Curvy-steps approach to constraint-free extended-Lagrangian ab initio molecular dynamics, using atom-centered basis functions: Convergence toward Born-Oppenheimer trajectories

Journal of Chemical Physics

Volumn 121, Issue 23, 2004, Pages 11542-11556

  Herbert, John M ^a   Head Gordon, Martin ^a  

^a UNIVERSITY OF CALIFORNIA   (United States)

Author keywords

[No Author keywords available]

Indexed keywords

DIATOMIC MOLECULES; ELECTRON DENSITY MATRIX; ELECTRONIC ENERGY; PARAMETRIZATION;

ALGORITHMS; ATOMS; COMPUTER SIMULATION; ITERATIVE METHODS; LAGRANGE MULTIPLIERS; TRAJECTORIES;

MOLECULAR DYNAMICS;

EID: 11144248876     PISSN: 00219606     EISSN: None     Source Type: Journal    
DOI: 10.1063/1.1814934     Document Type: Article

References (50)

1. R. Car and M. Parrinello, Phys. Rev. Lett. 55, 2471 (1985).
2. D. K. Remler and P. A. Madden, Mol. Phys. 70, 921 (1990).
3. M. C. Payne, M. P. Teter, D. C. Allan, T. A. Arias, and J. D. Joannopoulos, Rev. Mod. Phys. 64, 1045 (1992).
4. D. Marx and J. Hutter, in Modern Methods and Algorithms of Quantum Chemistry, NIC Series vol. 3, 2nd ed., edited by J. Grotendorst (John von Neumann Institute for Computing, Jülich, Germany, 2000) p. 329.
5. U. Rothlisberger, Comput. Chem. (Oxford) 6, 33 (2001).
6. M. E. Tuckerman, J. Phys.: Condens. Matter 14, R1297 (2002).
7. P. Pulay, Mol. Phys. 17, 197 (1969).
8. M. E. Tuckerman and M. Parrinello, J. Chem. Phys. 101, 1316 (1994).
9. J. Hutter, M. E. Tuckerman, and M. Parrinello, J. Chem. Phys. 102, 859 (1995).
10. Y. Shao, C. Saravanan, M. Head-Gordon, and C. A. White, J. Chem. Phys. 118, 6144 (2003).
11. M. Head-Gordon, Y. Shao, C. Saravanan, and C. A. White, Mol. Phys. 101, 37 (2003).
12. A. Edelman, T. A. Arias, and S. Smith, SIAM J. Matrix Anal. Appl. 20, 303 (1998).
13. H. B. Schlegel, J. M. Millam, S. S. Iyengar, G. A. Voth, A. D. Daniels, G. E. Scuseria, and M. J. Frisch, J. Chem. Phys. 114, 9758 (2002).
14. S. S. Iyengar, H. B. Schlegel, J. M. Millam, G. A. Voth, G. E. Scuseria, and M. J. Frisch, J. Chem. Phys. 115, 10291 (2002).
15. H. B. Schlegel, S. S. Iyengar, X. Li, J. M. Millam, G. A. Voth, G. E. Scuseria, and M. J. Frisch, J. Chem. Phys. 117, 8694 (2002).
16. S. S. Iyengar, H. B. Schlegel, G. A. Voth, J. M. Millam, G. E. Scuseria, and M. J. Frisch, Isr. J. Chem. 42, 191 (2002).
17. R. McWeeny, Rev. Mod. Phys. 32, 335 (1960).
18. R. Pino and G. E. Scuseria, Chem. Phys. Lett. 360, 117 (2002).
19. P. Tangney and S. Scandolo, J. Chem. Phys. 116, 14 (2002).
20. V. Wathelet, B. Champagne, D. H. Mosley, J.-M. André, and S. Massidda, Chem. Phys. Lett. 275, 506 (1997).
21. V. Wathelet, B. Champagne, D. H. Mosley, É. A. Perpète, and J.-M. André, J. Mol. Struct.: THEOCHEM 425, 95 (1998).
