COOKIES: By using this website you agree that we can place Google Analytics Cookies on your device for performance monitoring. |

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
- All Talks (aka the CURE list)
- CamBridgeSens
- Cambridge talks
- Centre for Health Leadership and Enterprise
- Combined TCM Seminars and TCM blackboard seminar listing
- Electronic Structure Discussion Group
- Featured lists
- Lennard-Jones Centre
- Life Science Interface Seminars
- ME Seminar
- Neurons, Fake News, DNA and your iPhone: The Mathematics of Information
- PMRFPS's
- School of Physical Sciences
- TCM Seminar Room, Cavendish Laboratory
- Thin Film Magnetic Talks
- Trust & Technology Initiative - interesting events
Note that ex-directory lists are not shown. |
## Other listsIrregular seminars in TCM Rede Lectures Tagliaferri Lecture## Other talksEthics for the working mathematician, seminar 9 CANCELLED Enhanced Decision Making in Drug Discovery Summer Cactus & Succulent Show Planck Stars: theory andÂ observations Michael Alexander Gage and the mapping of Liverpool, 1828â€“1836 Laser Printed Organic Electronics, Metal-Organic Framework - Polymer Nanofiber Composites for Gas Separation |