All Stories

  1. Shadow energy functionals and potentials in Born–Oppenheimer molecular dynamics

    Article • The Journal of Chemical Physics, April 2023, American Institute of Physics

    Anders Niklasson

  2. Graph-based quantum response theory and shadow Born–Oppenheimer molecular dynamics

    Article • The Journal of Chemical Physics, February 2023, American Institute of Physics

    Anders Niklasson

  3. Extended Lagrangian Born–Oppenheimer molecular dynamics for orbital-free density-functional theory and polarizable charge equilibration models

    Article • The Journal of Chemical Physics, February 2021, American Institute of Physics

    Anders Niklasson

  4. Method for fast and stable first-principles molecular dynamics simulations

    Article • The Journal of Chemical Physics, March 2020, American Institute of Physics

    Anders Niklasson