### Abstract

In density functional approaches the basic interest is to create density matrices resulting in a one-electron density function. It is shown that the tool of multiresolution analysis using localized scaling functions leads to a natural representation of density operators and electron densities at any resolution level. Thus, a method for finding the expansion coefficients of the one-particle density matrix using density data only is developed.

Original language | English |
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Pages (from-to) | 8257-8265 |

Number of pages | 9 |

Journal | Journal of Chemical Physics |

Volume | 119 |

Issue number | 16 |

DOIs | |

Publication status | Published - Oct 22 2003 |

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### ASJC Scopus subject areas

- Atomic and Molecular Physics, and Optics

### Cite this

**Local expansion of N-representable one-particle density matrices yielding a prescribed electron density.** / Pipek, János; Nagy, Szilvia.

Research output: Contribution to journal › Article

*Journal of Chemical Physics*, vol. 119, no. 16, pp. 8257-8265. https://doi.org/10.1063/1.1611176

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TY - JOUR

T1 - Local expansion of N-representable one-particle density matrices yielding a prescribed electron density

AU - Pipek, János

AU - Nagy, Szilvia

PY - 2003/10/22

Y1 - 2003/10/22

N2 - In density functional approaches the basic interest is to create density matrices resulting in a one-electron density function. It is shown that the tool of multiresolution analysis using localized scaling functions leads to a natural representation of density operators and electron densities at any resolution level. Thus, a method for finding the expansion coefficients of the one-particle density matrix using density data only is developed.

AB - In density functional approaches the basic interest is to create density matrices resulting in a one-electron density function. It is shown that the tool of multiresolution analysis using localized scaling functions leads to a natural representation of density operators and electron densities at any resolution level. Thus, a method for finding the expansion coefficients of the one-particle density matrix using density data only is developed.

UR - http://www.scopus.com/inward/record.url?scp=0242425940&partnerID=8YFLogxK

UR - http://www.scopus.com/inward/citedby.url?scp=0242425940&partnerID=8YFLogxK

U2 - 10.1063/1.1611176

DO - 10.1063/1.1611176

M3 - Article

AN - SCOPUS:0242425940

VL - 119

SP - 8257

EP - 8265

JO - Journal of Chemical Physics

JF - Journal of Chemical Physics

SN - 0021-9606

IS - 16

ER -