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

Radu Iftimie, Jordan W. Thomas, Mark Tuckerman

Research output: Contribution to journalArticle

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 languageEnglish (US)
Pages (from-to)2169-2181
Number of pages13
JournalJournal of Chemical Physics
Volume120
Issue number5
StatePublished - Feb 1 2004

Fingerprint

reference systems
Density functional theory
Molecular dynamics
Railroad cars
molecular dynamics
density functional theory
formulations
orbitals
electron orbitals
Molecules
Electrons
Wave functions
electronics
Electronic properties
molecules
wave functions
scaling
Water
water
electrons

ASJC Scopus subject areas

  • Atomic and Molecular Physics, and Optics

Cite this

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

In: Journal of Chemical Physics, Vol. 120, No. 5, 01.02.2004, p. 2169-2181.

Research output: Contribution to journalArticle

@article{717fb2242e1b4f20b70967b764949337,
title = "On-the-fly localization of electronic orbitals in Car-Parrinello molecular dynamics",
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.",
author = "Radu Iftimie and Thomas, {Jordan W.} and Mark Tuckerman",
year = "2004",
month = "2",
day = "1",
language = "English (US)",
volume = "120",
pages = "2169--2181",
journal = "Journal of Chemical Physics",
issn = "0021-9606",
publisher = "American Institute of Physics Publising LLC",
number = "5",

}

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 -