New Monte Carlo method to compute the free energy of arbitrary solids. Application to the fcc and hcp phases of hard spheres

1984 ◽  
Vol 81 (7) ◽  
pp. 3188-3193 ◽  
Author(s):  
Daan Frenkel ◽  
Anthony J. C. Ladd
Keyword(s):  
Monte Carlo ◽  
Free Energy ◽  
Monte Carlo Method ◽  
Hard Spheres

Evaluation of Free Energy Differences Between Crystalline Phases Using the Lattice-Switch Monte Carlo Method

1997 ◽  
Vol 499 ◽  
Author(s):  
G. J. Ackland ◽  
N. B. Wilding ◽  
A. D. Bruce
Keyword(s):  
Monte Carlo ◽  
Free Energy ◽  
Monte Carlo Method ◽  
Hard Spheres ◽  
Energy Difference ◽  
New Method ◽  
Free Energies ◽  
Free Energy Difference ◽  
Crystal Phases ◽  
The Difference

ABSTRACTA new method [1] of calculating the free energy difference between two crystalline structures is presented. The method involves a single simulation which repeatedly transforms the system between the two crystal phases. Since the configurations of both structures are sampled within a single Monte Carlo process, the difference between their free energies can be evaluated directly from the ratio of the measured probabilities of each. Compared with traditional techniques, the method is most advantageous when applied to highly anharmonic systems. To illustrate the method, an application to the free energy difference between the fee and hep structures of hard spheres is described.

scholarly journals Monte Carlo Calculation: Thermodynamic Functions in Zeolites. I. Theoretical Fundamentals

1986 ◽  
Vol 3 (3) ◽  
pp. 181-187 ◽  
Author(s):  
K. Fiedler ◽  
B. Grauert
Keyword(s):  
Monte Carlo ◽  
Free Energy ◽  
Monte Carlo Method ◽  
Thermodynamic Functions ◽  
Monte Carlo Calculation ◽  
Sampling Strategy ◽  
Canonical Measure

A Monte Carlo method for calculating thermodynamic functions of zeolitic adsoption systems is presented, which is different from the method of Metropolis et al. (1949; 1953). The method is based on emphasizing sampling strategy for representing the canonical measure by means of a trajectory averaging. The method allows the calculation of free energy, energy and other derived thermodynamic functions directly from the histogram as well as the calculation of the empirical dispersion and the bias.

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