### Abstract

A stable, linear-scaling on-the-fly Wannier localization method was described in the context of Car-Parrinello molecular dynamics (MD) method and the Kohn-Sham formulation of density functional theory (DFT) . The method exploited the fact that in the Kohn-Sham formulation of DFT, the electron orbitals correspond to those of an independent electron reference system. The method was tested by computing the Wannier orbitals in a 1.5 ps simulation of a system containing 64 water molecules and one molecule of HF. It was concluded that at least some electronic properties can be approximated accurately using the wave function of the reference system.

Original language | English (US) |
---|---|

Pages (from-to) | 2169-2181 |

Number of pages | 13 |

Journal | Journal of Chemical Physics |

Volume | 120 |

Issue number | 5 |

State | Published - Feb 1 2004 |

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### ASJC Scopus subject areas

- Atomic and Molecular Physics, and Optics

### Cite this

*Journal of Chemical Physics*,

*120*(5), 2169-2181.

**On-the-fly localization of electronic orbitals in Car-Parrinello molecular dynamics.** / Iftimie, Radu; Thomas, Jordan W.; Tuckerman, Mark.

Research output: Contribution to journal › Article

*Journal of Chemical Physics*, vol. 120, no. 5, pp. 2169-2181.

}

TY - JOUR

T1 - On-the-fly localization of electronic orbitals in Car-Parrinello molecular dynamics

AU - Iftimie, Radu

AU - Thomas, Jordan W.

AU - Tuckerman, Mark

PY - 2004/2/1

Y1 - 2004/2/1

N2 - A stable, linear-scaling on-the-fly Wannier localization method was described in the context of Car-Parrinello molecular dynamics (MD) method and the Kohn-Sham formulation of density functional theory (DFT) . The method exploited the fact that in the Kohn-Sham formulation of DFT, the electron orbitals correspond to those of an independent electron reference system. The method was tested by computing the Wannier orbitals in a 1.5 ps simulation of a system containing 64 water molecules and one molecule of HF. It was concluded that at least some electronic properties can be approximated accurately using the wave function of the reference system.

AB - A stable, linear-scaling on-the-fly Wannier localization method was described in the context of Car-Parrinello molecular dynamics (MD) method and the Kohn-Sham formulation of density functional theory (DFT) . The method exploited the fact that in the Kohn-Sham formulation of DFT, the electron orbitals correspond to those of an independent electron reference system. The method was tested by computing the Wannier orbitals in a 1.5 ps simulation of a system containing 64 water molecules and one molecule of HF. It was concluded that at least some electronic properties can be approximated accurately using the wave function of the reference system.

UR - http://www.scopus.com/inward/record.url?scp=1442331129&partnerID=8YFLogxK

UR - http://www.scopus.com/inward/citedby.url?scp=1442331129&partnerID=8YFLogxK

M3 - Article

VL - 120

SP - 2169

EP - 2181

JO - Journal of Chemical Physics

JF - Journal of Chemical Physics

SN - 0021-9606

IS - 5

ER -