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This page provides a list of references to algorithms used in potfit:


Ercolessi, F. and Adams, J. B.: Interatomic Potentials from First-Principles Calculations: the Force-Matching Method. Europhys. Lett., 26 (8), 583–588, 1994. Link


Least Squares

Powell, M. J. D.: A method for minimizing a sum of squares of non-linear functions without calculating derivatives. Comp. J., 7 (4),303–307, 1965. Link

Simulated Annealing

Kirkpatrick, S., Gelatt, C. D., and Vecci, M. P.: Optimization by simulated annealing. Science, 220 (4598), 671–680, 1983. Link

Corana, A., Marchesi, M., Martini, C., and Ridella, S.: Minimizing Multimodal Functions of Continuous Variables with the “Simulated Annealing” Algorithm. ACM Trans. Math. Soft., 13 (3), 262–280, 1987. Link

Metropolis, N., Rosenbluth, A., Rosenbluth, M., Teller, A., and Teller, E.: Equation of State Calculations by Fast Computing Machines. J. Chem. Phys., 21, 1087–1092, 1953. Link

Dekkers, A. and Aarts, E.: Global optimization and simulated annealing. Mathematical Programming, 50, 367-393, 1991. Link

Differential Evolution

Storn R., Price K.: Differential Evolution - A Simple and Efficient Heuristic for Global Optimization over Continuous Spaces. Journal of Global Optimization, 11, 341-359, 1997. Link

Zaharie, D.: Influence of crossover on the behavior of Differential Evolution Algorithms. Applied Soft Computing, 9, 1126-1138, 2009. Link

Chakraborty, U.: Advances in Differential Evolution. (Springer, Heidelberg 2008) Link


Pair Potentials

Allen, M. P. and Tildesley, D. J.: Computer Simulation of Liquids. Oxford Science Publications (Clarendon Pr., Oxford, 1987) Link

EAM Potentials

Daw, M. S. and Baskes, M. I.: Semiempirical, Quantum Mechanical Calculation of Hydrogen Embrittlement in Metals. Phys. Rev. Lett., 50 (17), 1285–1288, 1983. Link

Finnis, M. W. and Sinclair, J. E.: A simple empirical n-body potential for transition metals. Phil. Mag. A, 50 (1), 45–55, 1984. Link

Ercolessi, F., Parrinello, M., and Tosatti, E.: Simulation of gold in the glue model. Phil. Mag. A, 58 (1), 213–226, 1988. Link

Daw, M. S., Foiles, S. M., and Baskes, M. I.: The embedded-atom method: a review of theory and applications. Mater. Sci. Rep., 9 (7–8), 251–310, 1993. Link

MEAM Potentials

Baskes, M. I.: Application of the Embedded-Atom Method to Covalent Materials: A Semiempirical Potential for Silicon. Phys. Rev. Lett., 59 (23), 2666-2669, 1987. Link

Baskes, M. I., Nelson J. S., Wright A. F.: Semiempirical modified embedded-atom potentials for silicon and germanium. Phys. Rev. B, 40 (9), 6085-6100, 1989. Link

Lenosky T. J., Sadigh B., Alonso E., Bulatov V. V., Diaz de la Rubia T., Kim J., Voter A. F., Kress J. D.: Highly optimized empirical potential model of silicon . Modeling Simul. Mater. Sci. Eng., 8 (6), 825, 2000. Link

ADP Potentials

Mishin, Y., Mehl, M. J., and Papaconstantopoulos, D. A.: Phase stability in the Fe-Ni system: Investigation by first-principles calculations and atomistic simulations. Acta Mater., 53 (15), 4029–4041, 2005. Link


Wolf, D., Keblinski, P., Phillpot S. R., and Eggenbrecht, J.: Exact method for the simulation of Coulombic systems by spherically truncated, pairwise r-1 summation. J. Chem. Phys., 110, 8254, 1999. Link


Tangney, P., and Scandolo, S.: An ab initio parametrized interatomic force field for silica. J. Chem. Phys., 117, 8898, 2002. Link


Press, W. H., Teukolsky, S. A., Vetterling, W. T., and Flannery, B. P.: Numerical Recipes in C: The Art of Scientific Computing (Academic Press, Cambridge, 1992), 2 edition Link

references.txt · Last modified: 2018/01/10 18:14 by daniel