Density functional embedding for molecular systems

Chemical Physics Letters

Volumn 421, Issue 1-3, 2006, Pages 16-20

  Iannuzzi, Marcella ^a   Kirchner, Barbara ^b   Hutter, Jürg ^a  

^a UNIVERSITY OF ZURICH   (Switzerland)

^b UNIVERSITY OF BONN   (Germany)

Author keywords

[No Author keywords available]

Indexed keywords

COMPUTER SIMULATION; ELECTRONIC STRUCTURE; KINETIC ENERGY; MOLECULAR DYNAMICS; PHASE CONTROL; PROBABILITY DENSITY FUNCTION;

AMBIENT CONDITIONS; CONDENSED PHASE; MOLECULAR SYSTEMS; SOLVATION SHELL;

EMBEDDED SYSTEMS;

EID: 33644989548     PISSN: 00092614     EISSN: None     Source Type: Journal    
DOI: 10.1016/j.cplett.2005.08.155     Document Type: Article

References (33)

1. D. Marx, and J. Hutter J. Grotendorst Modern Methods and Algorithms of Quantum Chemistry NIC Series vol. 1 2000 FZ Jülich Germany 329 Available from: www.fz-juelich.de/nic-series/Volume1
2. Z. Yu, and W.F. van Gunsteren J. Chem. Phys. 121 2004 9549
3. T.D. Rasmussen, and F. Jensen Mol. Sim. 30 2004 801
4. T. Halgren, and W. Damm Curr. Opin. Struc. Biol. 11 2001 236
5. H. Huber, A. Dyson, and B. Kirchner Chem. Soc. Rev. 28 1999 121
6. B. Kirchner, E. Ermakova, J. Solca, and H. Huber Chem. Eur. J. 4 1998 379
7. P. Hohenberg, and W. Kohn Phys. Rev. 136 1964 B864
8. W. Kohn, and L.J. Sham Phys. Rev. 140 1965 A1133
9. P. Cortona Phys. Rev. B 44 1991 8454
10. M. Pearson, E. Smargiassi, and P.A. Madden J. Phys. Condens. Mat. 5 1993 3221
11. B. Zhou, V.L. Ligneres, and E.A. Carter J. Chem. Phys. 122 2005 044103
12. T.A. Wesolowski J. Chem. Phys. 106 1997 8516
13. T.A. Wesolowski, and A. Warshel J. Phys. Chem. 97 1993 8050
14. J. Neugebauer, M.J. Louwerse, E.J. Baerends, and T.A. Wesolowski J. Chem. Phys. 122 2005 094115
15. D. Bakowies, and W. Thiel J. Phys. Chem. 100 1996 10580
16. M.E. Casida, and T.A. Wesolowski Int. J. Quantum Chem. 96 2004 577
17. G. Lippert, J. Hutter, and M. Parrinello Mol. Phys. 92 1997 477
18. J.R. Trail, and D.M. Bird Phys. Rev. B 62 2000 16402
19. J. VandeVondele, M. Krack, F. Mohamed, M. Parrinello, T. Chassaing, and J. Hutter Comput. Phys. Commun. 167 2005 103
20. S. Goedecker, M. Teter, and J. Hutter Phys. Rev. B 54 1996 1703
21. C. Hartwigsen, S. Goedecker, and J. Hutter Phys. Rev. B 58 1998 3641
22. J. VandeVondele, F. Mohamed, M. Krack, J. Hutter, M. Sprik, and M. Parrinello J. Chem. Phys. 122 2005 014515
23. R.G. Parr, and W. Yang Density-Functional Theory of Atoms and Molecules 1989 Oxford University Press New York
24. H. Lee, C. Lee, and R.G. Parr Phys. Rev. A 44 1991 768
25. J.P. Perdew Phys. Rev. B 33 1986 8822
26. J.P. Perdew, K. Burke, and M. Ernzerhof Phys. Rev. Lett. 77 1996 3865
27. A. Lembarki, and H. Chermette Phys. Rev. A 50 1994 5328
28. A.D. Becke Phys. Rev. A 38 1988 3098
29. C. Lee, W. Yang, and R.G. Parr Phys. Rev. B 37 1988 785
30. S.F. Boys, and F. Bernardi Mol. Phys. 19 1970 553
31. G. Hura, D. Russo, R.M. Glaeser, T. Head-Gordon, M. Krack, and M. Parrinello Phys. Chem. Chem. Phys. 5 2003 1981
32. I.-F.W. Kuo, C.J. Mundy, M.J. McGrath, J.I. Siepmann, J. VandeVondele, M. Sprik, J. Hutter, B. Chen, M.L. Klein, F. Mohamed, M. Krack, and M. Parrinello J. Phys. Chem. B 108 34 2004 12990
33. D. Barker, and M. Sprik Mol. Phys. 101 2003 1183