Centre for Theoretical and Computational Chemistry (CTCC)folk.uio.no/helgaker/talks/FFI_2011.pdf · I Experimentalists and theorists from chemistry, physics, and mathematics \The

Centre for Theoretical and Computational Chemistry(CTCC)

Trygve Helgaker

Centre for Theoretical and Computational Chemistry (CTCC),Department of Chemistry, University of Oslo, Norway

Forsvarets forskningsinstitutt, Kjeller, NorwayFebruary 17, 2011

T. Helgaker (CTCC, University of Oslo) 1 / 20

CTCC: Theory and Modeling

I Centre of excellence established in 2007 for a period of 5 (10) yearsI one of 21 Norwegian centres of excellence, the only one in chemistryI shared between the Universities of Tromsø (UiT) and Oslo (UiO), with UiT as host institution

Theory and modelling

Bioinorg

anic chem.

Organic and organo-

metallic chemistry

Solid-state systemsSpect

roscop

y

Heterogeneous andhomogeneous catalysisChemical biology

Materials science Atmospheric chem.

I Experimentalists and theorists from chemistry, physics, and mathematics

“The vision of the CTCC is to become a leading international contributorto computational chemistry by carrying out cutting-edge research intheoretical and computational chemistry at the highest international level.”

T. Helgaker (CTCC, University of Oslo) 2 / 20

CTCC in numbers

I Financial support

I from the Norwegian Research Council (NRC) in 2009: 11.1 MNOKI from home institutions in 2009: 7.9 MNOK

I Staff (total and UiT + UiO)

I 10 senior members (5+5)1

I 3.5 researchers (2+1.5)I 20 postdocs (11+9)I 13 PhD students (6+7)I 5 master students (2+3)I 3 affiliates (1+2)I 4 adjunct professors in 20% position (3+1)I 1.6 administrative staff (1+0.6)

I Publications

I more than 200 papersI more than 1000 citations

I Computer resources

I provided by NOTUR (the Norwegian Metacenter for Computational Science)I 2000 CPU years in 2009

1One CTCC member acts as Dean of the Faculty of Mathematics and Natural Sciences at UiO; an associated professor will be appointed in 2009.

T. Helgaker (CTCC, University of Oslo) 3 / 20

Work packages

I WP1: Large periodic and nonperiodic systems (T. Helgaker)

I WP2: Fragment approach for large systems (I. Røggen)

I WP3: Multiscale methods with wavelets (T. Fla)

I WP4: Properties and Spectroscopy (L. Frediani)

I WP5: Dynamics and time development (E. Uggerud)

I WP6: Bioinorganic chemistry (A. Ghosh)

I WP7: Catalysis and organometallic chemistry (M. Tilset)

I WP8: Gas-phase reactions and photochemistry (C. J. Nielsen)

I WP9: Clusters, surfaces and solids (K. Fægri jr.)

T. Helgaker (CTCC, University of Oslo) 4 / 20

WP1: Large periodic and nonperiodic systems

I Efficient linear-scaling methods for large molecular and periodic systemsI new integration and optimization techniques

I Prof. Trygve HelgakerI Department of Chemistry, UiO

I electron structure

I highly accurate methods

I benchmarking

I large systems

I density-functional theory

I response theory

T. Helgaker (CTCC, University of Oslo) 5 / 20

WP2: Fragment approach for large systems

I Large molecular systems constructed from accurately calculated subsystemsI Perturbed Atoms in Molecules and Solids (PATMOS)

I Prof. Inge RøeggenI Department of Physics, UiT

I electron correlation

I intramolecular interactions

I computational chemistry

I chemical bonding

T. Helgaker (CTCC, University of Oslo) 6 / 20

WP3: Multiscale methods with wavelets

I Different regions of space treated at different resolutions and accuraciesI use of scaling and detail (wavelet) functions

I Prof. Tor FlaI Department of Mathematics, UiT

I density-functional theory

I wavelets

I bioinformatics

T. Helgaker (CTCC, University of Oslo) 7 / 20

WP4: Properties and spectroscopy

I Modeling of spectroscopic techniques by computationI linear and nonlinear optics, effects of solvation

