Research Activities


You can find my PhD thesis here.


Publications

  • Laurent Vidal, Tommaso Nottoli, Filippo Lipparini & Éric Cancès. Geometric optimization of Restricted-Open and Complete Active Space Self-Consistent Field wavefunctions. The Journal of Physical Chemistry A (2024).
    Published, Preprint
  • Éric Cancès, Muhammad Hassan, & Laurent Vidal. Modified-operator method for the calculation of band diagrams of crystalline materials Mathematics of Computation (2024).
    Published, Preprint
  • Éric Cancès, Geneviève Dusson, Gaspard Kemlin & Laurent Vidal. On basis set optimisation in quantum chemistry ESAIM: Proceedings and Surveys 73 (2023).
    Published, Preprint

Preprints

  • Robert Benda, Éric Cancès, Emmanuel Giner & Laurent Vidal. Self-Consistent Field algorithms in Restricted Open-Shell Hartree-Fock Submitted (2024).
    Preprint

Software

  • I made contributions to the Plane-Wave Density Functional Theory (PW-DFT) package DFTK in Julia language. Those include an interface with Wannier90 for Wannierization (later used to integrate the wannierization package Wannier.jl fully written in Julia language, in DFTK) and the implementation of the modified-operator method.

  • With Étienne Polack, I made a Julia package implementing models to compute band diagrams for twisted bilayer graphene - the Bistritzer-MacDonald model and the model derivated in Cancès, Garrigue & Gontier, Phys. Rev. B 107, 2023. It is built as an overlay to DFTK from which it borrows the structure and ergonomics. This code is to be release upon publication. Please refer to the chapter 5 of my PhD manuscript for extensive details on the subject.

  • Other contributions are related to my publications and can be found on my Github


Talks

  • February – March 2023: SIAM CSE 23 mini-symposium: Recent Advances in Numerical Methods for Electronic Structure Calculations. “Modified-Operator Method for the Calculation of Band Diagrams of Crystalline Materials” (slides).
  • August 2022: GAMM 92nd annual meeting, session 26 on Modelling, analysis and simulation of molecular systems. “On the approximation of energy bands in the Brillouin zone”.
  • June 2021: EMC2 meeting. “Methods for computing Restricted Open-Shell Hartree-Fock (ROHF) ground states”.

Other conferences and workshops

  • July 2025: CECAM Workshop Advancing simulation, analysis and prediction of complex chemical systems using modern chemical graph theory and computational topology
  • August 2022: DFTK school Numerical methods for density-functional theory simulations.
  • June – July 2022: International summer School in electronic structure Theory (ISTPC).
  • June 2022: GDR NBODY 4th mini-school.
  • July-August 2021: CEMRACS Data Assimilation and Reduced Modeling for High Dimensional Problems.