Personal Data:
NAME AND SURNAME | Sara Bonella |
ORICD ID | 0000-0003-4131-2513 |
List of Selected Publications:
The fluctuation-dissipation theorem as a diagnosis and cure for zero-point energy leakage in quantum thermal bath simulations (Journal Article) In: Journal of chemical theory and computation, 2019. |
Communication: Constrained molecular dynamics for polarizable models (Journal Article) In: The Journal of chemical physics, vol. 149, no. 19, pp. 191102, 2018. |
Computing thermal Wigner densities with the phase integration method (Journal Article) In: The Journal of chemical physics, vol. 141, no. 8, pp. 084102, 2014. |
Charge transport simulations of NaCl in an external magnetic field: the quest for the Hall effect (Journal Article) In: Molecular Physics, vol. 111, no. 22-23, pp. 3651–3661, 2013. |
The quantum free energy barrier for hydrogen vacancy diffusion in Na 3 AlH 6 (Journal Article) In: Physical Chemistry Chemical Physics, vol. 14, no. 44, pp. 15458–15463, 2012. |
Linearized path integral approach for calculating nonadiabatic time correlation functions (Journal Article) In: Proceedings of the National Academy of Sciences, vol. 102, no. 19, pp. 6715–6719, 2005. |
LAND-map, a linearized approach to nonadiabatic dynamics using the mapping formalism (Journal Article) In: The Journal of chemical physics, vol. 122, no. 19, pp. 194102, 2005. |
Education:
BACHELOR IN PHYSICS | “La Sapienza” University of Rome | 2003 |
Ph.D. IN PHYSICS | Boston University | 2004 |
Work Activities:
March 1999 – February 2004 | Ph.D. Grant | Boston University |
March 2004 – February 2005 | Research Contract | Boston University |
March 2005 – April 2006 | Research Fellow | Scuola Normale Superiore di Pisa |
May 2006 – April 2007 | CNISM Research Fellow | “La Sapienza” University of Rome |
June 2007 – August 2008 | Research Fellow of the “Accademia dei Lincei” | “La Sapienza” University of Rome |
September 2008 – August 2014 | Assistant Professor | “La Sapienza” University of Rome |
October 2014 – present | Deputy Director of CECAM | École polytechnique fédérale de Lausanne (EPFL) |
June 2017 – present | Maître d’enseignement et de recherche | École polytechnique fédérale de Lausanne (EPFL) |
Research Projects:
OSSCAR. Open Software Services for Classroom and Research | EPFL Open Science fund | PI: G. Pizzi; CO-PI: S. Bonella | 2019-2021 |
Models and Theory for Quantum Nuclear Effects | Foundation Germaine de Staël Mobility Grants | PI: S. Bonella | 2018-2019 |
E-CAM. An e-infrastructure for software, training and consultancy in simulations and modeling | EU. H2020; EINFRA-5-2015. | PI: I. Pagonabarraga; S. Bonella leader of workpackage “Quantum Dynamics” | 2015-2020 |
Advanced Computational Methods for Biophysics, Drug Design and Energy | IIT-SEED Project | PI: G. Ciccotti; S. Bonella leader of Energy workpackage | 2010-2014 |
Hydrogen as a sustainable energy carrier | Italian Ministery of Environment Research Grant | PI: R. Cantelli; CO-PI (for computational activities): S. Bonella | 2006-2009 |
Advanced simulation methods for hydrophobic phenomena in biology e nanosystems | Awards project Ateneo “La Sapienza” | PI: G. Ciccotti; CO-PI: S. Bonella | 2013-2015 |
Quantum dynamics for condensed matter systems | “Accademia dei Lincei” Research Fellowship | S. Bonella | 2007-2008 |
Simulating Hydrogen materials for solid state storage | CNISM Research Fellowship | S. Bonella | 2006-2007 |
Supervisions:
Master Thesis | A. Gebraisalasse (2011), M. Amabili (2013), S. Marchio (2015), L. Gagliardi (2015) (Best grade in his Erasmus Mundus Atosim (EMA) class), E. Boattini (2016), J. Przemysalw (2017), R. Aranda (2017) (Best grade in his EMA class), A. Coretti (2017). |
Master Thesis (ongoing) | E. Savoia (2019-) |
PhD Thesis | L. Chen (2008, co-supervision), E. Milanetti (2016), J. Beutier (2016) |
PhD Thesis (ongoing) | T. Plé (2017- co-tutele, UPMC Paris), A. Coretti (2017- co-tutele, Politecnico di Torino) |
PostDoctoral Researchers | M. Monteferrante (2006-2010), W. Babiaczyk (2009-2011), A. Poma (2010-2011), M. Micciarelli (2013-2014), S. Marchio (2015-2017), M. Mališ (2016-2018), E. Managaud (2017-2018) |
Teaching:
Degree in Physics | Introduction to Scientific Computing, 1st year (2010-2013); Quantum mechanics 3rd year (2010-2013) |
Master in Physics | Computational Statistical Mechanics, 1th year Master (2007-2014) |
Master in Chemistry | Computational Methods for Molecular Quantum Dynamics 1th year (2015-present) |
Invited courses | History of Quantum Mechanics (2006, Middlebury College, USA); Advanced Computational Methods for Activated Events (2013, ENS Paris); Computational Methods for Quantum Dynamics (2017 Université Pierre et Marie Curie, Paris); Introduction to Computational Statistical Mechanics (2017 OIST Institute, Okinawa); Non-Equilibrium Molecular Dynamics (2019, ENS Paris); |
Prizes, Awards, Fellowships:
Ph.D. fellowship | Boston University | 2000 – 2004 |
Sugata Ray Award for Best Ph.D. Student | Boston University | 2003 |
Research Fellowship | Boston University | 2004 |
Research Fellowship | Scuola Normale Superiore Pisa | 2005 – 2006 |
Research Fellowship | CNISM (Italian Consortium for Research in Condensed Matter) | 2006 – 2007 |
Research Fellowship | Accademia dei Lincei | 2007 – 2008 |
Prize for Excellence in Teaching | “La Sapienza” University of Rome | 2014 |