Instruct: Identify the main and secondary category of Arxiv papers based on the titles and abstracts
Query: Reliable First-Principles Alloy Thermodynamics via Truncated Cluster
  Expansions   In alloys cluster expansions (CE) are increasingly used to combine
first-principles electronic-structure and Monte Carlo methods to predict
thermodynamic properties. As a basis-set expansion in terms of lattice
geometrical clusters and effective cluster interactions, the CE is exact if
infinite, but is tractable only if truncated. Yet until now a truncation
procedure was not well-defined and did not guarantee a reliable truncated CE.
We present an optimal truncation procedure for CE basis sets that provides
reliable thermodynamics. We then exemplify its importance in Ni$_3$V, where the
CE has failed unpredictably, and now show agreement to a range of measured
values, predict new low-energy structures, and explain the cause of previous
failures.

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The categories of this paper are: stat
28
The categories of this paper are: alg-geom
11
The categories of this paper are: hep-lat
33
The categories of this paper are: plasm-ph
30
The categories of this paper are: q-alg
0
The categories of this paper are: hep-ph
9
The categories of this paper are: nlin
17
The categories of this paper are: q-fin
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The categories of this paper are: quant-ph
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The categories of this paper are: adap-org
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The categories of this paper are: hep-th
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The categories of this paper are: hep-ex
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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: bayes-an
35
The categories of this paper are: mtrl-th