Linear-scaling first-principles molecular dynamics with plane-waves accuracy

Physical Review B - Condensed Matter and Materials Physics

Volumn 73, Issue 11, 2006, Pages

  Fattebert, J L ^a   Gygi, F ^a,b  

^a LAWRENCE LIVERMORE NATIONAL LABORATORY   (United States)

^b UNIVERSITY OF CALIFORNIA   (United States)

Author keywords

[No Author keywords available]

Indexed keywords

EID: 33645464805     PISSN: 10980121     EISSN: 1550235X     Source Type: Journal    
DOI: 10.1103/PhysRevB.73.115124     Document Type: Article

References (25)

1. S. Bonev, E. Schwegler, T. Ogitsu, and G. Galli, Nature (London) NATUAS 0028-0836 10.1038/nature02968 431, 669 (2004).
2. M. Preuss, W. G. Schmidt, and F. Bechstedt, Phys. Rev. Lett. PRLTAO 0031-9007 10.1103/PhysRevLett.94.236102 94, 236102 (2005).
3. Y.-S. Lee, M. B. Nardelli, and N. Marzari, Phys. Rev. Lett. PRLTAO 0031-9007 10.1103/PhysRevLett.95.076804 95, 076804 (2005).
4. G. Galli, Curr. Opin. Solid State Mater. Sci. COSSFX 1359-0286 10.1016/S1359-0286(96)80114-8 1, 864 (1996).
5. F. Mauri and G. Galli, Phys. Rev. B PRBMDO 0163-1829 10.1103/PhysRevB.50. 4316 50, 4316 (1994).
6. P. Ordejon, D. A. Drabold, R. M. Martin, and M. P. Grumbach, Phys. Rev. B PRBMDO 0163-1829 10.1103/PhysRevB.51.1456 51, 1456 (1995).
7. J. Kim, F. Mauri, and G. Galli, Phys. Rev. B PRBMDO 0163-1829 10.1103/PhysRevB.52.1640 52, 1640 (1995).
8. E. Tsuchida and M. Tsukada, J. Phys. Soc. Jpn. JUPSAU 0031-9015 10.1143/JPSJ.67.3844 67, 3844 (1998).
9. J.-L. Fattebert and F. Gygi, Comput. Phys. Commun. CPHCBZ 0010-4655 162, 24 (2004).
10. G. Galli and M. Parrinello, Phys. Rev. Lett. PRLTAO 0031-9007 10.1103/PhysRevLett.69.3547 69, 3547 (1992).
11. S. Liu, J. Perez-Jorda, and W. Yang, J. Chem. Phys. JCPSA6 0021-9606 10.1063/1.480730 112, 1634 (2000).
12. J.-L. Fattebert and J. Bernholc, Phys. Rev. B PRBMDO 0163-1829 10.1103/PhysRevB.62.1713 62, 1713 (2000).
13. J. R. Chelikowsky, N. Troullier, and Y. Saad, Phys. Rev. Lett. PRLTAO 0031-9007 10.1103/PhysRevLett.72.1240 72, 1240 (1994).
14. E. Hernandez, M. J. Gillan, and C. M. Goringe, Phys. Rev. B PRBMDO 0163-1829 10.1103/PhysRevB.53.7147 53, 7147 (1996).
15. T. Hoshi and T. Fujiwara, J. Phys. Soc. Jpn. JUPSAU 0031-9015 10.1143/JPSJ.66.3710 66, 3710 (1997).
16. A. Mostofi, C. Skylaris, P. Haynes, and M. Payne, Comput. Phys. Commun. CPHCBZ 0010-4655 10.1016/S0010-4655(02)00461-7 147, 788 (2002).
17. A. Nenciu and G. Nenciu, Phys. Rev. B PRBMDO 0163-1829 10.1103/PhysRevB.47.10112 47, 10112 (1993).
18. E. L. Briggs, D. J. Sullivan, and J. Bernholc, Phys. Rev. B PRBMDO 0163-1829 10.1103/PhysRevB.54.14362 54, 14362 (1996).
19. J. P. Perdew, K. Burke, and M. Ernzerhof, Phys. Rev. Lett. PRLTAO 0031-9007 10.1103/PhysRevLett.77.3865 77, 3865 (1996).
20. D. R. Hamann, Phys. Rev. B PRBMDO 0163-1829 10.1103/PhysRevB.40.2980 40, 2980 (1989).
21. M. Fernandez-Serra and E. Artacho, J. Chem. Phys. JCPSA6 0021-9606 10.1063/1.1813431 121, 11136 (2004).
22. F. Leighton, J. Res. Natl. Bur. Stand. JRNBAG 0160-1741 84, 489 (1979).
23. P. L. Silvestrelli and M. Parrinello, Phys. Rev. Lett. PRLTAO 0031-9007 10.1103/PhysRevLett.82.3308 82, 3308 (1999).
24. J. Grossman, E. Schwegler, E. Draeger, F. Gygi, and G. Galli, J. Chem. Phys. JCPSA6 0021-9606 10.1063/1.1630560 120, 300 (2004).
25. F. Gygi, QBOX: A first-principles molecular dynamics simulation program, Lawrence Livermore National Laboratory, 2005.