Instruct: Identify the main and secondary category of Arxiv papers based on the titles and abstracts
Query: QEHeat: An open-source energy flux calculator for the computation of
  heat-transport coefficients from first principles   We give a detailed presentation of the theory and numerical implementation of
an expression for the adiabatic energy flux in extended systems, derived from
density-functional theory. This expression can be used to estimate the heat
conductivity from equilibrium ab initio molecular dynamics, using the
Green-Kubo linear response theory of transport coefficients. Our expression is
implemented in an open-source component of the QE suite of computer codes for
quantum mechanical materials modelling, which is being made publicly available.

23
The categories of this paper are: solv-int
8
The categories of this paper are: hep-ex
36
The categories of this paper are: cmp-lg
16
The categories of this paper are: stat
27
The categories of this paper are: comp-gas
31
The categories of this paper are: ao-sci
22
The categories of this paper are: chao-dyn
34
The categories of this paper are: chem-ph
24
The categories of this paper are: dg-ga
12
The categories of this paper are: nucl-th
0
The categories of this paper are: hep-ph
19
The categories of this paper are: eess
25
The categories of this paper are: patt-sol
9
The categories of this paper are: nlin
18
The categories of this paper are: econ
33
The categories of this paper are: plasm-ph