Instruct: Identify the main and secondary category of Arxiv papers based on the titles and abstracts
Query: Waste-recycling Monte Carlo with optimal estimates: application to free
  energy calculations in alloys   The estimator proposed recently by Delmas and Jourdain for waste-recycling
Monte Carlo achieves variance reduction optimally with respect to a control
variate that is evaluated directly using the simulation data. Here, the
performance of this estimator is assessed numerically for free energy
calculations in generic binary alloys and compared to those of other estimators
taken from the literature. A systematic investigation with varying simulation
parameters of a simplified system, the anti-ferromagnetic Ising model, is first
carried out in the transmutation ensemble using path-sampling. We observe
numerically that (i) the variance of the Delmas-Jourdain estimator is indeed
reduced compared to that of other estimators; and that (ii) the resulting
reduction is close to the maximal possible one, despite the inaccuracy in the
estimated control variate. More extensive path-sampling simulations involving a
FeCr alloy system described by a many-body potential additionally show that
(iii) gradual transmutations accommodate the atomic frustrations, thus
alleviating the numerical ergodicity issue present in numerous alloy systems
and eventually enabling the determination of phase coexistence conditions.

25
The categories of this paper are: patt-sol
5
The categories of this paper are: gr-qc
0
The categories of this paper are: hep-ph
36
The categories of this paper are: cmp-lg
32
The categories of this paper are: atom-ph
29
The categories of this paper are: funct-an
37
The categories of this paper are: supr-con
26
The categories of this paper are: bayes-an
21
The categories of this paper are: adap-org
35
The categories of this paper are: mtrl-th
30
The categories of this paper are: q-alg
11
The categories of this paper are: hep-lat
23
The categories of this paper are: solv-int
20
The categories of this paper are: acc-phys
33
The categories of this paper are: plasm-ph
8
The categories of this paper are: hep-ex