Fitting empirical potentials: Challenges and methodologies

Current Opinion in Solid State and Materials Science

Volumn 17, Issue 6, 2013, Pages 263-270

  Martinez, Jackelyn A ^a   Yilmaz, Dundar E ^a,b   Liang, Tao ^a   Sinnott, Susan B ^a   Phillpot, Simon R ^a  

^a J Crayton Pruitt Family Department of Biomedical Engineering   (United States)

^b ZIRVE UNIVERSITY   (Turkey)

Author keywords

Fitting; Interatomic potential; Optimization; Simulation

Indexed keywords

MATERIALS SCIENCE; OPTIMIZATION; SOLID STATE REACTIONS;

ATOMIC LEVEL SIMULATIONS; EMPIRICAL POTENTIALS; FITTING; GENERAL METHODOLOGIES; INTERATOMIC POTENTIAL; OPTIMIZATION STRATEGY; POTENTIAL PARAMETERS; SIMULATION;

COST FUNCTIONS;

EID: 84889247872     PISSN: 13590286     EISSN: None     Source Type: Journal    
DOI: 10.1016/j.cossms.2013.09.001     Document Type: Review

References (35)

1. D.S. Sholl, and J.A. Steckel Density functional theory: a practical introduction 2009 John Wiley & Sons Hoboken, NJ
2. J.E. Jones Proc Roy Soc Lon. Ser A, Contain Papers Math Phys Charact 106 1924 463
3. M.S. Daw, and M.I. Baskes Phys Rev B 29 1984 6443
4. R.A. Buckingham Proc R Soc Lon Ser-A 168 1938 264
5. J. Tersoff Phys Rev Lett 56 1986 632
6. D.W. Brenner, O.A. Shenderova, J.A. Harrison, S.J. Stuart, B. Ni, and S.B. Sinnott J Phys: Condens Mat 14 2002 783
7. J. Yu, S.B. Sinnott, and S.R. Phillpot Phys Rev B 75 2007
8. T.-R. Shan, B.D. Devine, T.W. Kemper, S.B. Sinnott, and S.R. Phillpot Phys Rev B 81 2010
9. Y.K. Shin, T.-R. Shan, T. Liang, M.J. Noordhoek, S.B. Sinnott, and A.C.T. van Duin MRS Bull 37 2012 504
10. T. Liang, B. Devine, S.R. Phillpot, and S.B. Sinnott J Phys Chem A 116 2012 7976
11. A.C.T. van Duin, S. Dasgupta, F. Lorant, and W.A. Goddard J Phys Chem A 105 2001 9396
12. A.K. Rappe, and W.A. Goddard Phys Chem 95 1991
13. F.H. Streitz, and J.W. Mintmire Phys Rev B 50 1994 11996
14. X.W. Zhou, H.N.G. Wadley, J.-S. Filhol, and M.N. Neurock Phys Rev B 69 2004
15. S. Ogata, H. Iyetomi, F.S. Tsuruta, A.N.R.K. Kalia, and P. Vashishta Appl Phys 86 1999
16. D.W. Brenner Phys Status Solidi B: Basic Res 217 2000 23
17. R. D. J. III, editor, in < http://cccbdb.nist.gov/ >.
18. J.C. Nash Comput Sci Eng 2 2000 29
19. Cheng Y-T, Liang T, Phillpot SR, Sinnott SB. Charge transfer potentials. In: Asthagiri A, Janik M, editors. Computational catalysis. Cambridge, UK: RSC; in press.
20. A. Yasukawa JSME Int J Ser A-Mech Mater Eng 39 1996 313
21. Y. Mishin, D. Farkas, M.J. Mehl, and D.A. Papaconstantopoulos Phys Rev B 59 1999 3393
22. T.J. Lenosky, B. Sadigh, E. Alonso, V.V. Bulatov, T. Diaz de la Rubia, and J. Kim Model Simul Mater Sci Eng 8 2000
23. L. Ward, A. Agrawal, K.M. Flores, and W. Windl Condens Mat 2012
24. F. Ercolessi, and J.B. Adams Europhys Lett 26 1994
25. J. Wallenius, I.A. Abrikosov, R. Chakarova, C. Lagerstedt, L. Malerba, and P. Olsson J Nucl Mater 1175 2004
26. Voter AF. In: Los Alamos unclassified technical report N. LA-UR 93-3901; 1993.
27. C. Kittel Introduction to solid state physics 1986 Wiley-Interscience New York
28. N. Bernstein, and E.B. Tadmor Phys Rev B 69 2004
29. J. Yu, S.B. Sinnott, and S.R. Phillpot Philos Mag Lett 89 2009 136
30. W.H. Press, S.A. Teukolsky, W.T. Vetterling, and B.P. Flannery Numerical recipes: the art of scientific computing 1986 Cambridge University Press New York
31. J.A. Nelder, and R. Mead Comput J 7 1965 308
32. N. Metropolis, and S. Ulam J Am Statist Assoc 44 1949 335
33. S. Kirkpatrick, C.D. Gelatt, and M.P. Vecchi Science 220 1983 671
34. D. Whitley Statist Comput 4 1994 65
35. C.-K. Ting Adv Artif Life 3630 2005 403