Curriculum Vitae (2009-2012) A. IDENTIFICATION Civilit´e: Monsieur Nom patronymique: FLEIG Pr´enom: TIMO Date de naissance: 10/07/1967 Grade: Professeur Dr. (PR2) ´ Etablissement Laboratoire de Chimie et Physique Quantiques I.R.S.A.M.C. Universit´e Paul Sabatier, Toulouse III 118 Route de Narbonne F-31062 Toulouse Cedex 4 Tel.: 05.61.55.65.59 Email:
[email protected] Section CNU: 30 Unit´e de recherche d’appartenance: LCPQ, UMR5626
B. ACTIVITE POUR LA PERIODE DE REFERENCE (2009-2012) 1. Publications et production scientifique Timo Fleig (chˆ apitre de livre) Relativistic String-Based Electron Correlation Methods, In: Relativistic Methods for Chemists , Barysz, Maria; Ishikawa, Yasuyuki (Eds.), Series: Challenges and Advances in Computational Chemistry and Physics, Vol. 10 (2010) 407-449 14. Timo Fleig and Malaya K. Nayak Electron Electric Dipole Moment P,T-Odd Interaction Constant for HfF+ from Relativistic Correlated All-Electron Theory Phys Rev Lett submitted. (2013) 13. Mickael Hubert, Lasse K. Sørensen, Jeppe Olsen, and Timo Fleig Excitation Energies from Relativistic Coupled-Cluster of General Excitation Rank. Initial implementation and application to the Si atom and the molecules XH, X=As, Sb, Bi, Phys Rev A 86 (2012) 012503 12. Libor Veis, Jakub Visnak, Timo Fleig, Stefan Knecht, Trond Saue, Lucas Visscher, and Jiri Pittner Relativistic Quantum Chemistry on Quantum Computers, Phys Rev A 85 (2012) 030304 11. Timo Fleig Invited Review: Relativistic Wavefunction-Based Electron Correlation Methods, Chem Phys 395 (2012) 2-15 10. Jean-Batiste Rota, Stefan Knecht, Timo Fleig, Dmitry Ganyushin, Trond Saue, Frank Neese, and H´el`ene Bolvin
Zero Field Splitting the chalcogen diatomics using relativistic correlated wave-function methods, J Chem Phys 135 (2011) 114106 9. Lasse K. Sørensen, Jeppe Olsen, and Timo Fleig Two- and four-Component Relativistic Generalized Active Space Coupled-Cluster Method. Implementation and application to BiH, J Chem Phys 134 (2011) 214102 8. Andr´e Severo Pereira Gomez, Lucas Visscher, H´el` ne Bolvin, Trond Saue, Stefan Knecht, Timo Fleig, and Ephraim Eliav The Electronic Structure of the Triiodide Ion from Relativistic Correlated Calculations: A Comparison of Different Methodologies, J Chem Phys 133 (2010) 064305 7. Lasse K. Sørensen, Timo Fleig, and Jeppe Olsen A Relativistic Four- and Two-component Generalized-Active-Space Coupled Cluster Method, Z Phys Chem 224 (2010) 671-680 6. Stefan Knecht, Lasse K. Sørensen, Hans Jørgen Aa. Jensen, Timo Fleig, and Christel M. Marian Accurate calculations of the ground state and low-lying excited states of the (RbBa)+ molecular ion, a proposed system for ultracold reactive collisions, J Phys B: At Mol Opt Phys 43 (2010) 055101 5. Stefan Knecht, Hans Jørgen Aa. Jensen, and Timo Fleig Large-Scale Parallel Configuration Interaction. II. Two- and four-component double-group general active space implementation with application to BiH, J Chem Phys 132 (2010) 014108 4. Lasse K. Sørensen, Stefan Knecht, Timo Fleig, and Christel M. Marian, Four-component relativistic Coupled Cluster and Configuration Interaction calculations on the ground and excited states of the RbYb molecule, J Phys Chem A 113 (2009) 12607-12614 3. Mihajlo Etinski, Timo Fleig, and Christel M. Marian, Intersystem crossing and characterization of dark states in the pyrimidine nucleobases uracil, thymine, and 1-methylthymine, J Phys Chem A 113 (2009) 11809-11816 2. Lasse K. Sørensen, Timo Fleig, Jeppe Olsen, Spectroscopic and Electric Properties of the LiCs Molecule: A Coupled Cluster Study Including Higher Excitations, J. Phys. B: At. Mol. Opt. Phys. 42 (2009) 165102 1. Klaus Schaper, Mihajlo Etinski, Timo Fleig, Theoretical Investigation of the Excited States of 2Nitrobenzyl and 4,5-Methylendioxy-2-Nitrobenzyl Caging Groups, Photochem. Photobiol. 85 (2009) 1075-1081
