Francesco Sottile

Francesco Sottile Ing´enieurde Recherche, Ecole´ Polytechnique - Laboratoire des Solides Irradi´es +33 (0) 1 6933 4549 [email protected] 33 years old, Italian Nationality

Actual Position Ing´enieurde Recherche at the Ecole Polytechnique 2007-present

Studies PhD Thesis September 2003 obtained at the Ecole´ Polytechnique in Physics. Mention : Trèshonorable avec félicitationsdu jury. “Laurea” in Physics December 1999 (equivalent to Master or french DEA) obtained at the “Universitàdegli Studi di Messina”. With: 110/110 cum laude. Licenza Scientifica July 1994 (Bachelor) obtained with 60/60.

Awards:

1. Prix de th`ese of the Ecole´ Polytechnique, obtained 6 July 2004. 2. Fellowship (“Borsa di Studio”) Fondazione Angelo della Riccia, obtained in 2001.

Computer skills

• Excellent knowledge of Unix-Linux • Excellent knowledge of computer programming (Fortran, C), vectorization et parallelization (MPI). • Excellent knowledge of (X)HTML and CSS. • Expertise in scripting languages: PERL, PHP, Javascript.

Theoretical and technical knowledge Deep knowledge of the numerical methods involved in condensed matter physics, at the atomic and electronic scale. • Electronic structure: – ab initio methods for the ground state: Density Functional Theory(DFT), Quantum Monte-Carlo (QMC); – ab initio methods for the excited states: Time Dependent DFT (TDDFT) ; Green functions approach and Bethe-Salpeter Equation (BSE). • Atomic scale: – Molecular Dynamics (MD). – Monte-Carlo (MC)

Languages

Italian (mother tongue), French and English (ﬂuent), Spanish (good level).

1 Research activity My research activity is mainly based on the theoretical study, via the state-of-the-art of numerical methods, of electronic properties of complex materials. I am particularly interested in the study of the limits of actual approaches and approximations, in order to propose solutions to go towards a better comprehension and description of the physics of the studied system. In the following, I present my research activities, since 1999.

Ingénieurde Recherche Ecole Polytechnique 2007-present Permanent position at the Ecole Polytechnique. Research lines on: i)theoretical development on TDDFT and MBPT; ii) developments of state-of-the-art theory and numerical simulation for applications on biological systems. Responsible of the scientific codes of the ETSF-France. Coordinator of the opensource scientific projects DP and EXC. Responsible of the beamline ’ELS’ within the ETSF e-I3 (infrastructure of the FP7 European Community). Post-Doc Ecole Polytechnique 2006-2007 Post-doc position at the Ecole Polytechnique, ANR contrat. Applicability of the Time Dependent Density Functional Theory and of the Many-Body Perturbation Theory for the bound exctions problem (Phys. Rev. B 76, 161103 (2007)). Implementation of a new scheme for the fast calculation of the independent-particle polarizability and application to surfaces (Phys. Rev. B 75 205405 (2007)). Post-Doc Universidad del Pa´ısVasco (Spain) 2005-2006 Post-doc position at the Universidad del Pa´ısVasco et Donostia International Physics Center (DIPC). I opened a new line of research (ongoing) for the accurate description of excitations in systems of biological interests, like chlorophyll and hemoglobin. (Review on TDDDT for BioMolecules in press). Post-Doc Ecole Polytechnique 2003-2004 Post-doc position at the Ecole Polytechnique. Applicability of Time Dependent Density Functional Theory within a new scheme, called “Mapping Theory” (starting from my thesis results) to different materials (C, SiC, GaAs) and for different spectra, like th Electron Energy Loss or the Inelastic X-ray scattering (Phys. Rev, Lett. 97, 237602 (2006)). Use of the newly developed “Mapping Theory” to obtain the Γ function, the “vertex”, crucial for the construction of the Selfenergy Σ and for going beyond the standard approximation (GW) to calculate band structures (Phys. Rev. Lett. 94, 186402 (2005)). PhD Thesis Ecole Polytechnique 2000-2003 PhD thesis (http://theory.polytechnique.fr/people/sottile/Tesi dot.pdf). EGIDE Fellow- ship. Thesis title: Response functions of semiconductors and insulators: from the Bethe-Salpeter equation to time dependent density functional theory (Phys. Rev. Lett. 91, 56402 (2003)). Thesis responsible: Dr. Lucia Reining and Prof. Jean-Claude Toledano. Research Contract at the SISSA-Trieste (Italie) 2000 Research Contract at the SISSA in Trieste, under the direction of Profs. S.Baroni and S.Moroni. Investigation of liquid helium drops via Quantum Monte-Carlo methods. Laurea thesis Messina (Italie) 1999 Laurea thesis (title : “ Correlazione elettronica in sistemi a pochi elettroni : studio com- putazionale mediante Teoria del Funzionale della Densità e Quantum Monte Carlo”, Electron Correlation in system with few electrons: computational study via Density Functional Theory and Quantum Monte-Carlo). Thesis responsable: Prof. Pietro Ballone. Thesis (italian) online (http://theory.polytechnique.fr/people/sottile/tesi.ps) (Phys. Rev. B 64, 45105 (2001)).

