Statistical variances of diffusional properties from ab initio molecular dynamics simulations
Abstract
Ab initio molecular dynamics (AIMD) simulation is widely employed in studying diffusion mechanisms and in quantifying diffusional properties of materials. However, AIMD simulations are often limited to a few hundred atoms and a short, sub-nanosecond physical timescale, which leads to models that include only a limited number of diffusion events. As a result, the diffusional properties obtained from AIMD simulations are often plagued by poor...
Paper Details
Title
Statistical variances of diffusional properties from ab initio molecular dynamics simulations
Published Date
Apr 3, 2018
Journal
Volume
4
Issue
1
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