2. Encadrement scientifique En plus de 3 doctorands encadr´ es ` a 100% (Dr. S. Knecht, M. Hubert, J. Loras) et 1 doctorand encadr´ e` a 25% (Avijit Shee): Direction de diplˆ omes de master Jessica Loras Mickael Hubert Malika Denis Stagiaires M1
´ Etudiant master physique, stagiaire M2 (2011), direction ´ Etudiant master physique, stagiaire M2 (2009), direction ´ Etudiante master physique, stagiaire M2 (2013, en cours) Jessica Loras (2010), Hugo Salvador Vasquez Bull´on (2011) 2
3. Rayonnement • Conf´ erences Internationales Invit´ es entre 2009 et 2012: – CP Violation In Elementary Particles and Composite Systems (PCPV 2013), Mahabaleshwar, Maharashtra, India, February 2013, Invited Lecture: Rigorous Relativistic Methods for Addressing P- and T-Nonconservation in Heavy-Element Molecules – 48th Symposium of Theoretical Chemistry, Karlsruhe, Germany, September 2012, Invited Lecture: Relativistic Four-Component Electron Correlation Methods. Development and Applications in Spectroscopy and Fundamental Physics – International Conference on Relativistic Effects in Heavy Elements (REHE-2012), Corrientes, Argentina, September 2012, Invited Lecture: Recent Progress on the Development of Relativistic Four-Component Electron Correlation Methods and their Applications in Spectroscopy and Fundamental Physics – Electronic Structure Theory of Strongly Correlated Systems, Sicily, Italy, May 2012, Invited Lecture: Special Relativity and Electron Correlation: Still a Major Challenge – Recent Advances in Many-Electron Theories (RAMET) II, Puri, India, December Invited Lecture: Recent Progress on Relativistic General Excitation Rank Electron Correlation Methods – International Conference on Relativistic Quantum Chemistry (REHE-2010), Beijing, China, September 2010, Invited Lecture: Linear-Response Relativistic Coupled Cluster: A Jacobian for General-Order Energy Calculations • S´ eminaires Invit´ es entre 2009 et 2012: – Vrije Universiteit Amsterdam, The Netherlands, October 2012, Lecture: Relativistic Four-Component Electron Correlation Methods. Development and Applications in Spectroscopy and Fundamental Physics – Summer School on Relativistic Quantum Chemistry, University of Strasbourg (at Colmar), September, Lecture (2h) • Rapporteur de revues scientifiques: – Journal of Chemical Physics, European Physical Journal D, Chemical Physics, Journal of Physical Chemistry A, Chemical Physics Letters, Canadian Journal of Physics • Rapporteur pour la DFG (Deutsche Forschungsgemeinschaft, f´ed´eration allemande de la recherche): Bourses d’´etudes au niveau “post-doc”
4. Responsabilit´ es scientifiques Direction de projets scientifiques • Co-Direction d’un projet CEFIPRA, Franco-Indian Research Program, bourse de doctorat (avec Trond Saue), 2012- (en cours), dotation 114.482 EUR) • Direction d’un projet de programme prioritaire 1145 (DFG, German Research Foundation) “FirstPrinciples Methods in Chemistry and Physics” (2008-2009, FL 356/2-3, dotation 48.000 EUR) 3
• Direction du Project “Novel relativistic electron correlation methods” at DFG (2008-2010, FL 356/5-1, dotation 50.000 EUR) Examinateur/Rapporteur pour des d´ efenses de th` eses de doctorat • dr. Pavel Tecmer, 02/10/2012, Towards reliable modeling of excited states of uranium compounds, Amsterdam, Pays Bas, examinateur. • Vincent D´ emery, 15/06/2012, Interactions induites par un environnement fluctuant, Toulouse, France, examinateur. • C´ ecile Danilo, 07/2009, Mod´elisation th´eorique de la spectroscopie d’actinides solvat´es, Lille, France, rapporteur. • Daniel Roca Sanju´ an, 07/2009, Bases Moleculares de la Fotoreactividad y Transferencia de Carga en ADN, Val`encia, Espagne, rapporteur.
