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University of Cambridge > Talks.cam > Electronic Structure Discussion Group > Car and Parrinello meet Green and Kubo: simulating atomic heat transport from equilibrium ab initio molecular dynamics

## Car and Parrinello meet Green and Kubo: simulating atomic heat transport from equilibrium ab initio molecular dynamicsAdd to your list(s) Download to your calendar using vCal - Prof. Stefano Baroni (Scuola Internazionale Superiore di Studi Avanzati)
- Thursday 23 February 2017, 11:30-12:30
- TCM Seminar Room, Cavendish Laboratory.
If you have a question about this talk, please contact Joseph Nelson. Modern simulation methods based on electronic-structure theory have long been deemed unfit to compute heat transport coefficients within the Green-Kubo formalism. This is so because the quantum-mechanical energy density from which the heat flux is derived is inherently ill defined, thus allegedly hampering the use of the
Green-Kubo formula. While this objection would actually apply to classical systems as well, I will demonstrate that the thermal conductivity is indeed independent of the specific microscopic expression for the energy density and current from which it is derived. This independence results from a kind of This talk is part of the Electronic Structure Discussion Group series. ## This talk is included in these lists:- All Cavendish Laboratory Seminars
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