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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. [[http://dx.doi.org/10.1209/0295-5075/26/8/005|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. [[http://dx.doi.org/10.1093/comjnl/7.4.303|Link]]

Simulated Annealing

Kirkpatrick, S., Gelatt, C. D., and Vecci, M. P.: Optimization by simulated annealing. Science, 220 (4598), 671–680, 1983. [[http://dx.doi.org/10.1126/science.220.4598.671|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. [[http://dx.doi.org/10.1145/29380.29864|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. [[http://dx.doi.org/10.1063/1.1699114|Link]]

Dekkers, A. and Aarts, E.: Global optimization and simulated annealing. Mathematical Programming, 50, 367-393, 1991. [[http://dx.doi.org/10.1007/BF01594945|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. [[http://dx.doi.org/10.1023/A:1008202821328|Link]]

Zaharie, D.: Influence of crossover on the behavior of Differential Evolution Algorithms. Applied Soft Computing, 9, 1126-1138, 2009. [[http://dx.doi.org/10.1016/j.asoc.2009.02.012|Link]]

Chakraborty, U.: Advances in Differential Evolution. (Springer, Heidelberg 2008) [[http://www.springer.com/engineering/computational+intelligence+and+complexity/book/978-3-540-68827-3|Link]]


Pair Potentials

Allen, M. P. and Tildesley, D. J.: Computer Simulation of Liquids. Oxford Science Publications (Clarendon Pr., Oxford, 1987) [[http://books.google.com/books/about/Computer_simulation_of_liquids.html?id=O32VXB9e5P4C|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. [[http://dx.doi.org/10.1103/PhysRevLett.50.1285|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. [[http://dx.doi.org/10.1080/01418618408244210|Link]]

Ercolessi, F., Parrinello, M., and Tosatti, E.: Simulation of gold in the glue model. Phil. Mag. A, 58 (1), 213–226, 1988. [[http://dx.doi.org/10.1080/01418618808205184|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. [[http://dx.doi.org/10.1016/0920-2307(93)90001-U|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. [[http://dx.doi.org/10.1103/PhysRevLett.59.2666|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. [[http://dx.doi.org/10.1103/PhysRevB.40.6085|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. [[http://dx.doi.org/10.1088/0965-0393/8/6/305|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. [[http://dx.doi.org/10.1016/j.actamat.2005.05.001|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. [[http://link.aip.org/link/doi/10.1063/1.478738|Link]]


Tangney, P., and Scandolo, S.: An ab initio parametrized interatomic force field for silica. J. Chem. Phys., **117**, 8898, 2002. [[http://link.aip.org/link/doi/10.1063/1.1513312|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 [[http://www.nr.com/|Link]]

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