B. INFORMATIONS SIGNIFICATIVES SUR LE DEROULEMENT DE LA CARRIERE 1972 - 1977
´ ´ Ecole primaire: Washington D.C., Etats-Unis
1986
Baccalaur´eat: Vinzenz-Pallotti-Kolleg Rheinbach, Allemagne
1986 - 1987
Service militaire: Essen et Bonn, Allemagne
1987 - 1995
´ Etudes universitaires en physique et chimie, Universit´e de Bonn, Allemagne
1993
Diplˆ ome en chimie, m´emoire en chimie quantique relativiste Universit´e de Bonn, Allemagne Titre du m´emoire: “Relativistische ab-initio Berechnungen am Platinhydridmolek¨ ul” (“Etudes ab-initio relativistes sur PtH”)
1998
Doctorat en chimie quantique Universit´e de Bonn, Allemagne Titre de la th`ese: “Konfigurationswechselwirkung und Spinoroptimierung in der zweikomponentigen relativistischen Quantentheorie von Vielteilchensystemen” (“Interaction des configurations et optimisation des spineurs dans la th´eorie quantique relativiste ` a 2 composantes des syst`emes `a N-corps”
1998 - 1999
Post-doc ` a l’Institut de chimie th´eorique, Universit´e de Bonn, Allemagne
1999 - 2000
Post-doc avec les professeurs Bj¨orn O. Roos et Andrzej Sadlej Institut de chimie th´eorique, Universit´e de Lund, Su`ede
2000 - 2002
Post-doc avec le Dr. Lucas Visscher Institut de chimie th´eorique Universit´e Libre de Amsterdam, Pays-Bas
2002 - 2008
Enseignant-chercheur (wissenschaftlicher Assistent, C1) Institut de chimie th´eorique, Universit´e de D¨ usseldorf, Allemagne
2006
Habilitation (degr´e “Privatdozent”) en chimie quantique relativiste 4
Universit´e de D¨ usseldorf, Allemagne Titre de la th`ese: “Wave Function Based Relativistic Multi-Reference Electron Correlation Methods. Development and Application to Atomic and Molecular Properties.” Professeur invit´e ` a l’Universit´e Paul Sabatier, Toulouse (1 mois)
2007 2008
Heisenberg boursier (´equivalent W2/C3, 2 mois) Institut de chimie th´eorique, Universit´e de D¨ usseldorf, Allemagne
2008 -
Professeur ` a l’Universit´e Paul Sabatier, Toulouse
Distinctions scientifiques (2000)
“Forschungsstipendium” (Bourse de recherche) FL356/1-1, DFG(F´ed´eration Allemande de la recherche), 2 ans
(2006)
Venia Legendi (de l’Universit´e Heinrich Heine, D¨ usseldorf)
(2008)
Bourse Heisenberg FL 356/4-1,5-1, DFG (F´ed´eration Allemande de la recherche), 3(+2) ans comportant • poste propre (3+2 ans, ´equivalent W2), bourse pour un ´etudiant en doctorat (2 ans) dotation totale environ 450.000 EUR.
Axes principales de recherche • String-based relativistic electron correlation methods for small molecules (Interaction des configurations relativiste, “Coupled Cluster” relativiste) • The search for New Fundamental Physics in molecules (La recherche pour le moment dipolaire de l’´electron dans des mol´ecules diatomiques) • Relativistic electronic structure theory in Dirac’s four-component framework (D´eveloppements m´ethodologiques dans le m´etalaboratoire DIRAC) • Theoretical spectroscopy and electric properties in heavy-element systems (Spectroscopie th´eorique et propri´et´es ´electriques dans des syst`emes contenant des ´el´ements lourds)
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