Born-oppenheimer interatomic forces from simple, local kinetic energy density functionals

Journal of Computer-Aided Materials Design

Volumn 13, Issue 1-3, 2006, Pages 111-129

  Karasiev, V V ^a,b   Trickey, S B ^a   Harris, Frank E ^a,c  

^a UNIVERSITY OF FLORIDA   (United States)

^b INSTITUTO VENEZOLANO DE INVESTIGACIONES CIENTÍFICAS   (Venezuela)

^c UNIVERSITY OF UTAH   (United States)

Author keywords

Conjointness; Density functional theory; Forces; Orbital free kinetic energy

Indexed keywords

CARBON MONOXIDE; COMPUTER SIMULATION; MOLECULAR DYNAMICS; PROBABILITY DENSITY FUNCTION; QUANTUM THEORY; SILICON COMPOUNDS; STRESSES;

BORN-OPPENHEIMER INTERATOMIC FORCES; CAR-PARRINELLO DYNAMICS; CONJOINTNESS; ORBITAL-FREE KINETIC ENERGY;

KINETIC ENERGY;

EID: 33748997101     PISSN: 09281045     EISSN: None     Source Type: Journal    
DOI: 10.1007/s10820-006-9019-8     Document Type: Article

References (73)

1. Hohenberg, P. and Kohn, W., Phys. Rev. 136 (1964) B864-B871.
2. Jones, R.O. and Gunnarsson, O., Rev. Mod. Phys. 61 (1989) 689.
3. Parr, R.G. and Yang, W., Density Functional Theory of Atoms and Molecules, Oxford, NY, 1989.
4. Dreizler, R.M. and Gross, E.K.U., Density Functional Theory, Springer, Berlin, 1990.
5. Kryachko, E.S. and Ludeña, E.V., Energy Density Functional Theory of Many-Electron Systems, Kluwer, Dordrecht, 1990.
6. Trickey, S.B., (spec, ed.), Density Functional Theory for Many-Fermion Systems, Adv. Quant. Chem. 21, Academic, San Diego, 1990.
7. Gross, E.K.U. and Dreizler, R.M., (eds.) Density Functional Theory, Plenum, NY, 1995.
8. Seminario, J.M. and Politzer, P., (eds.), Modern Density Functional Theory, Elsevier, Amsterdam, 1995.
9. Chong, D.P., (ed.), Recent Advances in Density Functional Methods, World Scientific, Singapore, 1995.
10. Kohn, W., Becke, A.D. and Parr, R.G., J. Phys. Chem. 100 (1996) 12974.
11. Seminario, J.M. (ed.), Recent Developments and Applications of Modern Density Functional Theory, Elsevier, Amsterdam, 1996.
12. Nalewajski, R.F., (ed.), Density Functional Theory, Springer, Berlin, 1996.
13. Eschrig, H., The Fundamentals of Density Functional Theory, Teubner Texte für Physik 32, Teubner, Stuttgart and Leipzig, 1996.
14. Görling, A., Trickey, S.B., Gisdakis, P. and Rösch, N., in Topics in Organometallic Chemistry, vol. 4, P. Hoffmann, and J.M. Brown, eds. Springer, Berlin, 1999 109-63.
15. Koch, W. and Holthaussen, M.C., A Chemist's Guide to Density Functional Theory, Second Ed., Wiley VCH, Weinheim, 2001.
16. Kohn, W. and Sham, L.J., Phys. Rev. 140 (1965) A1133.
17. Car, R. and Parrinello, M., Phys. Rev. Lett. 55 (1985) 2471.
18. Ludeña, E.V. and Karasiev, V.V., in Reviews of Modern Quantum Chemistry: a Celebration of the Contributions of Robert Parr, edited by K. D. Sen, World Scientific, Singapore, 2002, p. 612.
19. Levy, M., Proc. Natl. Acad. Sci. USA 76 (1979) 6062.
20. Chan, G.K.-L. and Handy, N.C., Phys. Rev. A 59 (1999) 2670.
21. Thomas, L.H., Proc. Camb. Phil. Soc. 23 (1927) 542.
22. Fermi, E., Atti Accad. Nazl. Lincei 6 (1927) 602;
23. Z. Phys. 48 (1928) 73.
24. Lieb, E.H., Rev. Mod. Phys. 53 (1981) 603.
25. Teller, E., Rev. Mod. Phys. 34 (1962) 627.
26. Von Weizsäcker, CF., Z. Phys. 96 (1935) 431.
27. Wang, Y.A. and Carter, E.A., Orbital-free Kinetic-energy Density Functional Theory, Chap. 5 in Theoretical Methods in Condensed Phase Chemistry, edited by S.D. Schwartz, Kluwer, NY, 2000, p. 117 and references therein.
