potfit wiki

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

=====  Force-matching  =====

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]]

=====  Optimization  =====

===  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]]

=====  Potentials  =====

===  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]]

===  Coulomb  ===

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]]

===  Dipole  ===

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]]

=====  Miscellaneous  =====

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]]