Repulsive interatomic potentials calculated using Hartree-Fock and density-functional theory methods

Nuclear Instruments and Methods in Physics Research, Section B: Beam Interactions with Materials and Atoms

Volumn 132, Issue 1, 1997, Pages 45-54

  Nordlund, K ^a,b   Runeberg, N ^b   Sundholm, D ^b  

^a University of Illinois at Urbana Champaign   (United States)

^b UNIVERSITY OF HELSINKI   (Finland)

Author keywords

[No Author keywords available]

Indexed keywords

ATOMS; COMPUTATIONAL METHODS; SET THEORY;

DENSITY FUNCTIONAL THEORY (DFT); HARTREE FOCK SLATER (HF) METHODS; REPULSIVE INTERATOMIC POTENTIALS;

ION BOMBARDMENT;

EID: 0031244707     PISSN: 0168583X     EISSN: None     Source Type: Journal    
DOI: 10.1016/S0168-583X(97)00447-3     Document Type: Article

References (52)

1. M.T. Robinson, I.M. Torrens, Phys. Rev. B 9 (1974) 5008.
2. J.F. Ziegler, J.P. Biersack, U. Littmark, The Stopping and Range of Ions in Matter, Pergamon, New York, 1985.
3. M.P. Allen, D.J. Tildesley, Computer Simulation of Liquids, Oxford University Press, Oxford, 1989.
4. D.J. Bacon, T. Díaz de la Rubia, J. Nucl. Mater. 216 (1994) 275.
5. J. Keinonen, A. Kuronen, K. Nordlund, R.M. Nieminen, A.P. Seitsonen, Nucl. Instr. Meth. B 88 (1994) 382.
6. W. Eckstein, S. Hackel, D. Heinemann, B. Fricke, Z. Phys. D 24 (1992) 171.
7. S. Raman, E.T. Jurney, J.W. Warner, A. Kuronen, J. Keinonen, K. Nordlund, D.J. Millener, Phys. Rev. C 50 (1994) 682.
8. K. Nordlund, J. Keinonen, A. Kuronen, Phys. Scripta T54 (1994) 34.
9. R.S. Averback, J. Nucl. Mater. 216 (1994) 49.
10. L.C. Feldman, J.W. Mayer, Fundamentals of Surface and Thin Film Analysis, North-Holland, Amsterdam, 1986.
11. A. Kehrel, J. Keinonen, P. Haussalo, K.P. Lieb, M. Uhrmacher, Radiat. Eff. and Defs. 118 (1991) 297.
12. J. Jokinen, J. Keinonen, P. Tikkanen, A. Kuronen, T. Ahlgren, K. Nordlund, Nucl. Instr. and Meth. B 119 (1996) 533.
13. K. Nordlund, J. Keinonen, E. Rauhala, T. Ahlgren, Phys. Rev. B 52 (1995) 15170.
14. P. Haussalo, K. Nordlund, J. Keinonen, Nucl. Instr. and Meth. B 111 (1996) 1.
15. Y.S. Kim, R.G. Gordon, J. Chem. Phys. 60 (1974) 4323, and references therein.
16. E.J.J. Kirchner, E.J. Baerends, U. van Slooten, A.W. Kleyn, J. Chem. Phys. 97 (1992) 3821.
17. G.H. Lane, E. Everhart, Phys. Rev. 120 (1960) 2064.
18. P. Loftager, F. Besenbacher, O.S.J. Sørensen, V.S. Sørensen, Phys. Rev. A 20 (1979) 1443.
19. H. Hartung, B. Fricke, W.D. Sepp, W. Sengler, D. Kolb, J. Phys. B 18 (1985) L433.
20. D.E. Harrison Jr., P. Avouris, R. Walkup, Nucl. Instr. and Meth. B 18 (1987) 349.
21. J. Lindhard, M. Scharff, H.E. Schiøtt, Mat. Fys. Medd. Dan. Vid. Selsk. 33 (1963) 1.
22. A. Dygo, A. Turos, Nucl. Instr. and Meth. B 18 (1987) 115.
23. P. Gombas, Die Statistische Theorie des Atoms und ihre Anwendungen, Springer, Berlin, 1949.
24. J.F. Ziegler, J.P. Biersack, U. Littmark, The Stopping and Range of Ions in Matter, 1985, and references therein.
25. N.H. Sabelli, R. Benedek, T.L. Gilbert, Phys. Rev. A 20 (1977) 677.
26. D. Cai, N. Grønbech-Jensen, C.M. Snell, K.M. Beardmore, Phys. Rev. B 54 (1996) 17147.
