Ab initio molecular dynamics: Concepts, recent developments, and future trends

Proceedings of the National Academy of Sciences of the United States of America

Volumn 102, Issue 19, 2005, Pages 6654-6659

  Iftimie, Radu ^a   Minary, Peter ^b   Tuckerman, Mark E ^c  

^a UNIVERSITÉ DE MONTRÉAL   (Canada)

^b STANFORD UNIVERSITY   (United States)

^c NEW YORK UNIVERSITY   (United States)

Author keywords

[No Author keywords available]

Indexed keywords

AB INITIO CALCULATION; ACCURACY; CONCEPT FORMATION; FORCE; METHODOLOGY; MOLECULAR DYNAMICS; PREDICTION; PRIORITY JOURNAL; REVIEW; STRUCTURE ANALYSIS; TECHNIQUE; TEMPERATURE DEPENDENCE; THEORETICAL MODEL;

BIOPHYSICS; BUTADIENES; COMPUTERS; ELECTRONS; HYDROCHLORIC ACID; MODELS, BIOLOGICAL; MODELS, MOLECULAR; MODELS, STATISTICAL; MODELS, THEORETICAL; MOLECULAR CONFORMATION; SILICON; SOFTWARE; SPECTROPHOTOMETRY, INFRARED; TEMPERATURE; THERMODYNAMICS; WATER;

EID: 18744370478     PISSN: 00278424     EISSN: None     Source Type: Journal    
DOI: 10.1073/pnas.0500193102     Document Type: Review

References (56)

