All-electron ab-initio molecular dynamics

Physical Chemistry Chemical Physics

Volumn 2, Issue 10, 2000, Pages 2105-2112

  Krack, Matthias ^a   Parrinello, Michele ^a  

^a MAX PLANCK INSTITUT FÜR FESTKÖRPERFORSCHUNG   (Germany)

Author keywords

[No Author keywords available]

Indexed keywords

ALKANE; RNA; WATER;

ACCURACY; ANALYTIC METHOD; ARTICLE; CALCULATION; CHEMICAL ANALYSIS; ELECTRON; ENERGY; MOLECULAR DYNAMICS; RELIABILITY; VALIDATION PROCESS;

EID: 0034656438     PISSN: 14639076     EISSN: None     Source Type: Journal    
DOI: 10.1039/b001167n     Document Type: Article

References (20)

1. 1 G. Lippert, J. Hutter and M. Parrinello, Mol. Phys., 1997, 92, 477.
2. 2 G. Lippert, J. Hutter and M. Parrinello, Theor. Chem. Acc., 1999, 103, 124.
3. 3 F. Mauri, B. G. Pfrommer and S. G. Louie, Phys. Rev. Lett., 1996, 77, 5300.
4. 4 P. E. Blöchl, Phys. Rev. B, 1994, 50, 17953.
5. 5 G. Galli and M. Parrinello, in Computer Simulations in Materials Science, ed. V. Pontikis and M. Meyer, Proc. NATO ASI, Kluwer Academic, Dordrecht, 1991, p. 283.
6. 6 J. Ihm, A. Zunger and M. L. Cohen, J. Phys. C, 1979, 12, 4409.
7. 7 S. Obara and A. Saika, J. Chem. Phys., 1986, 84, 3963.
8. 8 M. J. Frisch, G. W. Trucks, H. B. Schlegel, P. M. W. Gill, B. G. Johnson, M. A. Robb, J. R. Cheeseman, T. Keith, G. A. Petersson, J. A. Montgomery, K. Raghavachari, M. A. Al-Laham, V. G. Zakrzewski, J. V. Ortiz, J. B. Foresman, C. Y. Peng, P. Y. Ayala, W. Chen, M. W. Wong, J. L. Andres, E. S. Replogle, R. Gomperts, R. L. Martin, D. J. Fox, J. S. Binkley, D. J. Defrees, J. Baker, J. P. Stewart, M. Head-Gordon, C. Gonzalez and J. A. Pople, GAUSSIAN 94, Revision B.2, Gaussian Inc., Pittsburgh, PA, 1995.
9. 9 J. Hutter, P. Carloni and M. Parrinello, J. Am. Chem. Soc., 1996, 118, 8710.
10. 10 A. D. Becke, Phys. Rev. A, 1988, 38, 3098.
11. 11 C. Lee, W. Yang and R. G. Parr, Phys. Rev. B, 1988, 37, 785.
12. 12 B. Miehlich, A. Savin, H. Stoll and H. Preuss, Chem. Phys. Lett., 1989, 157, 200.
13. 13 I. M. L. Billas, C. Massobrio, M. Boero, M. Parrinello, W. Branz, F. Tast, N. Malinowski, M. Heinebrodt and T. P. Martin, J. Chem. Phys., 1999, 111, 6787.
14. 14 K. Laasonen, M. Sprik, M. Parrinello and R. Car, J. Chem. Phys., 1993, 99, 9080.
15. 15 M. Sprik, J. Hutter and M. Parrinello, J. Chem. Phys., 1996, 105, 1142.
16. 16 F. Sim, A. St-Amant, I. Papai and D. R. Salahub, J. Am. Chem. Soc., 1992, 114, 4391.
17. 17 A. K. Soper, F. Bruni and M. A. Ricci, J. Chem. Phys., 1997, 106, 247.
18. 18 M. Schütz, S. Brdarski, P.-O. Widmark, R. Lindh and G. Karlström, J. Chem. Phys., 1997, 107, 4597.
19. 19 S. F. Boys and F. Bernardi, Mol. Phys., 1970, 19, 553.
20. 20 J. G. Bayly, V. B. Kartha and W. H. Stevens, Infrared Phys., 1963, 3, 211.