Comparison of semi-empirical potential functions for silicon and germanium

1993 ◽  
Vol 47 (13) ◽  
pp. 7686-7699 ◽  
Author(s):  
Stephen J. Cook ◽  
Paulette Clancy
Keyword(s):  
Potential Functions ◽  
Empirical Potential ◽  
Silicon And Germanium ◽  
Semi Empirical

The melting transition of Ni7 and Ni7H as modeled by a semi-empirical potential

1998 ◽  
Vol 295 (4) ◽  
pp. 366-372 ◽  
Author(s):  
E Curotto ◽  
David L Freeman ◽  
Bin Chen ◽  
J.D Doll
Keyword(s):  
Melting Transition ◽  
Empirical Potential ◽  
Semi Empirical

scholarly journals Predicting protein folding cores by empirical potential functions

2009 ◽  
Vol 483 (1) ◽  
pp. 16-22 ◽  
Author(s):  
Mingzhi Chen ◽  
Athanasios D. Dousis ◽  
Yinghao Wu ◽  
Pernilla Wittung-Stafshede ◽  
Jianpeng Ma
Keyword(s):  
Protein Folding ◽  
Potential Functions ◽  
Empirical Potential

Semi-Empirical Potential Methods for Atomistic Simulations of Metals and Their Construction Procedures

2009 ◽  
Vol 131 (4) ◽  
Author(s):  
Seong-Gon Kim ◽  
M. F. Horstemeyer ◽  
M. I. Baskes ◽  
Masoud Rais-Rohani ◽  
Sungho Kim ◽  
...  
Keyword(s):  
Material Properties ◽  
Density Functional ◽  
Embedded Atom Method ◽  
Functional Theory ◽  
Empirical Potential ◽  
Embedded Atom ◽  
Target Values ◽  
Potential Methods ◽  
Semi Empirical ◽  
Cohesive Energies

General theory of semi-empirical potential methods including embedded-atom method and modified-embedded-atom method (MEAM) is reviewed. The procedures to construct these potentials are also reviewed. A multi-objective optimization (MOO) procedure has been developed to construct MEAM potentials with minimal manual fitting. This procedure has been applied successfully to develop a new MEAM potential for magnesium. The MOO procedure is designed to optimally reproduce multiple target values that consist of important material properties obtained from experiments and first-principle calculations based on density-functional theory. The optimized target quantities include elastic constants, cohesive energies, surface energies, vacancy-formation energies, and the forces on atoms in a variety of structures. The accuracy of the present potential is assessed by computing several material properties of Mg including their thermal properties. We found that the new MEAM potential shows a significant improvement over previously published potentials, especially for the atomic forces and melting temperature calculations.

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