### Abstract

Ab initio molecular dynamics, in which finite temperature molecular dynamics is performed with forces obtained from "on the fly" electronic structure calculations, is one of the most widely used theoretical tools for studying chemically active systems. Here, a significant step is taken to improve the efficiency, scaling with system size, and parallel efficiency of these calculations by the use of simple, localized, orthonormal real-space basis functions in conjunction with a unified reciprocal-space treatment of long-range interactions for various boundary conditions. This approach, which is capable of treating systems with zero-, one-, two-, or three-dimensional periodicity within a single framework, is shown to improve the convergence of total energies and forces by over an order of magnitude in grid size compared to the more commonly used plane-wave basis. Possibilities for employing the approach in a linear scaling method are briefly discussed.

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

Article number | 125110 |

Pages (from-to) | 1251101-1251108 |

Number of pages | 8 |

Journal | Physical Review B - Condensed Matter and Materials Physics |

Volume | 68 |

Issue number | 12 |

State | Published - Sep 2003 |

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### ASJC Scopus subject areas

- Condensed Matter Physics

### Cite this

*Physical Review B - Condensed Matter and Materials Physics*,

*68*(12), 1251101-1251108. [125110].

**Ab initio molecular dynamics calculations with simple, localized, orthonormal real-space basis sets.** / Liu, Yi; Yarne, Dawn A.; Tuckerman, Mark.

Research output: Contribution to journal › Article

*Physical Review B - Condensed Matter and Materials Physics*, vol. 68, no. 12, 125110, pp. 1251101-1251108.

}

TY - JOUR

T1 - Ab initio molecular dynamics calculations with simple, localized, orthonormal real-space basis sets

AU - Liu, Yi

AU - Yarne, Dawn A.

AU - Tuckerman, Mark

PY - 2003/9

Y1 - 2003/9

N2 - Ab initio molecular dynamics, in which finite temperature molecular dynamics is performed with forces obtained from "on the fly" electronic structure calculations, is one of the most widely used theoretical tools for studying chemically active systems. Here, a significant step is taken to improve the efficiency, scaling with system size, and parallel efficiency of these calculations by the use of simple, localized, orthonormal real-space basis functions in conjunction with a unified reciprocal-space treatment of long-range interactions for various boundary conditions. This approach, which is capable of treating systems with zero-, one-, two-, or three-dimensional periodicity within a single framework, is shown to improve the convergence of total energies and forces by over an order of magnitude in grid size compared to the more commonly used plane-wave basis. Possibilities for employing the approach in a linear scaling method are briefly discussed.

AB - Ab initio molecular dynamics, in which finite temperature molecular dynamics is performed with forces obtained from "on the fly" electronic structure calculations, is one of the most widely used theoretical tools for studying chemically active systems. Here, a significant step is taken to improve the efficiency, scaling with system size, and parallel efficiency of these calculations by the use of simple, localized, orthonormal real-space basis functions in conjunction with a unified reciprocal-space treatment of long-range interactions for various boundary conditions. This approach, which is capable of treating systems with zero-, one-, two-, or three-dimensional periodicity within a single framework, is shown to improve the convergence of total energies and forces by over an order of magnitude in grid size compared to the more commonly used plane-wave basis. Possibilities for employing the approach in a linear scaling method are briefly discussed.

UR - http://www.scopus.com/inward/record.url?scp=0242608578&partnerID=8YFLogxK

UR - http://www.scopus.com/inward/citedby.url?scp=0242608578&partnerID=8YFLogxK

M3 - Article

AN - SCOPUS:0242608578

VL - 68

SP - 1251101

EP - 1251108

JO - Physical Review B-Condensed Matter

JF - Physical Review B-Condensed Matter

SN - 1098-0121

IS - 12

M1 - 125110

ER -