Related papers: An Efficient Monte-Carlo Method for Calculating Fr…
We propose a method for Monte Carlo simulation of statistical physical models with discretized energy. The method is based on several ideas including the cluster algorithm, the multicanonical Monte Carlo method and its acceleration proposed…
Different computational techniques in combination with molecular dynamics computer simulation are used to to determine the wall-liquid and the wall-crystal interfacial free energies of a modified Lennard-Jones (LJ) system in contact with a…
In the molecular dynamics calculations for the free energy of ions and ionic molecules, we often encounter wet charged molecular systems where electrical neutrality condition is broken. This causes a problem in the evaluation of…
The quantum Monte-Carlo method is applied to two-dimensional electron systems under strong magnetic fields. The negative-sign problem involved by this method can be avoided for certain filling factors by modifying interaction parameters…
Calculating free energy differences is a topic of substantial interest and has many applications including molecular docking and hydration, solvation, and binding free energies which is used in computational drug discovery. However, in…
We analyze the convergence properties of the Wang-Landau algorithm. This sampling method belongs to the general class of adaptive importance sampling strategies which use the free energy along a chosen reaction coordinate as a bias. Such…
An efficient method for computing thermodynamic equilibrium states at the micromagnetic length scale is introduced, using the Markov chain Monte Carlo method. Trial moves include not only rotations of vectors, but also a change in their…
We propose a free-energy based Monte-Carlo method to measure the volume of potential-energy basins in configuration space. Using this approach we can estimate the number of distinct potential-energy minima, even when this number is much too…
In this paper, I investigate more closely the recently proposed Free Energy Monte Carlo algorithm that is devised in particular for calculations where conventional Monte Carlo simulations struggle with ergodicity problems. The simplest…
We present a Monte Carlo method for the direct evaluation of the difference between the free energies of two crystal structures. The method is built on a lattice-switch transformation that maps a configuration of one structure onto a…
In Wang-Landau type algorithms, Monte-Carlo updates are performed with respect to the density of states, which is iteratively refined during simulations. The partition function and thermodynamic observables are then obtained by standard…
We propose a simple Monte Carlo method to calculate the interfacial free energy between the substrate and the material. Using this method we investigate the interfacial free energys of the hard sphere fluid and solid phases near a smooth…
We propose a new numerical method to determine the central charge of the conformal field theory models corresponding to the 2D lattice models. In this method, the free energy of the lattice model on the torus is calculated by the…
We propose a simple method to estimate the central charge of the conformal field theory corresponding to a critical point of a two-dimensional lattice model from Monte Carlo simulations. The main idea is to use the Wang-Landau…
A method for calculating the short-range order part of the free energy of order-disorder systems is proposed. The method is based on the apllication of the cumulant expansion to the exact configurational entropy. Second-order correlation…
The accurate treatment of long-range energy terms such as van der Waals interactions is crucial for reliable free energy calculations in molecular simulations. Methods like force switching, potential switching, potential shifting, and Ewald…
Long-range interactions are relevant for a large variety of quantum systems in quantum optics and condensed matter physics. In particular, the control of quantum-optical platforms promises to gain deep insights in quantum-critical…
We present a fast, hierarchical, and adaptive algorithm for Metropolis Monte Carlo simulations of systems with long-range interactions that reproduces the dynamics of a standard implementation exactly, i.e., the generated configurations and…
Recent progress in simulation methodologies and in computer power allow first principle simulations of condensed systems with Born-Oppenheimer electronic energies obtained by Quantum Monte Carlo methods. Computing free energies and…
While statisticians are well-accustomed to performing exploratory analysis in the modeling stage of an analysis, the notion of conducting preliminary general-purpose exploratory analysis in the Monte Carlo stage (or more generally, the…