All speakers are given 1 hour and 30 minutes, leaving ample time for discussions.

Monday January 15

08:30 - Registration

08:50 - TRYGVE HELGAKER: Opening words from the director of Hylleraas Centre for Quantum Molecular Sciences

Session 1 — chair TOOMAS TAMM

09:00 - KAI NORDLUND: Development of interatomic potentials for matter and antimatter: 20 years of collaboration with Dage

09:30 - PER ÅKE MALMQVIST: The lowest potential functions for the lowest S=n/2 (n=1,3,...,11) states of the dichromium cation

10:00 - PEKKA PYYKKÖ: Determination of nuclear quadrupole moments

10:30 - COFFEE BREAK

Session 2 — chair STEFANO CORNI

11:00 - CHRISTIAN OCHSENFELD: Linear- and sublinear-scaling quantum-chemistry methods

11:30 - JEPPE OLSEN: A revisit to perturbation expansions of the two-state problem

12:00 - POUL JØRGENSEN: Cluster perturbation theory for energies and molecular properties including excitation energies

12:30 - LUNCH BREAK

Session 3 — chair ELKE PAHL

14:00 - CHAO-PING HSU: Electronic coupling and rates for singlet fission

14:30 - LETICIA GONZÁLEZ: Methods for exciting transition metal complexes

15:00 - CHRISTOF HÄTTIG: The ultrafast excited-state dynamics of the aromatic triazene berinil

15:30 - VILLE KAILA: Proton-coupled electron transfer reactions in biology

16:00-16:30 COFFEE BREAK

Session 4 — chair JONAS JUSELIUS

16:30 - ULF RYDE: Estimating ligand-binding affinities with QM methods

17:00 - TOMASZ WESOLOWSKI: Recent developments in frozen-density embedding theory and its applications in multi-scale modelling

17:30 - RAUL MERA: Chemisty from the south of the world

19:00 - POSTER SESSION

Tuesday January 16

Session 5 — chair TRYGVE HELGAKER

09:00 - WIM KLOPPER: GW methods and Bethe-Salpeter equation

09:30 - HEIKE FLIEGL: Linking magnetically induced current densities to optical properties

10:00 - LAURI HALONEN: Simple chemical processes on water, ice and quartz surfeces

10:30 - COFFEE BREAK

Session 6 — chair RICCARDO ZANASI

11:00 - PAOLO LAZZERETTI: Current density tensors

11:30 - SOFIE VAN DAMME: Interoperation of the behavior of the NICSzz by resolving in orbitals, sign and positions

12:00 - ANDY TEALE: The role of MAGIC in current-density-functional theory

12:30 - LUNCH BREAK

Session 7 — chair GUGLIELMO MONACO

14:00 - SONIA CORIANI: Developing theoretical beamlines for modern experiments

14:30 - ANTONIO RIZZO: Electronic nonlinear spectroscopies: theory and experiment working together

15:00 - TROND SAUE: Beyond the electric dipole approximation in relativistic simulations of x-ray absorption spectroscopy

15:30 - KENNETH RUUD: Ultralong and anomalous phosphorescence of relevance to organic light-emitting diodes

16:00-16:30 COFFEE BREAK

Session 8 — chair MICHAL STRAKA

16:30 - MARTIN KAUPP: Computation of magnetic resonance parameters: dia- and paramagnetic systems from molecules to solids

17:00 - JUHA VAARA: Chemical shift extremum of 129Xe(aq) reveals details of hydrophobic solvation

17:30 - OLGA MALKIN: A mystery of a through-space indirect spin-spin coupling between two hydrogen atoms

19:00 - BANQUET

Wednesday January 17

 

Session 9 — chair RAPHAEL BERGER

09:00 - JÜRGEN GAUSS: Towards large-scale full configuration-interaction

09:30 - PETER SCHWERDTFEGER: From graphene to fullerenes, gaudienes and golden hollow cages

10:00 - MIKAEL JOHANSSON: Spin densities, spheres and hydrogen bonding -- a most enjoyable brew

10:30 - COFFEE BREAK

Session 10 — chair LUCA FREDIANI

11:00 - STELLA STOPKOWICZ: Accurate treatment of ground and excited states in strong magnetic fields

11:30 - PAULI PARKKINEN: Numerical quantum chemistry with cube and bubbles

12:00 - MICHAEL PATZSCHKE: Analysis of the covalent bond character of tetravalent actinides complexes with N- and O-donor ligands

12:30 - HEIKE FLIEGL: Closing

12:30 - LUNCH AND FAREWELL

 

For invited guests only.