ICTP Seminar Series in Condensed Matter and Statistical Physics: What I Cannot Compute I Do Not Understand: Fathoming Heat Transport from the Struggle to Simulate It"
Starts 30 Mar 2017 11:30
Ends 30 Mar 2017 12:30
Central European Time
The computation of atomic (i.e. non electronic) heat-transport coefficients from the Green-Kubo theory of linear-response is currently hampered by two misconceptions. First, the linear-response theory of heat transport has long been deemed incompatible with modern simulation techniques based on electronic-structure theory, because the quantum mechanical heat flux that enters the Green-Kubo formula is inherently ill defined. Second, it is commonly thought that the application of this theory would require very long molecular-dynamics simulations, much longer in fact than the typical heat-flux auto-correlation times one is required to evaluate. In this talk I will described the efforts done at SISSA over the past few years to overcome this state of affairs, which resulted in a methodology allowing us to compute heat transport coefficients from equilibrium ab-initio molecular dynamics, no less than in a deeper understanding of the theory of hydrodynamic fluctuations and their numerical analysis through the statistical theory of stationary time series.
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