Journal
PHYSICAL REVIEW LETTERS
Volume 127, Issue 2, Pages -Publisher
AMER PHYSICAL SOC
DOI: 10.1103/PhysRevLett.127.025901
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Funding
- U.S. Department of Defense MURI [N00014-20-1-2418]
- U.S. Department of Energy (DOE) Office of Basic Energy Sciences [DE-SC0020128]
- Robert Bosch LLC
- U.S. Department of Energy (DOE) [DE-SC0020128] Funding Source: U.S. Department of Energy (DOE)
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The method uses spectral decomposition of short-time ionic displacement covariance to accelerate computations of ionic conductivity and reduce uncertainty. It demonstrates robustness through mathematical and numerical proofs, and is applied to realistic electrolyte materials.
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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