scholarly journals The quasi‐Gaussian entropy theory: Free energy calculations based on the potential energy distribution function

1996 ◽  
Vol 104 (4) ◽  
pp. 1560-1574 ◽  
Author(s):  
A. Amadei ◽  
M. E. F. Apol ◽  
A. Di Nola ◽  
H. J. C. Berendsen
Keyword(s):  
Free Energy ◽  
Distribution Function ◽  
Potential Energy ◽  
Energy Distribution ◽  
Free Energy Calculations ◽  
Energy Distribution Function ◽  
Potential Energy Distribution ◽  
Entropy Theory ◽  
Energy Calculations

scholarly journals Calculation of Free Energy from the Internal-Energy Distribution Function

1990 ◽  
Vol 193 ◽  
Author(s):  
S. R. Phillpot ◽  
J. M. Rickman
Keyword(s):  
Free Energy ◽  
Distribution Function ◽  
Energy Distribution ◽  
Grain Boundaries ◽  
Internal Energy ◽  
Local Strain ◽  
Internal Energy Distribution ◽  
Energy Distribution Function ◽  
Integration Scheme ◽  
Inhomogeneous System

ABSTRACTWe outline a new method for the calculation of free energies from a cumulant analysis of the internal-energy distribution function obtained from a Monte-Carlo simulation. The new methodology is validated by comparing the free energy calculated for a perfect crystal from this approach with the free energy calculated by a temperature integration scheme. By comparing the two methods for an inhomogeneous system containing grain boundaries, we investigate the effects of the local-strain distribution on the free energy; for the superlattice of twist grain boundaries studied here, the effects are found to be small.

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