Related papers: Complete high-precision entropic sampling
Monte Carlo sampling of any system may be analyzed in terms of an associated glass model -- a variant of the Random Energy Model -- with, whenever there is a sign problem, complex fields. This model has three types of phases (liquid, frozen…
A method for analytic continuation of imaginary-time correlation functions (here obtained in quantum Monte Carlo simulations) to real-frequency spectral functions is proposed. Stochastically sampling a spectrum parametrized by a large…
We introduce an algorithm to systematically improve the efficiency of parallel tempering Monte Carlo simulations by optimizing the simulated temperature set. Our approach is closely related to a recently introduced adaptive algorithm that…
We present a new approach to a classical problem in statistical physics: estimating the partition function and other thermodynamic quantities of the ferromagnetic Ising model. Markov chain Monte Carlo methods for this problem have been…
Integrated tempering sampling (ITS) method is an approach to enhance the sampling over a broad range of energies and temperatures in computer simulations. In this paper, a new version of integrated tempering sampling method is proposed. In…
In a typical finite temperature quantum Monte Carlo (QMC) simulation, estimators for simple static observables such as specific heat and magnetization are known. With a great deal of system-specific manual labor, one can sometimes also…
We investigated the critical behavior of the Ising model in a triangular lattice with ferro and anti-ferromagnetic interactions modulated by the Fibonacci sequence, by using finite-size numerical simulations. Specifically, we used a replica…
Characterizing the entropy of a system is a crucial, and often computationally costly, step in understanding its thermodynamics. It plays a key role in the study of phase transitions, pattern formation, protein folding and more. Current…
To efficiently evaluate system reliability based on Monte Carlo simulation, importance sampling is used widely. The optimal importance sampling density was derived in 1950s for the deterministic simulation model, which maps an input to an…
The critical temperature of a three-dimensional Ising model on a simple cubic lattice with different coupling strengths along all three spatial directions is calculated via the transfer matrix method and a finite size scaling for L x L oo…
We present a machine learning approach to calculating electronic specific heat capacities for a variety of benchmark molecular systems. Our models are based on data from density matrix quantum Monte Carlo, which is a stochastic method that…
In this work a replica exchange Monte Carlo scheme which considers an extended isobaric-isothermal ensemble with respect to pressure is applied to study hard spheres (HS). The idea behind the proposal is expanding volume instead of…
Thermodynamic phase transitions, a central concept in physics and chemistry, are typically controlled by an interplay of enthalpic and entropic contributions. In most cases, the estimation of the enthalpy in simulations is straightforward…
In many applications of spin models, the fast estimation of their critical temperatures and other physical properties is of great importance. In this work, we present the analytical expressions estimating the critical properties of…
We analyze the temperature dependence of the entropy of the spin-1/2 Heisenberg model on the three-dimensional simple-cubic lattice, for both the case of antiferromagnetic and ferromagnetic nearest neighbor exchange interactions. Using…
Because most chemical or biological experiments are performed under conditions of controlled pressure and temperature, it is important to simulate the isobaric-isothermal ensemble at the atomic level to reveal the microscopic mechanism. By…
We study the convergence of the density of states and thermodynamic properties in three flat-histogram simulation methods, the Wang-Landau (WL) algorithm, the 1/t algorithm, and tomographic sampling (TS). In the first case the refinement…
We consider generalized quantum Ising models, including those which could describe disordered materials or quantum annealers, and we prove that for all temperatures above a system-size independent threshold the path integral Monte Carlo…
Certain models with purely repulsive pair interactions can form cluster crystals with multiply-occupied lattice sites. Simulating these models' equilibrium properties is, however, quite challenging. Here, we develop an expanded…
We develop a highly efficient framework for computing the thermal entropy in the doped Fermi-Hubbard model within the grand-canonical ensemble. The framework comprises four calculation schemes that express the entropy as path integrals in…