Faculty of Science UiT The Arctic University of Norway, Tromsø 14 th June New Tools New Opportunities New Discoveries

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1 Faculty of Science UiT The Arctic University of Norway, Tromsø 14 th June 2017 New Tools New Opportunities New Discoveries

2 Quantum Chemistry Quantum mechanics applied to chemistry Schrödinger and Dirac equations for the electrons and nuclei of molecules and materials a complicated many-body problem Computation is the third way of science experiments can be expensive, difficult or dangerous observations can be difficult to understand or interpret compuation can substitute or complement experiment

3 Centre for Theoretical and Computational Chemistry CTCC Centre of Excellence shared between UiT and UiO Vision: the CTCC will be a leading international contributor to computational chemistry by carrying out cutting-edge research in the field of theoretical and computational chemistry at the highest international level Integration of computation into participating experimental groups 747 publications with citations in 142 journals 3 ERC Grants, 4 Young Research Talent Grants

4 Paramagnetic Bonding Magnetic forces compete with Coulomb forces at fields at about 100 kt Rotation of electrons in the field generate a new type of bond: paramagnetic bond Helgaker and co-workers, Science 2012, using our London code Such fields exist in magnetic white dwarfs: collaboration with astrophysicists May arise in crystal impurities

5 Infrared Human Vision Human eye detects radiation between 400 (blue) and 720 (red) nm Less known fact: can detect infrared light (above 1000 nm) as different colours Multiscale study of Michele Cascella and coworkers, PNAS 2015 Simultaneous absorption of two photons yields same energy and cross section Two-photon absorption calculated with Dalton code (2003)

6 Relativity Dictates Enzymatic Reaction Mechanism Relativity is known to be important for chemistry Dirac equation gold is golden, mercury mercurial Relativity can dramatically affect also enzymatic reactions with heavy metals reaction occurs in one rather than two steps as a result of relativity T.B. Demissie, B.D. Garabato, K. Ruud and P. Kozlowski, Angew. Chemie Int. Ed. 55, (2016).!!

7 Motivation New experimental facilities revolutionize how we study matter unprecedented resolution in time and space Revolution in computation needed to seize new opportunities we will develop, apply, and distribute the necessary computational tools

8 Challenges Millions of atoms in short laser pulses and strong fields local and global processes occurring over short and long time scales Modeling of such processes poses a wall of challenges forcing us to take fresh look at computation Tear Down The WalL!

9 Research Themes

10 Hylleraas Team Directors Trygve Helgaker, publications, citations, H index 69, ERC winner Kenneth Ruud, publications, citations, H index 52, ERC winner Principal Investigators international team with broad backgrounds in chemistry, physics, biology Exceptional young researchers

11 Hylleraas Staff

12 Organization

13 Funding over 10 years Basic funding: 203 MNOK 144 MNOK from RCN (includes 14 HPC) 37 MNOK from UiO and 22 MNOK from UiT External funding: 189 MNOK 34 MNOK already secured additional 155 MNOK estimated In-kind funding: 96 MNOK 5 PIs and 1 Associate Professor (50% positions) Own funding: 59 High Performance Computing: 14 normal teaching duties except directors and Odile Eisenstein 2 senior engineers (100% positions) Research Council funding: 130 Total funding over ten years: 488 MNOK

14 Cost Items Basic Funding Cost Item annual cost / MNOK directors & Odile Eisenstein (50%) 2.7 heads of office & communication officer 1.5 PhDs and postdocs 10.4 mobility 3.0 regular events 0.7 expenditure 0.6 HPC salary PhDs and postdocs: 10.4 = 4.5 (RCN) (UiO) (UiT)

15 Hylleraas Centre theory and computation to understand, interpret, and predict new chemistry, physics, and biology

16 Egil Andersen Hylleraas ( ) Bekreftet gyldigheten av kvantemekanikk for flere partikler Pioner for scientific computing den tredje veien La grunnlaget for moderne presisjonsberegninger