TY - JOUR

T1 - R-NEB: Accelerated Nudged Elastic Band Calculations by Use of Reflection Symmetry

AU - Mathiesen, Nicolai Rask

AU - Jonsson, Hannes

AU - Vegge, Tejs

AU - García Lastra, Juan Maria

PY - 2019

Y1 - 2019

N2 - Many activated processes in materials science, physics, and chemistry, e.g. diffusion processes, have initial and final states related by symmetry. Identification of minimum energy paths in such systems with methods such as nudged elastic band (NEB) can gain substantial speed up if the symmetry is exploited. The identification of minimum energy paths and transition states for such processes constitute a large fraction of the CPU-usage within computational materials science; much of which is in essence redundant due to symmetry. Paths with a reflection symmetry can be calculated using about half the computational resources, and the activation energy can, for some transitions, be estimated with high precision with a speed up factor equal to the number of images used in a standard NEB calculation. We present the formal properties required for a system to guarantee a reflection symmetric minimum energy path and an implementation to prepare and effectively speed up nudged elastic band calculations through symmetry considerations. Five examples are given to show the versatility and effectiveness of the method and to validate the implementation. The method is implemented in the open source package Atomic Simulation Environment (ASE) and contains internal methods to identify symmetry relations between the given end point configurations.

AB - Many activated processes in materials science, physics, and chemistry, e.g. diffusion processes, have initial and final states related by symmetry. Identification of minimum energy paths in such systems with methods such as nudged elastic band (NEB) can gain substantial speed up if the symmetry is exploited. The identification of minimum energy paths and transition states for such processes constitute a large fraction of the CPU-usage within computational materials science; much of which is in essence redundant due to symmetry. Paths with a reflection symmetry can be calculated using about half the computational resources, and the activation energy can, for some transitions, be estimated with high precision with a speed up factor equal to the number of images used in a standard NEB calculation. We present the formal properties required for a system to guarantee a reflection symmetric minimum energy path and an implementation to prepare and effectively speed up nudged elastic band calculations through symmetry considerations. Five examples are given to show the versatility and effectiveness of the method and to validate the implementation. The method is implemented in the open source package Atomic Simulation Environment (ASE) and contains internal methods to identify symmetry relations between the given end point configurations.

U2 - 10.1021/acs.jctc.8b01229

DO - 10.1021/acs.jctc.8b01229

M3 - Journal article

C2 - 30892887

VL - 15

SP - 3215

EP - 3222

JO - Journal of Chemical Theory and Computation

JF - Journal of Chemical Theory and Computation

SN - 1549-9618

IS - 5

ER -