Browsing Faculty of Arts and Sciences by Author "Maragakis, P."
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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 ...