Ab Initio Molecular Dynamics for Molecules with Variable Numbers of Electrons

Physical Review Letters

Volumn 88, Issue 21, 2002, Pages 4-

  Tavernelli, Ivano ^a   Vuilleumier, Rodolphe ^a   Sprik, Michiel ^a  

^a UNIVERSITY OF CAMBRIDGE   (United Kingdom)

Author keywords

[No Author keywords available]

Indexed keywords

EID: 85038307345     PISSN: 00319007     EISSN: 10797114     Source Type: Journal    
DOI: 10.1103/PhysRevLett.88.213002     Document Type: Article

References (17)

1. R. Car and M. Parrinello, Phys. Rev. Lett. 55, 2471 (1985).
2. B. L. Trout and M. Parrinello, J. Phys. Chem. B 103, 7340 (1999)
3. M. Sprik, Chem. Phys. 258, 139 (2000)
4. P. L. Geissler, C. Dellago, D. Chandler, and J. Hutter, and M. Parrinello, Science 291, 2121 (2001).
5. A. Alavi, P. Hu, T. Deutsch, P. L. Silvestrelli, and J. Hutter, Phys. Rev. Lett. 80, 3650 (1998).
6. J. P. Perdew, R. G. Parr, M. Levy, and J. L. Balduz, Phys. Rev. Lett. 49, 1691 (1982).
7. J. P. Perdew and M. Levy, Phys. Rev. Lett. 51, 1884 (1983).
8. J. P. Perdew, in Density Functional Methods in Physics, R. M. Dreizler and J. Da Providencia, NATO Advanced Study Institutes Ser. B, Vol. 123 (Plenum, New York, 1985).
9. L. Kleinman, Phys. Rev. B 56, 12 042 (1997)
10. Phys. Rev. BL. Kleinman 56, 16 029 (1997).
11. J. P. Perdew and M. Levy, Phys. Rev. B 56, 16 021 (1997).
12. M. E. Casida, Phys. Rev. B 59, 4694 (1999).
13. R. Vuilleumier, M. Sprik, and A. Alavi, J. Mol. Struct. 506, 343 (2000).
14. G. I. Martyna and M. E. Tuckerman, J. Chem. Phys. 110, 2810 (1999).
15. A. Y. Lozovoi, A. Alavi, J. Kohanoff, and R. M. Lynden-Bell, J. Chem. Phys. 115, 1661 (2001).
16. CPMD version 3.3, written by J. Hutter, P. Ballone, M. Bernasconi, P. Focher, E. Fois, St. Goedecker, D. Marx, M. Parrinello, and M. Tuckerman at the MPI für Festkörperforshung and IBM Zurich Research Laboratory.
17. I. Tavernelli and M. Sprik (to be published).