Bulletin of the American Physical Society
APS March Meeting 2018
Monday–Friday, March 5–9, 2018; Los Angeles, California
Session B38: Advances in Computational Statistical Mechanics and their Applications: Part 2
11:15 AM–2:15 PM,
Monday, March 5, 2018
LACC Room: 501A
Sponsoring Units: DCOMP DCMP GSNP
Chair: Ying Wai Li, Oak Ridge National Lab
Abstract: B38.00012 : Heat Conductivity in Amorphous Solids from Equilibrium ab initio Molecular Dynamics
1:51 PM–2:03 PM
(THEOS and MARVEL, École Polytechnique Fédérale de Lausanne)
Until very recently, the Green-Kubo (GK) theory of linear response was not deemed compatible with quantum simulation techniques based on density functional theory because the concepts of energy density and current are not well defined at the atomic scale, and because the study of transport coefficients using the GK theory is known to require so long molecular dynamics simulations as to make ab initio techniques unaffordable. Recently, the first of these hurdles was overcome thanks to a paradigm shift based on the concept of gauge invariance of transport coefficients, [1, 2] while the latter was crossed using a novel data analysis technique based on the so-called cepstral analysis of stationary time series. 
In this talk we present the first combined application of these theoretical and methodological advances to the quantum simulation of heat transport in amorphous solids using equilibrium ab initio molecular dynamics, with focus on silica glasses.
 A. Marcolongo, P. Umari, and S. Baroni, Nat. Phys. 12, 80 (2016).
 L. Ercole, A. Marcolongo, and S. Baroni, J. Low Temp. Phys. 185, 79 (2016).
 L. Ercole, A. Marcolongo, and S. Baroni, arXiv:1706.01381.
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