### 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 language | English |
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Pages (from-to) | 103-106 |

Number of pages | 4 |

Journal | Chemical Physics Letters |

Volume | 464 |

Issue number | 1-3 |

DOIs | |

Publication status | Published - Oct 13 2008 |

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### ASJC Scopus subject areas

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

### Cite this

*Chemical Physics Letters*,

*464*(1-3), 103-106. https://doi.org/10.1016/j.cplett.2008.08.091

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

Research output: Contribution to journal › Article

*Chemical Physics Letters*, vol. 464, no. 1-3, pp. 103-106. https://doi.org/10.1016/j.cplett.2008.08.091

}

TY - JOUR

T1 - Artifacts of grid-based electron structure calculations

AU - Pipek, János

AU - Nagy, Szilvia

PY - 2008/10/13

Y1 - 2008/10/13

N2 - 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.

AB - 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.

UR - http://www.scopus.com/inward/record.url?scp=53149111502&partnerID=8YFLogxK

UR - http://www.scopus.com/inward/citedby.url?scp=53149111502&partnerID=8YFLogxK

U2 - 10.1016/j.cplett.2008.08.091

DO - 10.1016/j.cplett.2008.08.091

M3 - Article

VL - 464

SP - 103

EP - 106

JO - Chemical Physics Letters

JF - Chemical Physics Letters

SN - 0009-2614

IS - 1-3

ER -