22. G. Chaban, M. W. Schmidt, and M. S. Gordon, Theor. Chem. Acc. 97, 88 (1997).
23. H. Larsen, J. Olsen, P. Jørgensen, and T. Helgaker, J. Chem. Phys. 115, 9685 (2001).
24. T. van Voorhis and M. Head-Gordon, Mol. Phys. 100, 1713 (2002).
25. J. M. Herbert and J. E. Harriman, J. Chem. Phys. 118, 10835 (2003).
26. W. Liang and M. Head-Gordon, J. Chem. Phys. 120, 10379 (2004).
27. J. Hutter, M. Parrinello, and S. Vogel, J. Chem. Phys. 101, 3862 (1994).
28. M. Frisch, M. Head-Gordon, and J. Pople, Chem. Phys. 141, 189 (1990).
29. C. Ochsenfeld and M. Head-Gordon, Chem. Phys. Lett. 270, 399 (1997).
30. M. E. Tuckerman and M. Parrinello, J. Chem. Phys. 101, 1302 (1994).
31. D. Raczkowski, C. Y. Fong, P. A. Schultz, R. A. Lippert, and E. B. Stechel, Phys. Rev. B 64, 155203 (2001).
32. M. P. Allen and D. J. Tildesley, Computer Simulation of Liquids (Oxford University Press, New York, 1987).
33. M. Challacombe, J. Chem. Phys. 110, 2332 (1999).
34. M. Benzi, J. K. Cullum, and M. Tůma, SIAM J. Sci. Comput. (USA) 22, 1318 (2001).
35. M. Benzi, R. Kouhia, and M. Tůma, Comput. Methods Appl. Mech. Eng. 190, 6533 (2001).
36. F. Tassone, F. Mauri, and R. Car, Phys. Rev. B 50, 10561 (1994).
37. T. Frenkel, The Geometry of Physics (Cambridge University Press, Cambridge, UK, 1997).
38. In Ref. 12, a quotient representation of the Grassmann manifold is em ployed, which affords a different form for tangent vectors. The quotient representation is germane when molecular orbitals are used in the electronic structure calculation, whereas a projection-operator representation is appropriate for density matrix-based SCF calculations.
39. J. Kong, C. A. White, A. I. Krylov et al., J. Comput. Chem. 21, 1532 (2000).
40. S. Chawla and G. A. Voth, J. Chem. Phys. 108, 4697 (1998).
41. W. J. Stevens, M. Krauss, and H. Basch, J. Chem. Phys. 81, 6026 (1984).
42. D. A. Gibson and E. A. Carter, J. Phys. Chem. 97, 13429 (1993).
43. P. Pulay and G. Fogarasi, Chem. Phys. Lett. 386, 272 (2004).
44. G. Pastore, E. Smargiassi, and F. Buda, Phys. Rev. A 44, 6334 (1991).
45. J. C. Grossman, E. Schwegler, E. W. Draeger, F. Gygi, and G. Galli, J. Chem. Phys. 120, 300 (2004).
46. E. Schwegler, J. C. Grossman, F. Gygi, and G. Galli, J. Chem. Phys. 121, 5400 (2004).
47. I.-F. W. Kuo, C. J. Mundy, M. J. McGrath et al., J. Phys. Chem. B 108, 12990 (2004).
48. M. Tuckerman, B. J. Berne, and G. J. Martyna, J. Chem. Phys. 97, 1990 (1992).
49. A. D. Becker, J. Chem. Phys. 98, 5648 (1993); P. J. Stephens, J. F. Devlin, C. F. Chabalowski, and M. J. Frisch, J. Phys. Chem. 98, 11623 (1994).
50. A. D. Becker, J. Chem. Phys. 98, 5648 (1993); P. J. Stephens, J. F. Devlin, C. F. Chabalowski, and M. J. Frisch, J. Phys. Chem. 98, 11623 (1994).