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- W2118209431 abstract "Quantum simulation methods based on density-functional theory are currently deemed to be unfit to cope with atomic thermal transport in materials within the Green-Kubo formalism. In contrast with this belief, we derive an expression for the adiabatic energy flux from density-functional theory, that permits the ab initio simulation of atomic thermal transport using equilibrium molecular dy- namics. The resulting thermal conductivity is shown to be unaffected by the inherent ill-definedness of quantum mechanical energy densities and currents. Our new methodology is demonstrated by comparing results from ab-initio and classical molecular-dynamics simulations of a model liquid- Argon system, for which accurate inter-atomic potentials are derived by the force-matching method, and finally applied to compute the thermal conductivity of heavy water at ambient conditions." @default.
- W2118209431 created "2016-06-24" @default.
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- W2118209431 date "2015-03-13" @default.
- W2118209431 modified "2023-09-27" @default.
- W2118209431 title "Microscopic theory and ab initio simulation of atomic heat transport" @default.
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- W2118209431 hasPublicationYear "2015" @default.
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