27. J.A. Nobel, J.R. Sabin, S.B. Trickey, Nucl. Instr. and Meth. B 99 (1995) 632.
28. L. Laaksonen, P. Pyykkö, D. Sundholm, Comput. Phys. Rep. 4 (1986) 313.
29. J. Kobus, L. Laaksonen, D. Sundholm, Comp. Phys. Commun. 98 (1996) 346, the program is also available on the World Wide Web in http://laaksonen.csc.fi/ num2d.html.
30. K. Nordlund (unpublished).
31. K. Nordlund, J. Keinonen, T. Mattila, Phys. Rev. Lett. 77 (1996) 699.
32. C. Møller, M.S. Plesset, Phys. Rev. 46 (1934) 618.
33. G.D. Purvis, R.J. Bartlett, J. Chem. Phys. 76 (1982) 1910.
34. K. Raghavachari, G.W. Trucks, J.A. Pople, M. Head-Gordon, Chem. Phys. Lett. 157 (1989) 479; R.J. Bartlett, J.D. Watts, S.A. Kucharski, J. Noga, Chem. Phys. Lett. 165 (1990) 513.
35. K. Raghavachari, G.W. Trucks, J.A. Pople, M. Head- Gordon, Chem. Phys. Lett. 157 (1989) 479; R.J. Bartlett, J.D. Watts, S.A. Kucharski, J. Noga, Chem. Phys. Lett. 165 (1990) 513.
36. W.H. Press, S.A. Teukolsky, W.T. Vetterling, B.P. Flannery, Numerical Recipes in C; The Art of Scientific Computing, 2nd ed., Cambridge University Press, New York, 1995.
37. R. Jones, O. Gunnarsson, Rev. Mod. Phys. 61 (1989) 689.
38. J. Delley, J. Chem. Phys. 92 (1990) 508.
39. M.C. Payne, M.P. Teter, D.C. Allan, T.A. Arias, J.D. Joannopoulos, Rev. Mod. Phys. 64 (1992) 1045.
40. DMol is a trademark of Bio Sym. Inc., San Diego, California, USA.
41. DMol User Guide, vol. 2.3.5 (ed.), Biosym Technologies Inc., San Diego, California, 1993.
42. J. Keinonen, A. Kuronen, P. Tikkanen, H.G. Börner, J. Jolie, S. Ulbig, E.G. Kessler, R.M. Nieminen, M.J. Puska, A.P. Seitsonen, Phys. Rev. Lett. 67 (1991) 3692.
43. J.C. Slater, Adv. Quantum Chem. 6 (1972) 1.
44. J. Kobus, Comput. Phys. Commun. 97 (1994) 2571.
45. TURBOMOLE, an ab initio program system, authored by R. Ahlrichs, M. Bär, H.P. Baron, M. Ehrig, F. Hase, M. Häser, H. Horn, C. Kölmel, A. Schäfer, U. Schneider, P. Weis, H. Weiss. See also: R. Ahlrichs, M. Bär, M. Häser, H. Horn, C. Kölmel, Chem. Phys. Lett. 162 (1989) 165.
46. TURBOMOLE, an ab initio program system, authored by R. Ahlrichs, M. Bär, H.P. Baron, M. Ehrig, F. Hase, M. Häser, H. Horn, C. Kölmel, A. Schäfer, U. Schneider, P. Weis, H. Weiss. See also: R. Ahlrichs, M. Bär, M. Häser, H. Horn, C. Kölmel, Chem. Phys. Lett. 162 (1989) 165.
47. ACES II, an ab initio program system, authored by J.F. Stanton, J. Gauss, J.D. Watts, W.J. Lauderdale, P. Szalay, A. Balkova, H. Sekino, R.J. Bartlett. See also: J.F. Stanton, J. Gauss, J.D. Watts, W.J. Lauderdale and R.J. Bartlett, Intern. J. Quantum Chem. Symp. 26 (1992) 879.
48. ACES II, an ab initio program system, authored by J.F. Stanton, J. Gauss, J.D. Watts, W.J. Lauderdale, P. Szalay, A. Balkova, H. Sekino, R.J. Bartlett. See also: J.F. Stanton, J. Gauss, J.D. Watts, W.J. Lauderdale and R.J. Bartlett, Intern. J. Quantum Chem. Symp. 26 (1992) 879.
49. A. Schäfer, H. Horn, R. Ahlrichs, J. Chem. Phys. 97 (1992) 2571.
50. K. Nordlund, Comput. Mater. Sci. 3 (1995) 448.
51. A presentation of the MDRANGE computer code is available on the World Wide Web in http://beam.helsinki.fi/~knordlun/mdh/mdh_program.html.
52. J.F. Ziegler, SRIM-96 computer code, private communication.