Journal
PHYSICAL REVIEW LETTERS
Volume 122, Issue 25, Pages -Publisher
AMER PHYSICAL SOC
DOI: 10.1103/PhysRevLett.122.255901
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Funding
- European Union through the MAX Centre of Excellence [676598, 824143]
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The thermal conductivity of classical multicomponent fluids is seemingly affected by the intrinsic arbitrariness in the definition of the atomic energies, and it is ill conditioned numerically, when evaluated from the Green-Kubo theory of linear response. To cope with these two problems, we introduce two new concepts: a convective invariance principle for transport coefficients, in the first case, and multivariate cepstral analysis, in the second. A combination of these two concepts allows one to substantially reduce the noise affecting the estimate of the thermal conductivity from equilibrium molecular dynamics, even for one-component systems.
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