相关论文: Simulation via Direct Computation of Partition Fun…
For many applications of pulsed radiation, the time-history of the radiation intensity must be optimized to induce a desired time-history of conditions. This optimization is normally performed using multi-physics simulations of the system.…
Monte Carlo simulation using a combination of Wang Landau (WL) and Transition Matrix (TM) Monte Carlo algorithms to simulate two lattice spin models with continuous energy is described. One of the models, the one dimensional Lebwohl-Lasher…
We investigate the behavior of the deviation of the estimator for the density of states (DOS) with respect to the exact solution in the course of Wang-Landau and Stochastic Approximation Monte Carlo (SAMC) simulations of the two-dimensional…
The construction of good effective models is an essential part of understanding and simulating complex systems in many areas of science. It is a particular challenge for correlated many body quantum systems displaying emergent physics. We…
Computer models are used as replacements for physical experiments in a large variety of applications. Nevertheless, direct use of the computer model for the ultimate scientific objective is often limited by the complexity and cost of the…
Quantum computing has shown great potential in various quantum chemical applications such as drug discovery, material design, and catalyst optimization. Although significant progress has been made in quantum simulation of simple molecules,…
We employ a procedure that enables us to calculate the excess free energies for a finite Ising cylinder with domain walls analytically. This procedure transparently covers all possible configurations of the domain walls under given boundary…
Protein characterization is one of the key components for understanding the human body and advancing drug discovery processes. While the future of quantum hardware holds the potential to accurately characterize these molecules, current…
We present a novel approach to investigate the long-time stochastic dynamics of multi-dimensional classical systems, in contact with a heat-bath. When the potential energy landscape is rugged, the kinetics displays a decoupling of short and…
We present a Monte Carlo method that efficiently computes the density of states for spin models having any number of interaction per spin. By combining a random-walk in the energy space with collective updates controlled by the…
Even though the computation of local properties, such as densities or radial distribution functions, remains one of the most standard goals of molecular simulation, it still largely relies on straighforward histogram-based strategies. Here…
Simulating chemical systems is highly sought after and computationally challenging, as the number of degrees of freedom increases exponentially with the size of the system. Quantum computers have been proposed as a computational means to…
We consider MAP estimators for structured prediction with exponential family models. In particular, we concentrate on the case that efficient algorithms for uniform sampling from the output space exist. We show that under this assumption…
We propose Monte Carlo methods to estimate the partition function of the two-dimensional Ising model in the presence of an external magnetic field. The estimation is done in the dual of the Forney factor graph representing the model. The…
The design of particle simulation methods for collisional plasma physics has always represented a challenge due to the unbounded total collisional cross section, which prevents a natural extension of the classical Direct Simulation Monte…
Within the framework of Gaussian equivalent representation method a new procedure of obtaining equations of state for simple liquids is discussed in some technical details. The developed approach permits one to compute partition and…
The density of states for the three-dimensional Ising model is calculated with high-precision from multicanonical simulations. This allows us to estimate the leading partition function zeros for lattice sizes up to L=32. Combining previous…
We investigate the theoretical foundations of the simulated tempering method and use our findings to design efficient algorithms. Employing a large deviation argument first used for replica exchange molecular dynamics [Plattner et al., J.…
Partition-wise models offer a flexible approach for modeling complex and multidimensional data that are capable of producing interpretable results. They are based on partitioning the observed data into regions, each of which is modeled with…
One of the potential applications of a quantum computer is solving quantum chemical systems. It is known that one of the fastest ways to obtain somewhat accurate solutions classically is to use approximations of density functional theory.…