Now showing items 1-1 of 1

    • Variational finite-difference representation of the kinetic energy operator 

      Maragakis, P.; Soler, José; Kaxiras, Efthimios (American Physical Society, 2001)
      A potential disadvantage of real-space-grid electronic structure methods is the lack of a variational principle and the concomitant increase of total energy with grid refinement. We show that the origin of this feature is ...