Related papers: Broad Histogram: An Overview
Descriptions of molecular systems usually refer to two distinct theoretical frameworks. On the one hand the quantum pure state, i.e. the wavefunction, of an isolated system which is determined to calculate molecular properties and to…
It is generally believed that, in the thermodynamic limit, the microcanonical description as a function of energy coincides with the canonical description as a function of temperature. However, various examples of systems for which the…
In the general case of a many-body Hamiltonian system, described by an autonomous Hamiltonian $H$, and with $K\geq 0$ independent conserved quantities, we derive the microcanonical thermodynamics. By a simple approach, based on the…
We present a temperature-independent Monte Carlo method for the determination of the density of states of lattice proteins that combines the fast ground-state search strategy of the nPERM chain growth and multicanonical reweighting for…
A thermal spectrum is often taken as a signature that the emitted probe has reached detailed balance with the surrounding medium. We show that this interpretation is not generally valid by studying how the microscopic emission kernel…
Conventional thermo-statistics address infinite homogeneous systems within the canonical ensemble. (Only in this case this is equivalent to the fundamental microcanonical ensemble.) However, some 170 years ago the original motivation of…
The ergodic hypothesis asserts that a classical mechanical system will in time visit every available configuration in phase space. Thus, for an ergodic system, an ensemble average of a thermodynamic quantity can equally well be calculated…
In genuine nonequilibrium systems that undergo continuous driving, the thermodynamic forces are nonconservative, meaning they cannot be described by any free energy potential. Nonetheless, we show that the dynamics of such systems are…
Completely open systems can exchange heat, work, and matter with the environment. While energy, volume, and number of particles fluctuate under completely open conditions, the equilibrium states of the system, if they exist, can be…
Dissipation and decoherence of quantum systems in thermal environments is important to various spectroscopies. It is generally believed that dissipation can broaden the line shape of spectroscopies, and thus stronger system-bath interaction…
We present a new dynamical approach for measuring the temperature of a Hamiltonian dynamical system in the micro canonical ensemble of thermodynamics. We show that under the hypothesis of ergodicity the temperature can be computed as a…
We consider decay of an initial density or current perturbation at finite temperature $T$ near a quantum critical point with emergent Lorentz invariance. We argue that decay of perturbations with wavenumbers $k \gg T$ (in natural units) is…
An analytical method to compute thermodynamic properties of a given Hamiltonian system is proposed. This method combines ideas of both dynamical systems and ensemble approaches to thermodynamics, providing de facto a possible alternative to…
The energy of a graph is defined as the sum the absolute values of the eigenvalues of its adjacency matrix. A threshold graph G on n vertices is coded by a binary sequence of length n. In this paper we answer a question posed by Jacobs et…
We propose a method for efficient simulations in extended ensembles, useful, e.g., for the study of problems with complex energy landscapes and for free energy calculations. The main difficulty in such simulations is the estimation of the a…
A microcanonical treatment of Hagedorn systems, i.e. finite mass hadronic resonances with an exponential mass spectrum controlled by the Hagedorn temperature $T_H$, is performed. We show that, in the absence of any restrictions, a Hagedorn…
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…
We discuss certain basic features of the equation-free (EF) approach to modeling and computation for complex/multiscale systems. We focus on links between the equation-free approach and tools from systems and control theory (design of…
We propose a way of extending the Broad Histogram Monte Carlo method (BHMC) to systems with continuous degrees of freedom, and we apply these ideas to investigate the three-dimensional XY-model. Our method gives results in excellent…
We present a differentiable formalism for learning free energies that is capable of capturing arbitrarily complex model dependencies on coarse-grained coordinates and finite-temperature response to variation of general system parameters.…