CMSP Seminar Series @ICTP Stasi Room: S.BARONI Thursday 30 March at 11:30 a.m.

[Condensed Matter Section]

ICTP Seminar Series in Condensed Matter and Statistical Physics
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Thursday 30 March at 11:30 a.m.

Luigi Stasi Seminar Room, first floor, ICTP Leonardo building
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Speaker:
Stefano BARONI (SISSA & DEMOCRITOS National Simulation Center, Trieste)

Title:
What I Cannot Compute I Do Not Understand: Fathoming Heat Transport
from the Struggle to Simulate It

Abstract:

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.