Boundary conditions and the residual entropy of ice systems
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In this work we address the classical statistical mechanical problem of calculating the residual entropy of ice models. The numerical work found in the literature is usually based on extrapolating to infinite-size results obtained for finite-size systems with periodic boundary conditions. In this work we investigate how boundary conditions affect the calculation of the residual entropy for square, cubic, and hexagonal lattices using periodic, antiperiodic, and open boundary conditions. We show that periodic boundary conditions lead to noticeable oscillations in the entropy as a function of lattice size, and we calculate in open finite systems the contribution to the entropy from the open boundary. For our calculations we introduce a variation on multicanonical simulation methods that directly calculate the number of states in the ground state without the need of a Hamiltonian.
Ferreyra , M V & Grigera , S A 2018 , ' Boundary conditions and the residual entropy of ice systems ' , Physical Review. E, Statistical, nonlinear, and soft matter physics , vol. 98 , no. 4 , 042146 . https://doi.org/10.1103/PhysRevE.98.042146
Physical Review. E, Statistical, nonlinear, and soft matter physics
© 2018, American Physical Society. This work has been made available online in accordance with the publisher's policies. This is the final published version of the work, which was originally published at https://doi.org/10.1103/PhysRevE.98.042146
DescriptionWe would like to acknowledge financial support from CONICET (Argentina) and from ANPCYT (Argentina) via Grant No. PICT-2013-2004.
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