Bernardi Research Group



We develop and apply ab initio quantum mechanical calculations to study the dynamics of electrons and excited states in materials. Our research combines theory and cutting-edge computational tools based on density functional theory and related excited-state methods, which employ massively parallel computational algorithms and use the structure of the material as the only input. Using these methods, we can investigate electrons in materials with Angstrom space and femtosecond time resolutions, with applications in energy conversion, novel electronics and optoelectronics, and ultrafast spectroscopy.


  • Marco will give an invited talk at the World Association of Theoretical and Computational Chemistry (WATOC) 2017 conference. 9-1-17
  • We receive funding from Caltech's Space Solar Power Initiative. 8-1-17
  • Our work on hot carrier super-diffusion is featured in the Caltech News!
  • Congratulations to Vatsal for passing the candidacy exam! 6-14-17
  • Two graduate students, Hsiao-Yi Chen (Physics) and Xiao Tong (Materials Science), join the group! 4-15-17
  • Marco gives talks at Trinity College, Cambridge University and EPFL on our work on electron-phonon interactions and excited carrier dynamics. 4-15-17
  • Our work on energy storage using defects is accepted in Scientific Reports. 4-1-17
  • Our work on Super-Diffusion of Excited Carriers in Silicon, a theory-experiment collaboration with Prof. Ahmed Zewail, is accepted in Nature Communications! 3-3-17
  • Luis, Jin-Jian, Vatsal, I-Te and Marco will present at the APS March Meeting. 3-2-17
  • Marco gives two talks at the TMS conference in San Diego. 3-1-17
  • Marco gives a Materials Research Lecture at Caltech on the Electron-Phonon Interaction. 2-15-17
  • Jin-Jian's article on ab initio polar phonon scattering is published in Physical Review B as a rapid communication. 11-28-16
  • The Psi-K features Marco's review article on ab initio electron and phonon dynamics. Read the summary and the review article. 11-4-16
  • The NERSC supercomputing center features Marco's research on carrier dynamics and solar cells. Read the news article and interview. 10-19-16
  • We receive funding through the NSF SI2 program to develop a code for electron dynamics 9-10-16
  • Marco gives an invited talk at the Keck Energy Materials Research workshop at CSU Long Beach 9-10-16
  • We welcome three new graduate students, Austin, Megan, and Nien-En! 8-1-16
  • Marco's research on hot carriers featured on 6-13-16
  • Vatsal is awarded the prestigious Resnick graduate fellowship. Congratulations! 5-17-16
  • Marco's review on computational methods for solar cells published in Energy and Environmental Science
  • Congratulations to I-Te for passing the candidacy exam! 4-26-16
  • Vatsal, I-Te, Seva, and Marco give talks at the APS March Meeting in Baltimore 3-14-16
  • We receive funding through the Caltech-GIST Memorandum of Understanding! 1-27-16
  • The group is awarded a start-up supercomputing time allocation at XSEDE, an NSF-funded center 1-25-16
  • Marco gives an invited talk at the biennial Total Energy and Force Methods international workshop in Luxembourg 1-14-16
  • The group is awarded supercomputing time at NERSC, a DOE-funded center 1-12-16
  • Jin Jian Zhou joins the group as a JCAP-funded postdoc 12-15-15
  • Marco will give three invited talks in Europe, at Oxford, Imperial, and CFEL in Hamburg, on our recent work on ultrafast carrier dynamics in semiconductors 11-15-15
  • We obtain funding from JCAP, a DOE-BES supported hub to study the basic science of artificial photosynthesis 10-1-15
  • Luis Agapito joins the group as a senior postdoc 10-1-15
  • Ivanov Vsevolod (Seva) joins the group 10-1-15
  • Marco wins the 2015 Psi-K Volker Heine Young Investigator Award 9-8-15

Recent Publications