It is common knowledge that the microcanonical, canonical, and grand-canonical ensembles are equivalent in thermodynamically large systems. Here, we study finite-size effects in the latter two ensembles. We show that contrary to naive expectations, finite-size errors are exponentially small in grand canonical ensemble calculations of translationally invariant systems in unordered phases at finite temperature. Open boundary conditions and canonical ensemble calculations suffer from finite-size errors that are only polynomially small in the system size. We further show that finite-size effects are generally smallest in numerical linked cluster expansions. Our conclusions are supported by analytical and numerical analyses of classical and quantum systems.
We introduce a quantum Monte Carlo method at finite temperature for interacting fermionic models in the canonical ensemble, where the conservation of the particle number is enforced. Although general thermodynamic arguments ensure the equivalence of the canonical and the grand-canonical ensembles in the thermodynamic limit, their approach to the infinite-volume limit is distinctively different. Observables computed in the canonical ensemble generically display a finite-size correction proportional to the inverse volume, whereas in the grand-canonical ensemble the approach is exponential in the ratio of the linear size over the correlation length. We verify these predictions by quantum Monte Carlo simulations of the Hubbard model in one and two dimensions in the grand-canonical and the canonical ensemble. We prove an exact formula for the finite-size part of the free energy density, energy density and other observables in the canonical ensemble and relate this correction to a susceptibility computed in the corresponding grand-canonical ensemble. This result is confirmed by an exact computation of the one-dimensional classical Ising model in the canonical ensemble, which for classical models corresponds to the so-called fixed-magnetization ensemble. Our method is useful for simulating finite systems which are not coupled to a particle bath, such as in nuclear or cold atom physics.
We study the Bose-Einstein condensation phase transition in a weakly interacting gas through a perturbative analysis of finite systems. In both the grand canonical and the canonical ensembles, perturbation theory suffers from infrared divergences and cannot directly determine the transition temperature in the thermodynamic limit. However, in conjunction with finite-size scaling, perturbation theory provides a powerful calculation tool. Here we use this combination of perturbation theory and scaling to estimate a shift in the transition temperature in the canonical ensemble consistent with grand canonical calculations.
We face the problem of phase transitions in diluted systems both from theoretical and numerical sides. We study the effects of quenched site-dilution in classical models (Heisenberg, Ising and Potts) in 2, 3, and 4 dimensions both by using the Renormalization Group and numerical simulations in the canonical and microcanonical ensembles. We propose and check a new formulation of the Finite Size Scaling ansatz (FSS) inside the microcanonical ensemble. We use microcanonical simulations to obtain a clear fist-order behavior for the diluted Potts model in 3D, estimating the tricritical dilution. We perform large-scale simulations of the 3D diluted Heisenberg model, checking its self-averaging properties. Finally we study the 4D diluted Ising model obtaining from the FSS of the specific heat a clear differentiation between the existing conflicting theories. We also compiled a large number of appendix that we expect to be used as future reference.
We investigate how the temperature calculated from the microcanonical entropy compares with the canonical temperature for finite isolated quantum systems. We concentrate on systems with sizes that make them accessible to numerical exact diagonalization. We thus characterize the deviations from ensemble equivalence at finite sizes. We describe multiple ways to compute the microcanonical entropy and present numerical results for the entropy and temperature computed in these various ways. We show that using an energy window whose width has a particular energy dependence results in a temperature with minimal deviations from the canonical temperature.
The random transverse-field Ising chain is the simplest disordered model presenting a quantum phase transition at
T=0. We compare analytically its finite-size scaling properties in two different ensembles for the disorder: (i) the canonical ensemble, where the disorder variables are independent and (ii) the microcanonical ensemble, where there exists a global constraint on the disorder variables. The observables under study are the surface magnetization, the correlation of the two surface magnetizations, the gap and the end-to-end spin-spin correlation
C(L) for a chain of length L. At criticality, each observable decays typically as ${e}^{\ensuremath{-}w\sqrt{L}}$ in both ensembles, but the probability distributions of the rescaled variable w are different in the two ensembles, in particular, in their asymptotic behaviors. As a consequence, the dependence on L of averaged observables differs in the two ensembles. For instance, the correlation
C(L) decays algebraically as
1/L in the canonical ensemble, but subexponentially as ${e}^{\ensuremath{-}{\mathrm{cL}}^{1/3}}$ in the microcanonical ensemble. Off criticality, probability distributions of rescaled variables are governed by the critical exponent $\ensuremath{\nu}=2$ in both ensembles, but the following observables are governed by the exponent $\stackrel{\ifmmode \tilde{}\else \~{}\fi{}}{\ensuremath{\nu}}=1$ in the microcanonical ensemble, instead of the exponent $\ensuremath{\nu}=2$ in the canonical ensemble: (a) In the disordered phase, the averaged surface magnetization, the averaged correlation of the two surface magnetizations and the averaged end-to-end spin-spin correlation; (b) in the ordered phase, the averaged gap. In conclusion, the measure of the rare events that dominate various averaged observables can be very sensitive to the microcanonical constraint.