Artifacts of grid-based electron structure calculations

Publication Name: Chemical Physics Letters

Publication Date: 2008-10-13

Volume: 464

Issue: 1-3

Page Range: 103-106

Description:

Electron structure calculations over equidistant grids represent physical observables by matrices usually chosen as the projection of the corresponding operator in the Schrödinger picture onto the subspace expanded by the basis set of the given grid resolution. It is shown that any matrix representation compatible with the translational symmetry of the lattice suffers from essential difficulties. Especially the momentum and related operators like the kinetic energy show anomalous behavior, moreover, the required canonical commutation relation can never be satisfied. © 2008 Elsevier B.V. All rights reserved.

Open Access: Yes

DOI: 10.1016/j.cplett.2008.08.091

Authors - 2