Curriculum Vitae (2009-2012)

A. IDENTIFICATION

Civilite: Monsieur

Nom patronymique: FLEIG

Prenom: TIMO

Date de naissance: 10/07/1967

Grade: Professeur Dr. (PR2)

Etablissement Laboratoire de Chimie et Physique Quantiques

I.R.S.A.M.C.

Universite Paul Sabatier, Toulouse III

118 Route de Narbonne

F-31062 Toulouse Cedex 4

Tel.: 05.61.55.65.59

Email: timo.fleig@irsamc.ups-tlse.fr

Section CNU: 30

Unite de recherche d’appartenance: LCPQ, UMR5626

B. ACTIVITE POUR LA PERIODE DE REFERENCE (2009-2012)

1. Publications et production scientifique

Timo Fleig (chapitre 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 implemen-

tation 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

Helene 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. Implemen-

tation and application to BiH, J Chem Phys 134 (2011) 214102

8. Andre Severo Pereira Gomez, Lucas Visscher, Helne 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 Mole-

cule: 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 2-

Nitrobenzyl and 4,5-Methylendioxy-2-Nitrobenzyl Caging Groups, Photochem. Photobiol. 85 (2009)

1075-1081

2. Encadrement scientifique

En plus de 3 doctorands encadres a 100% (Dr. S. Knecht, M. Hubert, J. Loras) et 1 doctorand

encadre a 25% (Avijit Shee):

Direction de diplomes de master

Jessica Loras Etudiant master physique, stagiaire M2 (2011), direction

Mickael Hubert Etudiant master physique, stagiaire M2 (2009), direction

Malika Denis Etudiante master physique, stagiaire M2 (2013, en cours)

Stagiaires M1 Jessica Loras (2010), Hugo Salvador Vasquez Bullon (2011)

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3. Rayonnement

• Conferences Internationales Invites 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 Ad-

dressing 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 App-

lications in Spectroscopy and Fundamental Physics

– International Conference on Relativistic Effects in Heavy Elements (REHE-2012), Corrientes, Ar-

gentina, September 2012, Invited Lecture: Recent Progress on the Development of Re-

lativistic 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 Lec-

ture: Special Relativity and Electron Correlation: Still a Major Challenge

– Recent Advances in Many-Electron Theories (RAMET) II, Puri, India, December Invited Lec-

ture: Recent Progress on Relativistic General Excitation Rank Electron Correlation

Methods

– International Conference on Relativistic Quantum Chemistry (REHE-2010), Beijing, China, Sep-

tember 2010, Invited Lecture: Linear-Response Relativistic Coupled Cluster: A Jacobian

for General-Order Energy Calculations

• Seminaires Invites 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), Sep-

tember, 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, federation allemande de la recherche):

Bourses d’etudes au niveau “post-doc”

4. Responsabilites 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) “First-

Principles Methods in Chemistry and Physics” (2008-2009, FL 356/2-3, dotation 48.000 EUR)

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• Direction du Project “Novel relativistic electron correlation methods” at DFG (2008-2010, FL 356/5-1,

dotation 50.000 EUR)

Examinateur/Rapporteur pour des defenses de theses de doctorat

• dr. Pavel Tecmer, 02/10/2012, Towards reliable modeling of excited states of uranium compounds,

Amsterdam, Pays Bas, examinateur.

• Vincent Demery, 15/06/2012, Interactions induites par un environnement fluctuant, Toulouse, France,

examinateur.

• Cecile Danilo, 07/2009, Modelisation theorique de la spectroscopie d’actinides solvates, Lille, France,

rapporteur.

• Daniel Roca Sanjuan, 07/2009, Bases Moleculares de la Fotoreactividad y Transferencia de Carga en

ADN, Valencia, Espagne, rapporteur.

B. INFORMATIONS SIGNIFICATIVES SUR LE DEROULEMENT DE LA CARRIE-RE

1972 - 1977 Ecole primaire: Washington D.C., Etats-Unis

1986 Baccalaureat: Vinzenz-Pallotti-Kolleg Rheinbach, Allemagne

1986 - 1987 Service militaire: Essen et Bonn, Allemagne

1987 - 1995 Etudes universitaires en physique et chimie, Universite de Bonn, Allemagne

1993 Diplome en chimie, memoire en chimie quantique relativiste

Universite de Bonn, Allemagne

Titre du memoire: “Relativistische ab-initio Berechnungen am Platinhydridmo-

lekul”

(“Etudes ab-initio relativistes sur PtH”)

1998 Doctorat en chimie quantique

Universite de Bonn, Allemagne

Titre de la these: “Konfigurationswechselwirkung und Spinoroptimierung in der

zweikomponentigen relativistischen Quantentheorie von Vielteilchensystemen”

(“Interaction des configurations et optimisation des spineurs dans la theorie quan-

tique relativiste a 2 composantes des systemes a N-corps”

1998 - 1999 Post-doc a l’Institut de chimie theorique, Universite de Bonn, Allemagne

1999 - 2000 Post-doc avec les professeurs Bjorn O. Roos et Andrzej Sadlej

Institut de chimie theorique, Universite de Lund, Suede

2000 - 2002 Post-doc avec le Dr. Lucas Visscher

Institut de chimie theorique Universite Libre de Amsterdam, Pays-Bas

2002 - 2008 Enseignant-chercheur (wissenschaftlicher Assistent, C1)

Institut de chimie theorique, Universite de Dusseldorf, Allemagne

2006 Habilitation (degre “Privatdozent”) en chimie quantique relativiste

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Universite de Dusseldorf, Allemagne

Titre de la these: “Wave Function Based Relativistic Multi-Reference Electron Cor-

relation Methods. Development and Application to Atomic and Molecular Proper-

ties.”

2007 Professeur invite a l’Universite Paul Sabatier, Toulouse (1 mois)

2008 Heisenberg boursier (equivalent W2/C3, 2 mois)

Institut de chimie theorique, Universite de Dusseldorf, Allemagne

2008 - Professeur a l’Universite Paul Sabatier, Toulouse

Distinctions scientifiques

(2000) “Forschungsstipendium” (Bourse de recherche)

FL356/1-1, DFG(Federation Allemande de la recherche), 2 ans

(2006) Venia Legendi

(de l’Universite Heinrich Heine, Dusseldorf)

(2008) Bourse Heisenberg

FL 356/4-1,5-1, DFG (Federation 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 molecules diatomiques)

• Relativistic electronic structure theory in Dirac’s four-component framework

(Developpements methodologiques dans le metalaboratoire DIRAC)

• Theoretical spectroscopy and electric properties in heavy-element systems

(Spectroscopie theorique et proprietes electriques dans des systemes contenant des elements lourds)

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