Instruct: Identify the main and secondary category of Arxiv papers based on the titles and abstracts
Query: BOPfox program for tight-binding and analytic bond-order potential
  calculations   Bond-order potentials (BOPs) provide a local and physically transparent
description of the interatomic interaction. Here we describe the efficient
implementation of analytic BOPs in the BOPfox program and library. We discuss
the integration of the underlying non-magnetic, collinear-magnetic and
noncollinear-magnetic tight-binding models that are evaluated by the analytic
BOPs. We summarize the flow of an analytic BOP calculation including the
determination of self-returning paths for computing the moments, the
self-consistency cycle, the estimation of the band-width from the recursion
coefficients, and the termination of the BOP expansion. We discuss the
implementation of the calculations of forces, stresses and magnetic torques
with analytic BOPs. We show the scaling of analytic BOP calculations with the
number of atoms and moments, present options for speeding up the calculations
and outline different concepts of parallelisation. In the appendix we compile
the implemented equations of the analytic BOP methodology and comments on the
implementation. This description should be relevant for other implementations
and further developments of analytic bond-order potentials.

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The categories of this paper are: mtrl-th
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The categories of this paper are: nlin
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The categories of this paper are: q-fin
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The categories of this paper are: plasm-ph
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The categories of this paper are: comp-gas
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The categories of this paper are: q-bio
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The categories of this paper are: math-ph
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The categories of this paper are: hep-ph
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The categories of this paper are: gr-qc
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The categories of this paper are: solv-int
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The categories of this paper are: nucl-ex
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The categories of this paper are: dg-ga
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The categories of this paper are: nucl-th
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The categories of this paper are: eess
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The categories of this paper are: quant-ph
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The categories of this paper are: stat