Instruct: Identify the main and secondary category of Arxiv papers based on the titles and abstracts
Query: Predicting the lattice thermal conductivity of solids by solving the
  Boltzmann transport equation: AFLOW - AAPL an automated, accurate and
  effcient framework   One of the most accurate approaches for calculating lattice thermal
conductivity, $\kappa_l$, is solving the Boltzmann transport equation starting
from third-order anharmonic force constants. In addition to the underlying
approximations of ab-initio parameterization, two main challenges are
associated with this path. High computational costs and lack of automation in
the frameworks using this methodology affect the discovery rate of novel
materials with ad-hoc properties. Here, we present the
Automatic-Anharmonic-Phonon-Library, AAPL. It efficiently computes interatomic
force constants by making effective use of crystal symmetry analysis, it solves
the Boltzmann transport equation to obtain $\kappa_l$, and allows a fully
integrated operation with minimum user intervention, a rational addition to the
current high-throughput accelerated materials development framework AFLOW. We
show an "experiment versus theory" study of the approach, we compare accuracy
and speed with respect to other available packages, and for materials
characterized by strong electron localization and correlation, we demonstrate
that it is possible to improve accuracy without increasing computational
requirements by combining AAPL with the pseudo-hybrid functional ACBN0.

34
The categories of this paper are: chem-ph
15
The categories of this paper are: nucl-ex
33
The categories of this paper are: plasm-ph
23
The categories of this paper are: solv-int
12
The categories of this paper are: nucl-th
31
The categories of this paper are: ao-sci
30
The categories of this paper are: q-alg
6
The categories of this paper are: astro-ph
19
The categories of this paper are: eess
25
The categories of this paper are: patt-sol
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The categories of this paper are: comp-gas
0
The categories of this paper are: hep-ph
2
The categories of this paper are: math
32
The categories of this paper are: atom-ph
35
The categories of this paper are: mtrl-th
11
The categories of this paper are: hep-lat