相关论文: New Methods for Calculating the Free Energy of Cha…

We propose a new Monte Carlo algorithm for the free energy calculation based on configuration space sampling. We implement this algorithm for Ising model. Comparison with the exact free energy shows an excellent agreement. We analyse the…

We present a history-dependent Monte Carlo scheme for the efficient calculation of the free-energy of quantum systems, inspired by the Wang-Landau sampling and metadynamics method. When embedded in a path integral formulation, it is of…

We present a Monte Carlo simulation technique by which the free energy of disordered systems can be computed directly. It is based on thermodynamic integration. The central idea is to construct an analytically solvable reference system from…

We present an efficient Monte-Carlo method for long-range interacting systems to calculate free energy as a function of an order parameter. In this method, a variant of the Wang-Landau method regarding the order parameter is combined with…

Wang and Landau proposed recently, a simple and flexible non-Boltzmann Monte Carlo method for estimating the density of states, from which the macroscopic properties of a closed system can be calculated. They demonstrated their algorithm by…

We propose a new method to compute the free energy or enthalpy of fluids or disordered solids by computer simulation . The main idea is to construct a reference system by freezing one representative configuration, and then carry out a…

It has been shown that to calculate the parameters of the electrostatic field of the ion crystal lattice it sufficient to take into account ions located at a distance of 1-2 lattice spacings. More distant ions make insignificant…

We present a method for the direct evaluation of the difference between the free energies of two crystalline structures, of different symmetry. The method rests on a Monte Carlo procedure which allows one to sample along a path, through…

Excess contributions to the free energy due to interfaces occur for many problems encountered in the statistical physics of condensed matter when coexistence between different phases is possible (e.g. wetting phenomena, nucleation, crystal…

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…

Electrostatic energy (Madelung energy) is a major constituent of the cohesive energy of ionic crystals. Several physicochemical properties of these materials depend on the response of their electrostatic energy to a variety of applied…

Defects determine many important properties and applications of materials, ranging from doping in semiconductors, to conductivity in mixed ionic-electronic conductors used in batteries, to active sites in catalysts. The theoretical…

Within the framework of density functional theory (DFT), the total energy of crystal structures is calculated at zero temperature. Herein, we briefly discuss the DFT-based lattice-dynamics approach for computing crystal free energy, the…

Zero- and two-dimensional crystal defects form in open statistical ensembles, such as the grand canonical, that are usually inaccessible with conventional simulation techniques. This longstanding challenge is overcome with a new Hamiltonian…

In this work the free energy of solid phases is computed for the Lennard-Jones potential and for a model of NaCl. The free energy is evaluated through the Einstein crystal/molecule methodologies using the Molecular Dynamics programs:…

We present a virtual ionic crystal (VIC) method to calculate energies of charged point defects on surfaces. No artificial charge but an actual zero-dimensional (0D) species is introduced to charge a defect. Effect of dielectric substrate on…

Determination of defect ionization energy in low-dimensional semiconductors has been a long-standing unsolved problem in first-principles defect calculations because the commonly used methods based on jellium model introduce an unphysical…

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 recently proposed Einstein molecule approach is extended to compute the free energy of molecular solids. This method is a variant of the Einstein crystal method of Frenkel and Ladd[J. Chem. Phys. 81,3188 (1984)]. In order to show its…

We analyse the finite-size corrections to the free energy of crystals with a fixed center of mass. When we explicitly correct for the leading ($\ln N/N$) corrections, the remaining free energy is found to depend linearly on 1/N.…