Artifacts of grid-based electron structure calculations

János Pipek, Szilvia Nagy

Research output: Contribution to journalArticle

1 Citation (Scopus)

Abstract

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.

Original languageEnglish
Pages (from-to)103-106
Number of pages4
JournalChemical Physics Letters
Volume464
Issue number1-3
DOIs
Publication statusPublished - Oct 13 2008

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artifacts
grids
operators
Electrons
Electric commutation
commutation
matrices
Kinetic energy
Momentum
electrons
kinetic energy
projection
momentum
symmetry

ASJC Scopus subject areas

  • Physical and Theoretical Chemistry
  • Physics and Astronomy(all)

Cite this

Artifacts of grid-based electron structure calculations. / Pipek, János; Nagy, Szilvia.

In: Chemical Physics Letters, Vol. 464, No. 1-3, 13.10.2008, p. 103-106.

Research output: Contribution to journalArticle

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