2 Coordination activity

2009-2010 CNANO - ˆIle-de-France Coordinator of the Project SIMULEE-EMQ-IA. Projet investissement. 2008-2009 Triangle de la Physique Coordinator of the Project ThEx-EELS (2007-71). Project RTRA, Tri- angle de la Physique, between two partners, the LSI of the Ecole Polytechnique and the LPS of the Universit´eParis-Sud in Orsay. 2008-2010 ETSF e-I3 Responsible of the beamline “ELS” within the European Theoretical Spectroscopy Facility e-Infrastructure (project 211956 of the call FP7-INFRASTRUCTURES-2007-1). 2007-2010 ETSF France Coordinator of the opensource codes (related to the French Node of the European Theoretical Spectroscopy Facility (project 211956)) DP and EXC, involving 15 developers and 200 users all over the world (more than 50 publications arised from these codes).

Conference Organization

• ETSF Conference “Ab-initio tools for the characterization of nanostructures”. Evora (Portugal). Septem- ber 2009. • NANOQUANTA Conference “Advances in Electronic Excitations”. Vieste. September 2008. • NANOQUANTA Conference “Time-Dependent Density-Functional Theory: Advances and Prospects”. Aussois. September 2007. • NANOQUANTA Conference “A decade of applications of the Bethe-Salpeter Equation”. Houﬀalize (Belgium). September 2006. • NANOPHASE Young Researchers’ Meeting, Palaiseau, France. Mai 2004.

School Organization

• Theoretical Spectroscopy Lectures, Theory and Codes. Cecam. Zurich. May 2009.

• Programming School. Cecam. Lyon. February 2008. • Theoretical Spectroscopy Lectures, Theory and Codes. Cecam. Lyon. December 2007. • Theoretical Spectroscopy Lectures, Theory and Codes. Cecam. Lyon. December 2006. • 3rd Spectroscopy Lectures, Ecole Polytechnique. February 2006.

• 2nd Spectroscopy Lectures, Ecole Polytechnique. October 2004. • 1st Spectroscopy Lectures, Ecole Polytechnique. October 2003.

3 Teaching

2009 Cecam-Zurich School “Theoretical Spectroscopy Lectures: Theory and Codes.”. Lecture and Hands-on on BSE. 2008 La Grande Motte Ecole thématiqueCNRS. TDDFT Lecture. 2008 Cecam-Lyon Cecam Programming School. Lecture on Version Control System and Subversion. 2007 Cecam-Lyon School “Theoretical Spectroscopy Lectures: Theory and Codes.”. Lecture and Hands-on on BSE. 2007 San Sebastián Cecam-Psik School “Ab-initio Many-Body Theory”. TDDFT and BSE Lectures. 2007 Belfast Intensive Series of Lectures on Electronic Excitations. TDDFT and BSE Lectures. 2007 Burwalls School “Psi-k Training Graduate School”. BSE Lecture. 2006 Cecam-Lyon School “Theoretical Spectroscopy Lectures: Theory and Codes.”. Hands-on on BSE. 2006 Les Houches Ecole de Physique “Electronic Structure Calculations and Correlated Materials”. TDDFT Lecture. 2006 Ecole Polytechnique Intensive Lectures on TDDFT and BSE (Spectroscopy Lectures). 2004 Ecole Polytechnique Intensive Lectures on TDDFT and BSE (Spectroscopy Lectures). 2003 Ecole Polytechnique Intensive Lectures on TDDFT and BSE (Spectroscopy Lectures). 2004 UniversitéParis 7 Numerical Physics Training Programme (a semester). License de l’Universitéde Paris VII (Diderot): 13 Lectures plus Exams. 2003 UniveristéParis 6 Lecture at the écoledoctorale de l’Universitéde Paris VI (Pierre et Marie Curie): Electronic excitations and dielectric properties of materials.