I Ass. Prof. Luca FredianiI Department of Chemistry, UiT

I linear and nonlinearmolecular properties

I solvation

I multiwavelets

T. Helgaker (CTCC, University of Oslo) 8 / 20

WP5: Dynamics and time development

I The modeling of chemical reactions by on-the-fly dynamicsI application to metal clusters, water clusters and organic reactions

I Prof. Einar UggerudI Department of Chemistry, UiO

I mass spectrometry

I computational chemistry

I reaction mechanisms

I molecular clusters

T. Helgaker (CTCC, University of Oslo) 9 / 20

WP6: Bioinorganic chemistry

I Applications of quantum chemistry to problems in metallobiochemistryI in conjunction with experimental work in synthesis, spectroscopy and

electrochemistryI Prof. Abhik Ghosh

I Department of Chemistry, UiT

I computational chemistry

I bioinorganic chemistry

I porphyrin chemistry

I metal complexes

T. Helgaker (CTCC, University of Oslo) 10 / 20

WP7: Catalysis and organometallic chemistry

I Organo- and organometallic catalysisI application of methods for large systems and dynamics

I Prof. Mats TilsetI Department of Chemistry, UiO

I organometallic chemistry

I reaction mechanisms

I homogeneous catalysis

I C-H activation

I electron transfer

T. Helgaker (CTCC, University of Oslo) 11 / 20

WP8: Gas-phase reactions and photochemistry

I The study of complex gas-phase reactionsI chemical processes of atmospheric relevance

I Prof. Claus Jørgen NielsenI Department of Chemistry, UiO

I atmospheric chemistry

I spectroscopy

I gas-phase chemistry

I aerosols

T. Helgaker (CTCC, University of Oslo) 12 / 20

CTCC affiliates

I Ass. Prof. Bjørn Olav Brandsdal, UiT

I biomolecular structure

I molecular descriptors

I enzymes

I Prof. Harald Møllendal, UiO

I microwave spectroscopy

I molecular structure and intramolecular hydrogen bonding

I astrochemistry

I Prof. Svein Samdal, UiO

I gas-phase electron diffraction

I molecular structure

I conformational analysis

T. Helgaker (CTCC, University of Oslo) 13 / 20

CTCC adjunct professors (20% positions)

I Prof. Sonia Coriani, University of Trieste and UiO

I coupled-cluster theory and molecular properties

I Prof. Odile Eisenstein, University of Montpellier and UiO

I catalysis and surfaces

I Prof. Benedetta Mennucci, University of Pisa and UiT

I environmental effects and the solvation continuum model

I Prof. Magdalena Pecul, University of Warsaw and UiT

I molecular properties and spectroscopy

I Prof. Trond Saue, University of Strasbourg and UiT

I relativistic quantum chemistry

T. Helgaker (CTCC, University of Oslo) 14 / 20

Organization and management

I Center LeadershipI Prof. Kenneth Ruud, Director, UiTI Prof. Trygve Helgaker, Vice-Director, UiO

I Senior Researcher ForumI all senior CTCC members

I Administrative staffI Stig Eide, Head of Administration, UiTI John McNicol, Office Manager, UiO (60% position)

I Board of DirectorsI Prof. Fred Godtliebsen, chairman, vice dean of research, Faculty of Science, UiTI Prof. Anne-Brit Kolstø, vice chairman, UiOI Dr. Nina Aas, StatoilI Prof. Knut J. Børve, University of BergenI Prof. Aslak Tveito, Simula Research Center

I Scientific Advisory BoardI Prof. Emily Carter, Princeton UniversityI Prof. Odile Eisenstein, University of MontpellierI Prof. Kersti Hermansson, Uppsala UniversityI Prof. Mike Robb, Imperial College LondonI Prof. Per-Olof Astrand, Norwegian University of Science and Technology

T. Helgaker (CTCC, University of Oslo) 15 / 20

CTCC seminars and workshops

I Biannual CTCC meetings

I joint Tromsø–Oslo meetings of all members twice a yearI informal presentations of students and postdocsI one meeting on conjunction with Norwegian Chemical Society (NKS) meeting

