Uncertainty quantification in first-principles predictions of phonon properties and lattice thermal conductivity
Holden L. Parks,
Hyun-Young Kim,
Venkatasubramanian Viswanathan
et al.
Abstract:We present a framework for quantifying the uncertainty that results from the choice of exchangecorrelation (XC) functional in predictions of phonon properties and thermal conductivity that use density functional theory (DFT) to calculate the atomic force constants. The energy ensemble capabilities of the BEEF-vdW XC functional are first applied to determine an ensemble of interatomic force constants, which are then used as inputs to lattice dynamics calculations and a solution of the Boltzmann transport equati… Show more
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