Instruct: Identify the main and secondary category of Arxiv papers based on the titles and abstracts
Query: Overcoming Distrust in Solid State Simulations: Adding Error Bars to
  Computational Data   Simulation techniques are providing with each passing day a deeper insight
into the structure and properties of materials. Two main obstacles appear for
the cooperation of simulation and experiment: on the one hand, the frequent
lack of a degree of uncertainty associated with calculated data. On the other,
the concomitant underlying feeling that calculation parameters can be tuned
with the explicit aim of matching the experimental results, even at the expense
of the quality of the simulation. Without the definition of an error bar for
estimating the precision of the calculation, direct comparison of calculated
and experimental data can lack physical significance. In this contribution, we
employ the well known delocalization error of DFT and HF to develop a simple
and robust procedure to quickly estimate an error bar for calculated quantities
in the field of solid state chemistry. First, we validate our model on one of
the simplest properties of a solid, the geometry of its unit cell, which can be
determined experimentally with high accuracy. In this case, our computational
window is too large to provide a useful error bar. However, it provides
computational material scientists with a pointer on how much a given system is
affected by the method of choice, i.e. how much it is sensible to parameter
tuning and how much care should be taken in doing it. Then, we move to another
quantity which has a greater experimental uncertainty, namely transition
pressure, and show that our approach can lead to error bars comparable to
experiment. Hence, both experiment and theory can be compared on an even basis
taking into account the uncertainty introduced by the scientist, both in the
measuring conditions and the tuning of computational parameters.

9
The categories of this paper are: nlin
34
The categories of this paper are: chem-ph
23
The categories of this paper are: solv-int
14
The categories of this paper are: math-ph
30
The categories of this paper are: q-alg
2
The categories of this paper are: math
13
The categories of this paper are: quant-ph
25
The categories of this paper are: patt-sol
11
The categories of this paper are: hep-lat
19
The categories of this paper are: eess
3
The categories of this paper are: physics
22
The categories of this paper are: chao-dyn
37
The categories of this paper are: supr-con
5
The categories of this paper are: gr-qc
1
The categories of this paper are: cs
31
The categories of this paper are: ao-sci