Tutoring

2009-2011 Ecole Polytechnique Responsible for the PhD thesis of Matteo Guzzo, concerning “ab initio investigation of photo-catalysis”. 2007-2009 Ecole Polytechnique Responsible for the research activity of Arjan Berger, post-doc position on “MBPT approaches for nano-systems and biomolecules”. 2008-2009 Ecole Polytechnique Responsible for the research activity of Alberto Zobelli, post-doc position on “Joint theoretical and experimental study of Hafnium Oxides: optical and electron energy loss spectra”. 2007 Ecole Polytechnique Co-responsible for the PhD thesis of Lucia Caramella, concerning “Introduction of spin degrees of freedom into the TDDFT formalism for the DP code”. 2006 Ecole Polytechnique Responsible for the research activity of Margherita Marsili, post-doc position on “Application of the Mapping theory for the problem of bound excitons”. 2005-2006 Milan, Ecole Polytechnique Co-responsible for the “laurea” (master) thesis of Lucia Caramella, concerning “Introduction and implementation of a new algorithm for a fast dynamical polarizability”. 2004 Rome, Ecole Polytechnique Co-responsible for the PhD thesis of Margherita Marsili, concerning the “Introduction of a new algorithm for the fast solution of the Bethe-Salpeter equation”.

Professional Activity

1999-2000 Founder of a small company, Vegaspa, within the European “Young Enterprise” Programme, de- voted to the preparation and production of a multi-media educational package centered on astronomy.

4 Invited talks to Scientiﬁc Conferences: 10 (+ other 15 non-invited contributions)

1. July 2009“International Workshop on Current Topics in Transmission Electron Microscopy: Plasmonics and Strain Mapping”. Ringberg Castle, Munich, Germany. 2. April 2009 “Understanding Materials through Electron Microscopes: Realising the Potential”, Imperial College of London.

3. August 2008 SocietéFran¸caisede Physique: JMC (Journéesde la MatièreCondensée)11th, Strasbourg. 4. June 2007 Queen’s University Belfast (UK). 5. January 2007 Low Energy Spectrometry Symposium, Vienna.

6. September 2006 Time dependent Density-Functional Theory: Prospects and Applications.2nd Interna- tional Workshop and School. Benasque (Spain). 7. September 2005 40 Years of the GW Approximation for the Electronic Self-Energy: Achievements and Challenges. NANOQUANTA Conference, Bad Honnef (Germany). 8. July 2004 General Conference European Physical Society in Prague.

9. September 2003 NANOPHASE Workshop in San Sebasti´an(Spain). 10. April 2003 EXCITING Workshop in Louvain-la-Neuve, Belgium.

Publications (18 peer-reviewed articles, 184 citations, h-index 8)

