Gaussian form of effective core potential and response function basis set derived from troullier-martins pseudopotential: Results for Ag and Au

Journal of Physical Chemistry A

Volumn 108, Issue 33, 2004, Pages 6863-6868

  Alkauskas, A ^a   Baratoff, A ^a   Bruder, C ^a  

^a UNIVERSITY OF BASEL   (Switzerland)

Author keywords

[No Author keywords available]

Indexed keywords

ADSORPTION; APPROXIMATION THEORY; COMPUTATIONAL METHODS; CORRELATION METHODS; DEGREES OF FREEDOM (MECHANICS); GROUND STATE; PARAMETER ESTIMATION; PROBABILITY DENSITY FUNCTION;

ATOMIC STATES; CLUSTERS; ELECTRON AFFINITY; PLANE-WAVE CALCULATIONS;

SUPRAMOLECULAR CHEMISTRY;

EID: 4344714430     PISSN: 10895639     EISSN: None     Source Type: Journal    
DOI: 10.1021/jp037648t     Document Type: Article

References (52)

1. Marx, D.; Hutter, J. Ab initio molecular dynamics: theory and application; In Modern Methods and Algorithms of Quantum Chemistry 3, 2nd ed.; Grotendorst J., Ed.; John von Neuman Institute for Computing: Julich, 2000.
2. Tuckermann, M. E. J. Phys. Condens. Mater. 2002, 14, R1297.
3. Fuchs, M.; Bockstedte, M.; Pehlke, E.; Scheffler, M. Phys. Rev. B 1998, 57, 2134.
4. CPMD, J. Hutter et al., Copyright IBM Corp 1990-2001, Copyright MPI fur Festkorperforschung Stuttgart 1997-2001; http://www.cpmd.org.
5. ABINIT, http://www.abinit.org.
6. CASTEP, http://www.tcm.phy.cam.ac.uk/castep.
7. FHI96md, http://www.fhi-berlin.mpg.de/th/fhimd.
8. DaCapo, http://www-ali.cs.umass.edu/DaCapo.
9. PWscf, http://www.pwscf.org.
10. VASP, http://www.cms.mpi.univie.ac.at/vasp.
11. SIESTA, http://www.uam.es/departamentos/ciencias/fismateriac/siesta.
12. ADF, http://www.scm.com.
13. Dolg, M. Effective core potentials; In Modern Methods and Algorithms of Quantum Chemistry 3, 2nd ed.; Grotendorst J., Ed.; John von Neuman Institute for Computing: Julich, 2000.
14. Christiansen, A. P.; Lee, Y. S.; Pitzer, K. S. J. Chem. Phys. 1979, 71, 4445.
15. Hamann, D. R.; Schluter, M.; Chiang, C. Phys. Rev. Lett. 1979, 43, 1494.
16. Hay, P. J.; Wadt, W. R. J. Chem. Phys. 1985, 82, 270.
17. Hay, P. J.; Wadt, W. R. J. Chem. Phys. 1985, 82, 299.
18. Fournier, R. J. Chem. Phys. 2001, 115, 2165.
19. Bauschlicher, C. W.; Ricca, A. Chem. Phys. Lett. 2003, 367, 90.
20. Ricca, A.; Bauschlicher, C. W. Chem. Phys. Lett. 2003, 372, 873.
21. Bertani, V.; Cavallotti, C.; Masi, M.; Carra, S. J. Phys. Chem. A 2000, 104, 11390.
22. Akinaga, Y.; Nakajima, T.; Hirao, K. J. Chem. Phys. 2001, 114, 8555.
23. Doll, K.; Harrison, N. M. Phys. Rev. B 2001, 63, 165410.
24. Doll, K. Phys. Rev. B 2002, 66, 155421.
25. Damle, P. S.; Ghosh, A. W.; Datta, S. Phys. Rev. B 2001, 64, 201403.
26. Heurich, J.; Cuevas, J. C.; Wenzel, W.; Schon, G. Phys. Rev. Lett. 2002, 88, 256803.
27. Bauschlicher, C. W.; Ricca, A.; Mingo, N.; Lawson, J. Chem. Phys. Lett. 2003, 372, 723.
28. Xue, Y. Q.; Ratner, M. A. Phys. Rev. B 2003, 68, 115406.
29. Georgakaki, I. P.; Thomson, L. M.; Lyon, E. J.; Hall, M. B.; Darensbourg, M. Y. Coord. Chem. Rev. 2003, 238, 255.
30. Joubert, L.; Maldivi, P. J. Phys. Chem. A 2001, 105, 9068.
31. Mitric, R.; Hartmann, M.; Stanca, B.; Bonacic-Koutecky, V.; Fantucci, P. J. Phys. Chem. A 2001, 105, 8892.
32. Bonacic-Koutecky, V.; Burda, J.; Mitric, R.; Ge, M.; Zampella, G.; Fantucci, P. J. Chem. Phys. 2002, 117, 3120.
33. Bonacic-Koutecky, V.; Pittner, V.; Bairon, M.; Fantucci, P. J. Chem. Phys. 1999, 110, 3876.
34. Dolg, M.; Wedig, U.; Stoll, H.; Preuss, H. J. Chem. Phys. 1987, 86, 866.
35. Andrae, D.; Haussermann, U.; Dolg, M.; Stoll, H.; Preuss, H. Theor. Chim. Acta 1990, 77, 123.
36. Basch, H. J. Am. Chem. Soc. 1981, 103, 4657.
37. Stevens, W. J.; Krauss, M.; Basch, H.; Jasien, P. G. Can. J. Chem. 1992, 70, 612.
38. Lippert, G.; Hutter, J.; Ballone, P.; Parrinello, M. J. Phys. Chem. 1996, 100, 6231.
39. Parr, R. G.; Pearson, R. G. J. Am. Chem. Soc. 1983, 105, 7512.
40. Frisch, M. J.; et al. Gaussian 03, revision B.01; Gaussian, Inc.: Pittsburgh, 2003.
41. Troullier, N.; Martins, J. L. Phys. Rev. B 1991, 43, 1993.
42. Fuchs, M.; Scheffler, M. Comput. Phys. Commun. 1999, 119, 67.
43. Becke, A. D. Phys. Rev. A 1988, 38, 3098.
44. Lee, C.; Yang, W.; Parr, R. G. Phys. Rev. B 1988, 37, 758.
45. Hehre, W. J.; Radom, L.; Schleyer, P. v. R.; Pople, J. A. Ab initio molecular orbital theory; Wiley: New York, 1986.
46. Davidson, E. R.; Feller, D. Chem. Rev. 1986, 86, 681.
47. Jensen, F. Introduction to computational chemistry; Wiley: Chichester, U.K., 2001.
48. Anglada, E.; Soler, J. M.; Junquera, J.; Artacho, E. Phys. Rev. B 2002, 66, 205101.
49. Papaconstantopoulos, D. A. Handbook of the band structure of elemental solids; Plenum: New York, 1986.
50. Grace, http://plasma-gate.weizmann.ac.il/Grace.
51. Koch, W.; Holthausen, M. C. A Chemist's Guide to Density Functional Theory; Wiley-VCH: Weinheim, 2001.
52. Schwerdtfeger, P.; McFeaters, J. S.; Liddell, M. J.; Hrusak, J.; Schwarz, H. J. Chem. Phys. 1995, 103, 245.