AI Article Synopsis
- The study highlights the challenges of calculating ionic transport properties through traditional methods, which can be costly and inefficient.
- A new approach using spectral decomposition of ionic displacement covariance is introduced, offering a way to identify diffusion eigenmodes that capture the correlation structure of ionic movements.
- The method is validated with mathematical proofs and applied to practical electrolyte materials, showing its effectiveness in reducing uncertainty and speeding up calculations of ionic conductivity.
Article Abstract
Computation of correlated ionic transport properties from molecular dynamics in the Green-Kubo formalism is expensive, as one cannot rely on the affordable mean square displacement approach. We use spectral decomposition of the short-time ionic displacement covariance to learn a set of diffusion eigenmodes that encode the correlation structure and form a basis for analyzing the ionic trajectories. This allows systematic reduction of the uncertainty and accelerate computations of ionic conductivity in systems with a steady-state correlation structure. We provide mathematical and numerical proofs of the method's robustness and demonstrate it on realistic electrolyte materials.
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| http://dx.doi.org/10.1103/PhysRevLett.127.025901 | DOI Listing |
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