Davide Ceresoli


Research scientist at CNR-ISTM

Expertise:  theoretical modelling

Working experience:

Nov 2011 – present                 Researcher, CNR-ISTM, Milano, Italy

Jul 2010 – Sep 2011      Senior Research Fellow, Materials Modeling Laboratory, Oxford University

May 2008 – Jun 2010      Senior Research Fellow, Dept. of Materials Science and Engineering,

Massachusetts Institute of Technology (MIT)

Jan 2005 – Apr 2008                 Research Fellow, Condensed Matter sector, SISSA, Trieste, Italy

Dec 2003 – Dec 2004      Postdoc, Dept. of Physics, Rutgers University, Piscataway NJ, USA

Nov 2002 – Dec 2003      Postdoc, Condensed Matter sector at SISSA, Trieste, Italy


Oct 2002                               Ph.D. in Condensed Matter at SISSA

Oct 2000                               Master degree in Condensed Matter at SISSA

Sep 1999                               Degree (it. laurea) in Materials Science, at the University of Milano-Bicocca

Scientific interests and research activities:

– Theoretical characterization and design of materials for water-splitting.

– Structure, chemistry, mechanical properties of cement with reduced CO2 footprint.

– Computational spectroscopies: NMR, EPR and optical absorption.

– Atomistic simulations of iron and steel interface solidification.

Past scientific interests and research activities:

– High-k dielectric materials.

– High temperature nanofriction.

– Electron–hole recombination in polyethylene (in collaboration with Pirelli Cables and Systems).

– Structure and reactivity of amorphous silica surfaces (in collaboration with Pirelli Tires).

Other activities:

– Developer and maintainer of the QE-GIPAW (NMR/EPR parameters), QE-TDDFT (optical spectroscopy) and QE-FDE (charge transfer) codes in the ab initio package Quantum-Espresso.

– Lecturer and organizer for the CECAM tutorial “Calculation of solid state NMR/EPR parameters  with the GIPAW method”, Oct 7–11, ETH, Zurich, Switzerland.

– Lecturer and organizer for the CECAM tutorial “Computational spectroscopies with Quantum-Espresso and related codes”, Jul 26–30, SISSA, Trieste, Italy.

Total number of publications: 32                H-index: 12



1. D. Ceresoli, D. Vanderbilt, Structural and dielectric properties of amorphous ZrO2 and HfO2, Phys. Rev. B 74 (2006) 125108.

2. X. Zhao, D. Ceresoli, D. Vanderbilt, Amorphous ZrO2 from Ab initio molecular dynamics: Structural, electronic and dielectric properties,Phys. Rev. B 71 (2005) 085107.

3. D. Ceresoli, M. C. Righi, E. Tosatti, S. Scandolo, G. Santoro, S. Serra, Exciton self-trapping in bulk polyethylene, J. Phys. Cond. Matt. 17 (2005) 4621.

4. D. Ceresoli, E. Tosatti, S. Scandolo, G. Santoro, S. Serra, Trapping of excitons by chemical defects in polyethylene, J. Chem. Phys. 121 (2004) 6478.

5. S. Iarlori, D. Ceresoli, et al., Dehydroxylation and silanization of the surfaces of beta-cristobalite silica, J. Phys. Chem. 105 (2001) 8007.

6. D. Ceresoli, M. Bernasconi, et al., Two-membered Silicon Rings on the Dehydroxylated Surface of Silica, Phys. Rev. Lett. 84 (2000) 3887.

7. T. Zykova-Timan, D. Ceresoli, E. Tosatti, Peak Effect and Skating in High Temperature Nanofriction, Nature Materials 6 (2007) 230.

8. T. Zykova-Timan, U. Tartaglino, D. Ceresoli and E. Tosatti, Why Are Alkali Halide Solid Surfaces Not Wetted By Their Own Melt?, Phys. Rev. Lett. 94 (2005) 176105.

9. P. Giannozzi, … D. Ceresoli, …, Quantum-ESPRESSO: a modular and open-source software project for quantum simulations of materials, J. Phys. Cond. Mat. 21 (2009) 395502.