Related papers: Sampling the density of states
In this paper, we consider mathematical modeling and numerical simulation of non-isothermal compressible multi-component diffuse-interface two-phase flows with realistic equations of state. A general model with general reference velocity is…
We establish a procedure to find the extremal density matrices for any finite Hamiltonian of a qudit system. These extremal density matrices provide an approximate description of the energy spectra of the Hamiltonian. In the case of…
The formally exact framework of equilibrium Density Functional Theory (DFT) is capable of simultaneously and consistently describing thermodynamic and structural properties of interacting many-body systems in arbitrary external potentials.…
For classical discrete systems under constant composition typically refferred to substitutional alloys, we propose calculation method of Helmholtz free energy based on a set of special microscopic states. The advantage of the method is that…
The density of states (DOS) is a spectral property of crystalline materials, which provides fundamental insights into various characteristics of the materials. While previous works mainly focus on obtaining high-quality representations of…
We develop a methodology for the calculation of surface free energies based on the probability distribution of a wandering interface. Using a simple extension of the NpT sampling, we allow the interface area to randomly probe the available…
We develop an ansatz for expressing the free energy of the two dimensional $q$-states Potts model for $q > 4$ near its first order phase transition point. We notice that for the moderate values of $ q \lesssim 15 $, the energy profile at…
The transmission coefficient for a one dimensional system is given in terms of Chebyshev polynomials using the tight-binding model. This result is applied to a system composed of two impurities located between $N$ sites of a host lattice.…
An exact analytical solution of generalized three-state double-chain Potts model with multi-spin interactions which are invariant under cyclic shift of all spin values is obtained. The partition function in a finite cyclically closed strip…
Wang-Landau sampling (WLS) of large systems requires dividing the energy range into "windows" and joining the results of simulations in each window. The resulting density of states (and associated thermodynamic functions) are shown to…
A method is presented for calculating binding energies and other properties of extended interacting systems using the projected density of transitions (PDoT) which is the probability distribution for transitions of different energies…
We model the thermodynamics of local structures within the hard sphere liquid at arbitrary volume fractions through the \textit{morphometric} calculation of $n$-body correlations. We calculate absolute free energies of local geometric…
We study dynamic behavior of Potts model with invisible states near the first-order phase transition temperature. We focus on melting process starting from the perfect ordered state. This model is regarded as a standard model to analyze…
We show there is a countable dense set of energies at which the integrated density of states of the 1D discrete Anderson-Bernoulli model can be given explicitly and does not depend on the disorder parameter, provided the latter is above an…
Density functional theory (DFT) is the de facto approach for predicting self-consistent-field electronic structures of ground-state configurations of complex atoms, molecules, and solids and providing their property data for materials…
The computation of the microcanonical density of states for a string gas in a finite volume needs a one by one count because of the discrete nature of the spectrum. We present a way to do it using geometrical arguments in phase space. We…
Although density functional theory provides reliable predictions for the static properties of simple fluids under confinement, a theory of comparative accuracy for the transport coefficients has yet to emerge. Nonetheless, there is evidence…
A Monte Carlo method to estimate the Joint Density of States g(E,M) of the Ising and Ising-like models is presented. The method is applied to the well-known 2D Ising model, and is shown to be accurate, efficient, and embarrassingly…
Using a central limit theorem for arrays of interacting quantum systems, we give analytical expressions for the density of states and the partition function at finite temperature of such a system, which are valid in the limit of infinite…
This work maps deep neural networks to classical Ising spin models, allowing them to be described using statistical thermodynamics. The density of states shows that structures emerge in the weights after they have been trained --…