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Showing 1 to 2 of 2 for “"Hybrid eigenvector-following"”.
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Accelerated sampling of energy landscapes
… form the basis of a GPU-accelerated version of hybrid eigenvector-following. The doubly-nudged elastic band method was also accelerated using an interface to the potential calculation on GPU. Additionally, a local rigid body framework was adapted for GPU hardware. Tests were performed for eight …
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An Experimental and Theoretical Investigation into Mg-ion Battery Electrodes using Nuclear Magnetic Resonance Spectroscopy
… the migration mechanism are presented using the hybrid eigenvector-following transition state searching method, where the relativistic effects of heavy bismuth is shown to influence the migration barrier. We show that the defect formation energy of a Mg vacancy is critical in the apparent Mg …