### Abstract

Original language | English |
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Journal | American Chemical Society. Abstracts of Papers (at the National Meeting) |

Volume | 257 |

Number of pages | 1 |

ISSN | 0065-7727 |

Publication status | Published - 2019 |

Event | 257th ACS National Meeting and Exposition - Orlando, United States Duration: 31 Mar 2019 → 4 Apr 2019 |

### Conference

Conference | 257th ACS National Meeting and Exposition |
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Country | United States |

City | Orlando |

Period | 31/03/2019 → 04/04/2019 |

### Bibliographical note

Spring 2019 National Meeting & Expo (2019), Program Area: PHYS 611### Cite this

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**Exploiting symmetry to speed up symmetric nudge elastic band calculations.** / García Lastra, Juan Maria; Mathiesen, Nicolai Rask; Vegge, Tejs.

Research output: Contribution to journal › Conference abstract in journal › Research › peer-review

TY - ABST

T1 - Exploiting symmetry to speed up symmetric nudge elastic band calculations

AU - García Lastra, Juan Maria

AU - Mathiesen, Nicolai Rask

AU - Vegge, Tejs

N1 - Spring 2019 National Meeting & Expo (2019), Program Area: PHYS 611

PY - 2019

Y1 - 2019

N2 - Many transitions of interest such as diffusion mechanisms in crystalline structures (vacancy, defect and polaron migration), rotations of ligands on molecules, and even reactions at surfaces (surface migration) there is a reflection relating the initial and final geometries of the reaction. Finding minimum energy paths (MEPs) of thermally activated transitions in such systems with band methods like the nudge elastic band (NEB, which for more than 20 years has been the most popular method), can be speed up if the symmetry is exploited. Here we present the formal properties required from a system to guarantee a reflection symmetric MEP. We present an implementation to prepare and effectively speed up nudge elastic band calculations through symmetry considerations. The implementation contains methods to identify symmetry relations between two given atomic geometries that can be used for many other purposes. The method can also be combined with many other implementations intended for speeding up nudge elastic band calculations. The implementation is validated through examples, showing that the computational time for a NEB calculation can be reduced by a factor between 2 and 10, depending on the considered system.

AB - Many transitions of interest such as diffusion mechanisms in crystalline structures (vacancy, defect and polaron migration), rotations of ligands on molecules, and even reactions at surfaces (surface migration) there is a reflection relating the initial and final geometries of the reaction. Finding minimum energy paths (MEPs) of thermally activated transitions in such systems with band methods like the nudge elastic band (NEB, which for more than 20 years has been the most popular method), can be speed up if the symmetry is exploited. Here we present the formal properties required from a system to guarantee a reflection symmetric MEP. We present an implementation to prepare and effectively speed up nudge elastic band calculations through symmetry considerations. The implementation contains methods to identify symmetry relations between two given atomic geometries that can be used for many other purposes. The method can also be combined with many other implementations intended for speeding up nudge elastic band calculations. The implementation is validated through examples, showing that the computational time for a NEB calculation can be reduced by a factor between 2 and 10, depending on the considered system.

M3 - Conference abstract in journal

VL - 257

JO - American Chemical Society. Abstracts of Papers (at the National Meeting)

JF - American Chemical Society. Abstracts of Papers (at the National Meeting)

SN - 0065-7727

ER -