28. Wang, Y.A. and Teter, M.P., Phys. Rev. B 45 (1992) 13196.
29. Foley, M. and Madden, P.A., Phys. Rev. B 53 (1996) 10589 and refs. therein.
30. Garcia-González, P., Alvarellos, J.E. and Chacòn, E., Phys. Rev. A 57 (1998) 4192 and refs. therein.
31. Choly, N. and Kaxiras, E., Sol. State. Commun. 121 (2002) 281.
32. Private communication, Wang, Y.A., to VVK and SBT, July, 2005, and to be published.
33. Blanc, X. and Cancès, E., J. Chem. Phys. 122 (2005) 214106.
34. Hodges, C.H., Can. J. Phys. 51 (1973) 1428.
35. Perdew, J.P., Phys. Lett. A 165 (1992) 79.
36. Tal, Y. and Bader, R.F.W, Int. J. Quantum Chem. S12 (1978) 153.
37. Bartolotti, L.J. and Acharya, P.K., J. Chem. Phys. 77 (1982) 4576.
38. Levy, M. and Ou-Yang, H., Phys. Rev. A 38 (1988) 625.
39. Ludeña, E.V., Karasiev, V., López-Boada, R., Valderrama, E. and Maldonado, J., J. Comp. Chem. 20 (1999) 155.
40. Levy, M., Perdew, J.P. and Sahni, V., Phys. Rev. A 30 (1984) 2745.
41. Herring, C., Phys. Rev. A 34 (1986) 2614.
42. Gál, T. and Nagy, A., J. Mol. Struct Theochem 501-502 (2000) 167.
43. Liu, S. and Parr, R.G., Chem. Phys. Lett. 278 (1997) 341.
44. Gál, T., Phys. Rev. A 64 (2001) 062503.
45. Lee, H., Lee, C. and Parr, R.G., Phys. Rev. A 44 (1991) 768.
46. Lacks, D.J. and Gordon, R.G., J. Chem. Phys. 100 (1994) 4446.
47. Lembarki, A. and Chermette, H., Phys. Rev. A 50 (1994) 5238.
48. Fuentealba, P. and Reyes, O., Chem. Phys. Lett. 232 (1995) 31.
49. Fuentealba, P., J. Mol. Struct. (THEOCHEM) 390 (1997) 1.
50. Tran, F. and Wesolowski, T.A., Int. J. Quantum Chem. 89 (2002) 441.
51. Becke, A.D., J. Chem. Phys. 84 (1986) 4524.
52. Perdew, J.P., Burke, K. and Ernzerhof, M., Phys. Rev. Lett. 77 (1996) 3865.
53. DePristo, A.E. and Kress, J.D., Phys. Rev. A 35 (1987) 438.
54. Thakkar, A.J., Phys. Rev. A 46 (1992) 6920.
55. Slater, J.C., Phys. Rev. 81 (1951) 385.
56. Slater, J.C., Phys. Rev. 82 (1951) 538.
57. Slater, J.C., J. Chem. Phys. 43 (1965) S228.
58. Gáspár, R., Acta Phys. Hung. 3 (1954) 263.
59. Kohn, W. and Sham, L.J., Phys. Rev. 140 (1965) A1133.
60. Tong, B.Y. and Sham, L.J., Phys. Rev. 144 (1966) 1.
61. Vosko, S.H., Wilk, L. and Nusair, M., Can. J. Phys. 58 (1980) 1200.
62. Ceperley, D.M. and Alder, B.J., Phys. Rev. Lett. 45 (1980) 566.
63. Schäfer, A., Horn, H. and Ahlrichs, R., J. Chem. Phys. 97 (1992) 2571.
64. Schäfer, A., Huber, C. and Ahlrichs, R., J. Chem. Phys. 100 (1994) 5829.
65. Taken from the Extensible Computational Chemistry Environment Basis Set Database, Version 02/25/04, Molecular Science Computing Facility, Environmental and Molecular Sciences Laboratory, Pacific Northwest Laboratory, P.O. Box 999, Richland, Washington 99352, USA, funded by the U.S. Department of Energy (contract DE-AC06-76RLO). See http://www.emsl.pnl.gov/forms/basisform.html
66. Becke, A.D., J. Chem. Phys. 88 (1988) 2547.
67. Lebedev, V.I. and Laikov, D.N., Dokl. Akad. Nauk 366 (1999) 741
68. [Dokl. Math. 59 (1999) 477].
69. Computational Chemistry List (CCL) Archives: http://www.ccl.net/
70. Salvador, P. and Mayer, I., J. Chem. Phys. 120 (2004) 5046.
71. Karasiev, V.V., Ludeña, E.V. and Artemyev, A.N., Phys. Rev. A 62 (2000) 062510.
72. Korn, G.A. and Korn, T.M., Mathematical Handbook for Scientists and Engineers, McGraw-Hill, NY, 1961.
73. Adamo, C. and Barone, V., J. Chem. Phys. 116 (2002) 5933.