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We describe in detail a mathematical framework in which statistical ensembles of hybrid classical-quantum systems can be properly described. We show how a maximum entropy principle can be applied to derive the microcanonical ensemble of…
We review here the microcanonical and canonical ensembles constructed on an underlying generalized quantum dynamics and the algebraic properties of the conserved quantities. We discuss the structure imposed on the microcanonical entropy by…
In this article, using a known method, a computation is performed of the derivatives of the microcanonical entropy, with respect to the energy up to the 4-th order, using a Laplace transform technique, and adapted it to the case where the…
We propose a method for the numerical computation of microcanonical expectation values--i.e. averages over energy eigenstates with the same eigenvalue-without any prior knowledge about the spectrum of the Hamiltonian. This is accomplished…
The phenomenon of partial equivalence of statistical ensembles is illustrated by discussing two examples, the mean-field XY and the mean-field spherical model. The configurational parts of these systems exhibit partial equivalence of the…
The microcanonical entropy $S=\ln[W(E)]$ is the {\em geometrical measure} of the microscopic redundancy or ignorance about the N-body system. {\em Even for astronomical large systems} is the microcanonical entropy everywhere {\em single…
Computer simulations have been employed in recent years to evaluate the configurational entropy changes in model glass-forming liquids. We consider two methods, both of which involve the calculation of the `intra-basin' entropy as a means…
Equilibrium free energy differences are given by exponential averages of nonequilibrium work values; such averages, however, often converge poorly, as they are dominated by rare realizations. I show that there is a simple and intuitively…
Molecular or condensed matter systems are often well approximated by hybrid quantum-classical models: the electrons retain their quantum character, whereas the ions are considered to be classical particles. We discuss various alternative…
We present simple and practical strategies to reduce the variance of Monte Carlo estimators. Our focus is on variational Monte Carlo calculations of atomic forces and pressure in electronic systems, although we show that the underlying…
We introduce a systematic classification method for the analogs of phase transitions in finite systems. This completely general analysis, which is applicable to any physical system and extends towards the thermodynamic limit, is based on…
The anisotropic quantum Heisenberg model with Curie-Weiss-type interactions is studied analytically in several variants of the microcanonical ensemble. (Non)equivalence of microcanonical and canonical ensembles is investigated by studying…
State-of-the-art simulations of high-energy nuclear collisions rely on hybrid setups, involving in particular a pre-equilibrium stage to let the system evolve from a far-from-equilibrium initial condition towards a near-equilibrated state…
We present general and rigorous results showing that the microcanonical and canonical ensembles are equivalent at all three levels of description considered in statistical mechanics - namely, thermodynamics, equilibrium macrostates, and…
Microcanonical analysis is a powerful method for studying phase transitions of finite-size systems. This method has been used so far only for studying phase transitions of equilibrium systems, which can be described by microcanonical…
A newly developed method for systematically improving the convergence of path integrals for transition amplitudes, introduced in Phys. Rev. Lett. 94 (2005) 180403, Phys. Rev. B 72 (2005) 064302, Phys. Lett. A 344 (2005) 84, and expectation…
We discuss Monte Carlo dynamics based on <N(sigma, Delta E)>_E, the (microcanonical) average number of potential moves which increase the energy by Delta E in a single spin flip. The microcanonical average can be sampled using Monte Carlo…
The equivalence of thermodynamic results in the canonical and the microcanonical ensembles has been questioned in some calculations for spin models with long-range interactions. We show that these claims of inequivalence are related to an…
Recent improvements in the method of estimating Renyi entropies from measurements of coincidences between the events observed in high energy collisions are reviewed. A new, more precise, formulation of the method is presented and its…
The microcanonical properties of a two dimensional system of N classical particles interacting via a smoothed Newtonian potential as a function of the total energy E and the total angular momentum L are discussed. In order to estimate…