Related papers: Multicanonical entropy like-solution of statistica…
We test the effectiveness of the multicanonical algorithm for the tertiary structure prediction of peptides and proteins. As a simple example we study Met-enkephalin. The lowest-energy conformation obtained agrees with that determined by…
We propose a variational quantum algorithm for estimating microcanonical expectation values in models obeying the eigenstate thermalization hypothesis. Using a relaxed criterion for convergence of the variational optimization loop, the…
In this work we extend the applicability of the microcanonical ensemble simulation method, originally proposed to study the Ising model (A. H\"uller and M. Pleimling, Int. Journal of Modern Physics C, 13, 947 (2002),…
Monte Carlo simulations have boosted the numerical study of several different physical systems and in particular, the canonical ensemble has been especially useful because of the existence of easy and efficient relaxation algorithms…
Equilibrium canonical distribution in statistical mechanics assumes weak system-bath coupling (SBC). In real physical situations this assumption can be invalid and equilibrium quantum statistics of the system may be non-canonical. By…
Canonical ensembles consisting of $M$-unit $Hubbard$ $dimers$ have been studies within the nonextensive statistics (NES). The temperature dependences of the energy, entropy, specific heat and susceptibility have been calculated for the…
For more than 100 years, one of the central concepts in statistical mechanics has been the microcanonical ensemble, which provides a way of calculating the thermodynamic entropy for a specified energy. A controversy has recently emerged…
The microcanonical ensemble has long been a starting point for the development of thermodynamics from statistical mechanics. However, this approach presents two problems. First, it predicts that the entropy is only defined on a discrete set…
We propose the use of microcanonical analyses for numerical studies of peptide aggregation transitions. Performing multicanonical Monte Carlo simulations of a simple hydrophobic-polar continuum model for interacting heteropolymers of finite…
We show how to generalise the zero temperature Lanczos method for calculating dynamical correlation functions to finite temperatures. The key is the microcanonical ensemble, which allows us to replace the involved canonical ensemble with a…
The microcanonical entropy s(e,m) as a function of the energy e and the magnetization m is computed analytically for the anisotropic quantum Heisenberg model with Curie-Weiss-type interactions. The result shows a number of interesting…
The linear response to temperature changes is derived for systems with overdamped stochastic dynamics. Holding both in transient and steady state conditions, the results allow to compute nonequilibrium thermal susceptibilities from…
It has been suggested recently that the microcanonical entropy of a system may be accurately reproduced by including a logarithmic correction to the canonical entropy. In this paper we test this claim both analytically and numerically by…
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…
Ensuring a satisfactory statistical convergence of anharmonic thermodynamic properties requires sampling of many atomic configurations, however the methods to obtain those necessarily produce correlated samples, thereby reducing the…
Microcanonical Thermodynamics allows the application of Statistical Mechanics on one hand to closed finite and even small systems and on the other to the largest,self-gravitating ones. However, one has to reconsider the fundamental…
Semiclassical instanton theory is a form of quantum transition-state theory which can be applied to computing thermal reaction rates for complex molecular systems including quantum tunneling effects. There have been a number of attempts to…
It is shown that one can obtain quantitatively accurate values for the superconducting critical temperature within a Hamiltonian framework. This is possible if one uses a renormalized Hamiltonian that contains an attractive…
We consider the micro-canonical ensemble of a classical Hamiltonian dynamical system, the Hamiltonian being parameter dependent and in the possible presence of other first integrals. We describe a thermodynamic formalism in which a 1st law…
In the realm of statistical mechanics, it has been established that there is no distinction between the micro-canonical and canonical ensembles in the thermodynamic limit. However, this paradigm may alter when addressing statistical…