1. F. Sottile and P. Ballone Fixed-node diffusion Monte Carlo computations for closed-shell jellium spheres Phys. Rev. B 64, 45105 (2001). 2. F. Sottile, V. Olevano, L. Reining, Parameter-Free Calculation of Response Functions in Time-Dependent Density-Functional Theory, Phys. Rev. Lett. 91, 56402 (2003). 3. F. Sottile, K. Karlsson, L. Reining and F. Aryasetiawan, Macroscopic and microscopic components of exchange-correlation interactions, Phys. Rev. B 68, 205112 (2003). 4. S. Botti, F. Sottile, N. Vast, V. Olevano, L. Reining, H.-C. Weissker, A. Rubio, G. Onida, R. Del Sole et R. Godby, Long-range contribution to the exchange-correlation kernel of time-dependent density functional theory, Phys. Rev. B 69, 155112 (2004). 5. F. Sottile et al. Long-range Hartree contribution to the dielectric response in finite and infinite systems, Int. J. Quant. Chem. 102, 684 (2005). 6. F. Bruneval, F. Sottile, V. Olevano, L. Reining and R. Del Sole, Many-body perturbation theory using the density functional concept: beyond the GW approximation, Phys. Rev. Lett. 94, 186402 (2005). 7. S. Botti, A. Fourreau, F. Nguyen, Y.-O. Renault, F. Sottile and L. Reining, Energy dependence of the exchange-correlation kernel of time-dependent density functional theory: A simple model for solids, Phys. Rev. B 72, 125203 (2005).

8. O. Pulci, M. Marsili, E. Luppi, C. Hogan, V. Garbuio, F. Sottile, R. Magri and R. Del Sole, Electronic excitations in solids: Density functional and Green’s function theory, Phys. Stat. Sol. B 242, 2737 (2005). 9. F. Bruneval, F. Sottile, V. Olevano, L. Reining, Beyond time-dependent exact exchange: The need for long-range correlation, J. Chem. Phys. 124, 144113 (2006). 10. H-C. Weissker, J. Serrano, S. Huotari, F. Bruneval, F. Sottile, G. Monaco, M. Krisch, V. Olevano, L. Rein- ing, Signatures of Short-Range Many-Body Eﬀects in the Dielectric Function of Silicon for Finite Momen- tum Transfer, Phys. Rev. Lett. 97, 237602 (2006)

5 11. F. Sottile, M. Marsili, V. Olevano, and L. Reining, Efficient ab initio calculations of bound and continuum excitons in the absorption spectra of semiconductors and insulators, Phys. Rev. B R76, 161103 (2007). 12. L. Caramella, G. Onida, F. Finocchi, L. Reining, and F. Sottile, Optical properties of real surfaces: Local- field effects at oxidized Si(100)(2x2) computed with an efficient numerical scheme, Phys. Rev. B 75 205405 (2007)

13. C. Kramberger, R. Hambach, C. Giorgetti, M.H. Rümmeli,M. Knupfer, J. Fink, B.Büchner, L. Reining, E. Einarsson, S. Maruyama, F. Sottile, K. Hannewald, V. Olevano, A.G. Marinopoulos, T. Pichler, Linear plasmon dispersion in single-wall carbon nanotubes and the excitation spectrum of graphene, Phys. Rev. Lett., 100, 196803 (2008). 14. E. Luppi, H-C. Weissker, S. Bottaro, F. Sottile, V. Veniard, L. Reining, and G. Onida Accuracy of the pseudopotential approximation in ab initio theoretical spectroscopies, Phys. Rev. B 78, 245124 (2008). 15. R. Hambach, C. Giorgetti, N. Hiraoka, Y. Q. Cai, F. Sottile, A. G. Marinopoulos, F. Bechstedt, and L. Reining, Anomalous Angular Dependence of the Dynamic Structure Factor near Bragg Reflections: Graphite, Phys. Rev. Lett. 101, 266406 (2008) 16. P. Romaniello, D. Sangalli, J.A. Berger, F. Sottile, L.G. Molinari, L. Reining, G. Onida, Double excitations in finite systems, J. Chem. Phys. 130, 044108, (2009). 17. M. Palummo, C. Hogan, F. Sottile, P. Bagalá,and A. Rubio, Ab initio electronic and optical spectra of free-base porphyrins: The role of electronic correlation, J. Chem. Phys. 131 084102 (2009). 18. A. Castro, M.A.L.Marques, D.Varsano, F.Sottile and A.Rubio, The challenge of predicting optical properties of biomolecules: pros and cons of time-dependent density-functional theory, Compte-Rendu de Physique de l’Academie des Sciences, 10, 469 (2009).