Time-reversible born-oppenheimer molecular dynamics

Physical Review Letters

Volumn 97, Issue 12, 2006, Pages

  Niklasson, Anders M N ^a,b   Tymczak, C J ^a   Challacombe, Matt ^a  

^a LOS ALAMOS NATIONAL LABORATORY   (United States)

^b ROYAL INSTITUTE OF TECHNOLOGY   (Sweden)

Author keywords

[No Author keywords available]

Indexed keywords

COMPUTER SIMULATION; DEGREES OF FREEDOM (MECHANICS); NONLINEAR OPTICS; PROBABILITY DENSITY FUNCTION; WAVE PROPAGATION;

ADIABATIC PROPAGATION; BORN-OPPENHEIMER MOLECULAR DYNAMICS; ELECTRONIC PROPAGATION; ENERGY DRIFT;

MOLECULAR DYNAMICS;

EID: 33748775457     PISSN: 00319007     EISSN: 10797114     Source Type: Journal    
DOI: 10.1103/PhysRevLett.97.123001     Document Type: Article

References (32)

1. C.C.J. Roothaan, Rev. Mod. Phys. 23, 69 (1951). RMPHAT 0034-6861 10.1103/RevModPhys.23.69
2. P. Hohenberg and W. Kohn, Phys. Rev. 136, B864 (1964). PHRVAO 0031-899X 10.1103/PhysRev.136.B864
3. W. Kohn and L.J. Sham, Phys. Rev. 140, A1133 (1965). PHRVAO 0031-899X 10.1103/PhysRev.140.A1133
4. R. Car and M. Parrinello, Phys. Rev. Lett. 55, 2471 (1985). PRLTAO 0031-9007 10.1103/PhysRevLett.55.2471
5. M.C. Payne, M.P. Teter, D.C. Allan, T.A. Arias, and J.D. Joannopoulos, Rev. Mod. Phys. 64, 1045 (1992). RMPHAT 0034-6861 10.1103/RevModPhys.64.1045
6. D. Marx and J. Hutter, Modern Methods and Algorithms of Quantum Chemistry, edited by, J. Grotendorst, (John von Neumann Institute for Computing, Jülich, Germany, 2000), 2nd ed.
7. H.B. Schlegel, J.M. Millam, S.S. Iyengar, G.A. Voth, A.D. Daniels, G. Scusseria, and M.J. Frisch, J. Chem. Phys. 114, 9758 (2001). JCPSA6 0021-9606 10.1063/1.1372182
8. P. Pulay and G. Fogarasi, Chem. Phys. Lett. 386, 272 (2004). CHPLBC 0009-2614 10.1016/j.cplett.2004.01.069
9. J. Herbert and M. Head-Gordon, Phys. Chem. Chem. Phys. 7, 3269 (2005). PPCPFQ 1463-9076 10.1039/b509494a
10. C. Leforestier, J. Chem. Phys. 68, 4406 (1978). JCPSA6 0021-9606 10.1063/1.435520
11. R.N. Barnett, U. Landman, A. Nitzan, and G. Rajagopal, J. Chem. Phys. 94, 608 (1991). JCPSA6 0021-9606 10.1063/1.460327
12. R.M. Wentzcovitch and J.L. Martins, Solid State Commun. SSCOA4 0038-1098 78, 831 (1991). 10.1016/0038-1098(91)90629-A
13. D.A. Gibson, I.V. Ionova, and E. Carter, Chem. Phys. Lett. 240, 261 (1995). CHPLBC 0009-2614 10.1016/0009-2614(95)00537-E
14. P. Tangney and S. Scandolo, J. Chem. Phys. 116, 14 (2002). JCPSA6 0021-9606 10.1063/1.1423331
15. J.C. Grossman, E. Schwegler, E.W. Draeger, F. Gygi, and G. Galli, J. Chem. Phys. 120, 300 (2004). JCPSA6 0021-9606 10.1063/1.1630560
16. E. Schwegler, J.C. Grossman, F. Gygi, and G. Galli, J. Chem. Phys. 121, 5400 (2004). JCPSA6 0021-9606 10.1063/1.1782074
17. P. Tangney, J. Chem. Phys. 124, 044111 (2006). JCPSA6 0021-9606 10.1063/1.2162893
18. T. Arias, M. Payne, and J. Joannopoulos, Phys. Rev. Lett. 69, 1077 (1992). PRLTAO 0031-9007 10.1103/PhysRevLett.69.1077
19. J. Millan, V. Bakken, W. Chen, L. Hase, and H.B. Schlegel, J. Chem. Phys. 111, 3800 (1999). JCPSA6 0021-9606 10.1063/1.480037
20. C. Raynaud, L. Maron, J.-P. Daudey, and F. Jolibois, Phys. Chem. Chem. Phys. PPCPFQ 1463-9076 6, 4226 (2004). 10.1039/b402163k
21. L. Verlet, Phys. Rev. 159, 98 (1967). PHRVAO 0031-899X 10.1103/PhysRev.159.98
22. R.D. Ruth, IEEE Trans. Nucl. Sci. 30, 2669 (1983). IETNAE 0018-9499
23. A.R. Calderbank, I. Daubechies, W. Sweldens, and B.L. Yeo, Appl. Comput. Harmon. Anal. ACOHE9 1063-5203 5, 332 (1998). 10.1006/acha.1997.0238
24. A.M.N. Niklasson (to be published).
25. M. Challacombe, E. Schwegler, C.J. Tymczak, C.K. Gan, K. Nemeth, V. Weber, A.M.N. Niklasson, and G. Henkelman, computer code MondoSCF v1.0α9, 2001, http://www.t12.lanl.gov/home/mchalla/.
26. P. Pulay, Chem. Phys. Lett. CHPLBC 0009-2614 73, 393 (1980). 10.1016/0009-2614(80)80396-4
27. P. Pulay, J. Comput. Chem. 3, 556 (1982). JCCHDD 0192-8651 10.1002/jcc.540030413
28. S. Goedecker, Rev. Mod. Phys. 71, 1085 (1999). RMPHAT 0034-6861 10.1103/RevModPhys.71.1085
29. E. Forest and R. Ruth, Physica (Amsterdam) D43, 105 (1990). PDNPDT 0167-2789 10.1016/0167-2789(90)90019-L
30. B.J. Leimkuhler and R.D. Skeel, J. Comput. Phys. 112, 117 (1994). JCTPAH 0021-9991 10.1006/jcph.1994.1085
31. D.I. Okunbor, J. Comput. Phys. 120, 375 (1995). JCTPAH 0021-9991 10.1006/jcph.1995.1172
32. G.J. Martyna and M. Tuckerman, J. Chem. Phys. 102, 8071 (1995). JCPSA6 0021-9606 10.1063/1.469006