Instruct: Identify the main and secondary category of Arxiv papers based on the titles and abstracts
Query: First principles reactive simulation for equation of state prediction   The high cost of density functional theory has hitherto limited the ab initio
prediction of equation of state (EOS). In this article, we employ a combination
of large scale computing, advanced simulation techniques, and smart data
science strategies to provide an unprecedented, ab initio performance analysis
of the high explosive pentaerythritol tetranitrate (PETN). Comparison to both
experiment and thermochemical predictions reveals important quantitative
limitations of DFT for EOS prediction, and thus the assessment of high
explosives. In particular, we find DFT predicts the energy of PETN detonation
products to be systematically too high relative to the unreacted neat
crystalline material, resulting in an underprediction of the detonation
velocity, pressure, and temperature at the Chapman-Jouguet (CJ) state. The
energetic bias can be partially accounted for by high-level electronic
structure calculations of the product molecules. We also demonstrate a modeling
strategy for mapping chemical composition across a wide parameter space with
limited numerical data, the results of which suggest additional molecular
species to consider in thermochemical modeling.

11
The categories of this paper are: hep-lat
1
The categories of this paper are: cs
28
The categories of this paper are: alg-geom
29
The categories of this paper are: funct-an
6
The categories of this paper are: astro-ph
13
The categories of this paper are: quant-ph
35
The categories of this paper are: mtrl-th
30
The categories of this paper are: q-alg
21
The categories of this paper are: adap-org
14
The categories of this paper are: math-ph
27
The categories of this paper are: comp-gas
18
The categories of this paper are: econ
33
The categories of this paper are: plasm-ph
8
The categories of this paper are: hep-ex
17
The categories of this paper are: q-fin
20
The categories of this paper are: acc-phys