Maître de Conférences

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carriere_icn Carrière:

  • Degree in Physics, obtained cum laude at the University of Pavia in 2003. Supervisor: Prof. G. Pastori Parravicini. Thesis: « Quantum transport in localized basis mesoscopic systems »
  • Ph.D. in Physics, obtained cum laude at the International School for Advanced Studies (Trieste,Italy) in 2007. Supervisors: Prof. S. Baroni and Dr. R. Gebauer. Thesis: « Time-Dependent Density Functional Perturbation Theory: new algorithms with applications to molecular spectra ».  

recherche_icn Domaine de recherche:

  • Time-dependent density functional theory
  • Many-body perturbation theory methods
  • Modeling of materials for photovoltaic applications
  • Calculation of correlation energies within the random-phase approximation

publication_icn Publications:

Mesbah A., Prakash J., Rocca D., Lebègue S., Beard J., Lewis B., Ibers J.
Syntheses, crystal structure, and electronic properties of the five ABaMQ4 compounds RbBaPS4, CsBaPS4, CsBaVS4, RbBaVSe4, and CsBaVSe4
Journal of Solid State Chemistry 233 (2016) 217-220 DOI link

Prakash J., Mesbah A., Beard J., Rocca D., Lebègue S., Malliakas C., Ibers J.
Two new ternary chalcogenides Ba2ZnQ3 (Q = Se, Te) with chains of ZnQ4 tetrahedra: syntheses, crystal structure, and optical and electronic properties
Zeitschrift für Naturforschung B 71 (2016) DOI link

Rocca D.
Random-phase approximation correlation energies from Lanczos chains and an optimal basis set: Theory and applications to the benzene dimer
The Journal of Chemical Physics 140 (2014) 18A501 DOI link

Vörös M., Wippermann S., Somogyi B., Gali A., Rocca D., Galli G., Zimanyi G.
Germanium nanoparticles with non-diamond core structures for solar energy conversion
Journal of Materials Chemistry A 2 (2014) 9820 DOI link

Rocca D., Vörös M., Gali A., Galli G.
Ab Initio Optoelectronic Properties of Silicon Nanoparticles: Excitation Energies, Sum Rules, and Tamm–Dancoff Approximation
Journal of Chemical Theory and Computation 10 (2014) 3290-3298 DOI link

Ge X., Binnie S., Rocca D., Gebauer R., Baroni S.
turboTDDFT 2.0—Hybrid functionals and new algorithms within time-dependent density-functional perturbation theory
Computer Physics Communications 185 (2014) 2080-2089 DOI link

Ping Y., Rocca D., Galli G.
Optical properties of tungsten trioxide from first-principles calculations
Physical Review B 87 (2013) DOI link