I CTCC group seminars

I 74 in Oslo since October 2007I 101 in Tromsø since July 2007

I 6 workshops with UiO research groups

I Catalysis Seminar, with inGAP2 April 17 2008I Organic Quantum Chemistry, November 25 2008I From Ab Initio Methods To Density-Functional Theory, with CMA3, January 13 2009I Mini-Seminar on Computational Inorganic Chemistry, with Fermio4, April 29 2010I Mini-Seminar on Computational Materials Science, May 4 2010I Workshop On Computational Quantum Mechanics, with CMA, June 18–19 2010

2Innovative Natural Gas Process and Products, a Centre for Research-based Innovation, UiO

3Centre of Mathematics for Applications, a Centre of Excellence, UiO

4Functional Energy Related Materials in Oslo, UiO

T. Helgaker (CTCC, University of Oslo) 16 / 20

CTCC meetings and conferences

I Coastal Voyage of Current Density Functional TheoryI September 19–22 2007I Coastal Express between Tromsø and TrondheimI 43 participants form 15 countriesI 22 talks and 11 posters

I Molecular Properties 2009I June 18–21 2009I Hotell Vettre, Asker (Oslo)I satellite symposium to the 13th ICQC in HelsinkiI 117 participants from 21 countriesI 35 talks and 54 posters

I Quantum Chemistry beyond the Arctic Circle

Promoting Female Excellence in Theoretical and Computational ChemistryI June 23–26 2010I Sommarøy and TromsøI 75 participants from 20 countriesI 29 talks and 25 posters

I XVth European Seminar on Computational Methods in Quantum ChemistryI June 16–19 2011I Oscarsborg, Drøbak (Oslo)I 120 participants

T. Helgaker (CTCC, University of Oslo) 17 / 20

CTCC visitors

I The CTCC provides two separate visitors programs:I 12 months for visiting professors each yearI 24 months for graduate and postgraduate visitors each year

I Visiting professors:I Swapan Chakrabarti, University of Calcutta (3 months 2008, UiT)I Daniel Crawford, Virginia Tech (6 months 2009, UiT + UiO)I Pawe l Kozlowski, University of Louisville (3 months 2010, UiT)I Ludwik Adamowicz, University of Arizona (5 weeks 2010, UiO)I Taku Onishi, Mie University (10 months 2010–2011, UiO)I Mark Hoffmann, University of North Dakota, (6 months 2010–2011, UiT + UiO)I Wim Klopper, Universitat Karlsruhe (6 months 2010–2011, UiO)

I Visitor statistics:I 2007: 21 visits of 20 unique visitors from 11 countriesI 2008: 56 visits of 45 unique visitors from 21 countriesI 2009: 32 visits of 30 unique visitors from 17 countries

T. Helgaker (CTCC, University of Oslo) 18 / 20

CTCC schools and outreach activities

I Gropen–Almlof Lecture

I annual lecture series established by the CTCC in 2008I each lecturer gives visits CTCC at UiT and UiOI Bjorn Roos (2008), Tom Ziegler (2009), Michele Parrinello (2010)

I Sostrup Summer School in Quantum Chemistry and Molecular Properties

I T. Helgaker, P. Jørgensen and J. OlsenI June 29–July 11 2008, 70 participantsI July 4–July 16 2010, 70 participants

I Response Properties of Molecular Materials

I P. Norman, T. Saue and K. RuudI January 25–29 2010, 43 participants

I Division for Computational Chemistry of the Norwegian Chemical Society (NKS)

I established in 2008 following an initiative of the CTCC and led by Luca FredianiI annual meeting sponsored by the CTCCI Kongsvinger 2008, Bergen 2009, Trondheim 2010I Kenneth Ruud President of the Norwegian Chemical Society from 2010

I The International Year of Chemistry 2011

I national activities coordinated by Einar Uggerud

T. Helgaker (CTCC, University of Oslo) 19 / 20

CTCC collaborations and networks

I Coordination and participation in Nordic Network of National Centres of Excellence

I Finnish Centre of Excellence in Computational Molecular Science, Helsinki, FinlandI Lundbeck Foundation Center for Theoretical Chemistry, Aarhus, DenmarkI Center of Computational Molecular and Systems Biology, Stockholm, Sweden

I Development of Dalton and Dirac program systems

I Dalton workshop 2010 with 30 participants, UiO, January 11–12 2010

I Participation in international training programs at the master and PhD levels

T. Helgaker (CTCC, University of Oslo) 20 / 20