travel to the hotel on Sunday morning
- Bus from Blindern 08:00-09:30, Sunday 17 Oct
- Travel by car, arriving at the hotel no later than 9:45
Friday
Two main options to travel from the hotel on Friday evening
- Bus to Blindern 17:00-18:30, Friday 22 Oct
- Travel by car, leaving the hotel at roughly 5 pm
Registration
The school is open to internal PhD Candidates and Postdoctoral Fellows, visiting students and close collaborators of the centre.
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 | Multiwavelets |
| Tutorials/exercises | SCF for the H atom, MRChem software |
| Tools | 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 |
| Tutorials/exercises | A simple MD code (numerical convergence, good choice of time-step), computational cost of intermolecular forces, obtaining ensemble-averaged quantities from MD |
| Tools | Python |
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 |
| Tutorials/exercises | NMR, L-edge XAS, one- and two-photon absorption,band structure |
| Tools | 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 |
| Tutorials/exercises | London orbitals for the one-electron wave functionand the dissociation of H2; atom and molecule dynamics in a magnetic field |
| Tools | London |
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 |
| Tutorials/exercises | The geometry, electronic structure, and reactivity of organometallic compounds (embedded into the theory lec-tures) |
| Tools | 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 |
| Tutorials/exercises | Computation of hydration free energies and conformational sampling |
| Tools | Q, PyMOL, VMD |
Lectures by Bjørn Olav