1. Rick, S. W. & Stuart, S. J. (2002) Rev. Comp. Chem. 18, 89-146.
2. Warshel, A. & Weiss, R. M. (1980) J. Am. Chem. Soc. 102, 6218-6226.
3. Marx, D. & Hutter, J. (2000) in Modern Methods and Algorithms of Quantum Chemistry, ed, Grotendorst. J. (Forschungszentrum, Jülich, Germany) John von Neumann-Institut für Computing, Vol. 1, pp. 301-449.
4. Tuckerman, M. E. (2002) J. Phys. B Condens. Matter 14, R1297-R1355.
5. Ono, A., Kamoshida, N., Matsuura, E., Ishukawa, E., Eguchi, T. & Hasegawa, Y. (2003) Phys. Rev. B 67, 201306.
6. Yoshinobu, J., Yamashita, Y., Yasui, F., Mukai, K., Tsuneyuki, K., Akagi, K., Hamaguchi, K., Machida, S., Nagao, M., Sato, T. & Iwatsuki, M. (2001) J. Electron. Spectrosc. Related Phenomena 114, 383-387.
7. Becke, A. D. & Edgecombe, K. E. (1990) J. Chem. Phys. 92, 5397-5403.
8. Hynes, J. T., Kapral, R., Carter, E. A. & Ciccotti, G. (1989) Chem. Phys. Lett. 156, 472-477.
9. Rydberg, H., Dion, M., Jacobson, N., Schröder, E., Hyldgaard, P., Simak, S. I., Langreth, D. C. & Lundqvist, B. I. (2003) Phys. Rev. Lett. 91, 126402.
10. Dion, M., Rydberg, H., Schröder, E., Langreth, D. C. & Lundqvist, B. I. (2004) Phys. Rev. Lett. 92, 246401.
11. Langreth, D. C., Dion, M., Rydberg, H., Schröder, E., Hyldgaard, P. & Lundqvist, B. I. (2005) Int. J. Quant. Chem. 101, 599-610.
12. Car, R. & Parrinello, M. (1985) Phys. Rev. Lett. 55, 2471-2474.
13. Tuckerman, M. E. & Parrinello, M. (1994) J. Chem. Phys. 101, 1302-1315.
14. Grossmann, J. C., Schwegler, E., Draeger, E. W., Gygi, F. & Galli, G. (2004) J. Chem. Phys. 120, 300-311.
15. Martyna, G. J. & Tuckerman, M. E. (1999) 110, 2810-2821.
16. Minary, P., Tuckerman, M. E., Pihakari, K. A. & Martyna, G. J. (2002) J. Chem. Phys. 116, 5351-5362.
17. Minary, P., Morrone, J.A., Martyna, G. J. & Tuckerman, M. E. (2004) J. Chem. Phys. 121, 11949-11956.
18. Lippert, G., Hutter, J. & Parrinello, M. (1997) Mol. Phys. 92, 477-487.
19. Lippert, G., Hutter, J. & Parrinello, M. (1999) Theor. Chem. Acc. 103, 124-140.
20. Liu, Y., Yarne, D. & Tuckerman, M. E. (2003) Phys. Rev. B 68, 125110.
21. Foster, J. M. & Boys, S. F. (1960) Rev. Mod. Phys. 32, 300-302.
22. Marzari, N. & Vanderbilt, D. (1997) Phys. Rev. B 56, 12847-12865.
23. Resta, R. (1998) Phys. Rev. Lett. 80, 1800-1803.
24. Silvestrelli, P. L. (1999) Phys. Rev. B 59, 9703-9706.
25. Berghold, G., Mundy, C. J., Romero, A. H., Hutter, J. & Parrinello, M. (2000) Phys. Rev. B 61, 10040-10048.
26. Wannier, G. H. (1937) Phys. Rev. 52, 191-197.
27. Sharma, M. & Car, R. (2003) Int. J. Quant. Chem. 95, 821-829.
28. Thomas, J. W., Iftimie, R. & Tuckerman, M. E. (2004) Phys. Rev. B 69, 125105.
29. Iftimie, R., Thomas, J. W. & Tuckerman, M. E. (2004) J. Chem. Phys. 120, 2169-2181.
30. Sprik, M. & Ciccotti, G. (1998) J. Chem. Phys. 109, 7737-7744.
31. Putrino, A., Sebastiani, D. & Parrinello, M. (2000) J. Chem. Phys. 113, 7102-7109.
32. Baroni, S., Gianozzi, P. & Testa, A. (1987) Phys. Rev. Lett. 58, 1861-1864.
33. Gonze, X. & Vigneron, J. P. (1989) Phys. Rev. B Condens. Matter 39, 13120-13128.
34. Gonze, X. (1995) Phys. Rev. A At. Mol. Opt. Phys. 52, 1096-1114.
35. Carloni, P., Rothlisberger, U. & Parrinello, M. (2002) Acc. Chem. Res. 35, 455-464.
36. Pimentel, G. C. & McClellan, A. L. (1960) The Hydrogen Bond (Freeman, San Francisco).
37. Maréchal, Y. & Chamel, A. (1996) J. Phys. Chem. 100, 8551-8555.
38. Bertie, J. E. & Eysel, H. H. (1985) Appl. Spectrosc. 39, 392-401.
39. Elsaesser, T. & Bakker, H. J. (2002) Ultrafast Hydrogen Bonding Dynamics and Proton Transfer Processes in the Condensed Phase (Kluwer Academic, Dordrecht, The Netherlands).
40. Grossman, J. C. & Mitas, L. (2005) Phys. Rev. Lett. 94, 045403.
41. Bader, J. S. & Berne, B. J. (1994) J. Chem. Phys. 100, 8359-8366.
42. Gaigeot, M. P. & Sprik, M. (2003) J. Phys. Chem. B 107, 10344-10358.
43. Vadali, R. V., Shi Y., Kumar, S., Kale, L. V., Tuckerman, M.E. & Martyna, G. J. (2004) J. Comp. Chem. 25, 2006-2022.
44. Kale, L. V. & Krishnan, S. (1993) Sigplan Notices 28, 91-108.
45. Becke, A. D. (1998) Phys. Rev. A 38, 3098-3100.
46. Lee, C., Yang, W. & Parr, R. C. (1998) Phys. Rev. B Condens. Matter 37, 785-789.
47. Troullier, N. & Martins, J. L. (1991) Phys. Rev. B Condens. Matter 43, 1993-2006.
48. Teplyakov, A. V., Kong, M. J. & Bent, S. F. (1997) J. Am. Chem. Soc. 119, 11100-11101.
49. Konecny, R. & Doren, D. J. (1997) J. Am. Chem. Soc. 119, 11098-11099.
50. Teage, L. C. & Boland, J. (2003) J. Phys. Chem. B 107, 3820-3823.
51. Teplyakov, A. V., Kong, M. J. & Bent, S. F. (1998) J. Chem. Phys. 108, 4599-4606.
52. Minary, P. & Tuckerman, M. E. (2004) J. Am. Chem. Soc. 126, 13920-13921.
53. Minary, P. & Tuckerman, M. E. (2005) J. Am. Chem. Soc. 127, 1110-1111.
54. Tuckerman, M. E., Yarne, D. A., Samuelson, S. O., Hughes, A. L. & Martyna, G. J. (2000) Comp. Phys. Commun. 128, 333-376.
55. Minary, P., Martyna, G. J. & Tuckerman, M. E. (2003) J. Chem. Phys. 118, 2527-2538.
56. Landemark, E., Karlsson, C. J., Chao, Y. C & Uhrberg, R. I. G. (1992) Phys. Rev. Lett. 69, 1588-1591.