First hybrid embedding scheme for polar covalent materials using an extended border region to minimize boundary effects on the quantum region

Journal of Chemical Theory and Computation

Volumn 3, Issue 6, 2007, Pages 2290-2300

  Shor, Alexei M ^a   Shor, Elena A Ivanova ^a   Nasluzov, Vladimir A ^a   Vayssilov, Georgi N ^b   Rösch, Notker ^c  

^a INSTITUTE OF CHEMISTRY AND CHEMICAL TECHNOLOGY   (Russian Federation)

^b UNIVERSITY OF SOFIA   (Bulgaria)

^c TECHNICAL UNIVERSITY OF MUNICH   (Germany)

Author keywords

[No Author keywords available]

Indexed keywords

EID: 36649032481     PISSN: 15499618     EISSN: None     Source Type: Journal    
DOI: 10.1021/ct700159k     Document Type: Article

References (49)

1. (a) Sherwood, P.; de Vries, A. H.; Guest, M. F.; Schreckenbach, G.; Catlow, C. R. A.; French, S. A.; Sokol, A. A.; Bromley, S. T.; Thiel, W.; Turner, A. J.; Billeter, S.; Terstegen, F.; Thiel, S.; Kendrich, J.; Rogers, S. C.; Casci, J.; Watson, M.; King, F.; Karlsen, E.; Sjøvoll, M.; Fahmi, A.; Schäfer, A.; Lennartz, C. J. Mol. Struct. Theochem 2003, 632, 1-28.
2. (b) Sauer, J.; Sierka, M. J. Comput. Chem. 2000, 21, 1470-1493.
3. (a) Sherwood, P. In Modern Methods and Algorithms of Quantum Chemistry, NIC Series Volume 1; J. von Neumann Institute for Computing: Julich, 2000; pp 301-449.
4. (b) Sokol, A. A.; Bromley, S. T.; French, S. A.; Catlow, C. R. A.; Sherwood, P. Int. J. Quantum Chem. 2004, 99, 695-712.
5. (a) Nasluzov, V. A.; Rivanenkov, V. V.; Gordienko, A. B.; Neyman, K. M.; Birkenheuer, U.; Rösch, N. J. Chem. Phys. 2001, 115, 8157-8171.
6. (b) Rösch, N.; Nasluzov, V. A.; Neyman, K. M.; Pacchioni, G.; Vayssilov, G. N. In Computational Material Science; Theoretical and Computational Chemistry Series, Leszczynski, J., Ed.; Elsevier: Amsterdam, 2004; Vol. 15, pp 365-448.
7. Vreven, T.; Morokuma, K. J. Comput. Chem. 2000, 21, 1419-1432.
8. (a) Gao, J. L.; Amara, P.; Alhambra, C.; Field, M. J. J. Phys. Chem. A 1998, 102, 4714-4721.
9. (b) Antes, I.; Thiel, W. J. Phys. Chem. A 1999, 103, 9290-9295.
10. Nasluzov, V. A.; Ivanova, E. A.; Shor, A. M.; Vayssilov, G. N.; Birkenheuer, U.; Rösch, N. J. Phys. Chem. B 2003, 107, 2228-2241.
11. Ivanova Shor, E. A.; Shor, A. M.; Nasluzov, V. A.; Vayssilov, G. N.; Rösch, N. J. Chem. Theory Comput. 2005, 1, 459-471.
12. Sulimov, V. B.; Sushko, P. V.; Edwards, A. H.; Shluger, A. L.; Stoneham, A. M. Phys. Rev. B 2002, 66, 024108.
13. Mukhopadhyay, S.; Sushko, P. V.; Stoneham, A. M.; Shluger, A. L. Phys. Rev. B 2005, 71, 235204.
14. (a) Joshi, Y. V.; Thomson, K. T. J. Catal. 2005, 230, 440-463.
15. (b) To, J.; Sherwood, P. Sokol, A. A.; Bush, I. J.; Catlow, C. R. A.; van Dam, H. J. J.; French, S. A.; Guest, M. F. J. Mater. Chem. 2006, 16, 1919-1926.
16. Tuma, C.; Sauer, J. Chem. Phys. Lett. 2004, 387, 388-394.
17. Deka, R. C.; Ivanova Shor, E. A.; Shor, A. M.; Nasluzov, V. A.; Vayssilov, G. N.; Rösch, N. J. Phys. Chem. B 2005, 109, 24304-24310.
18. Dolg, M.; Wedig, U.; Stoll, H.; Preuss, H. J. Chem. Phys. 1987, 86, 866-872.
19. Bergner, A.; Dolg, M.; Küchle, W.; Stoll, H.; Preuss, H. Mol. Phys. 1993, 80, 1431-1441.
20. Stevens, W. J.; Basch, H.; Krauss, M. J. Chem. Phys. 1984, 81, 6026-6033.
21. Van Duijnevelt, F. B. IBM Research report No. RJ; 1971; p 945.
22. Fuentealba, P.; Preuss, H.; Stoll, H.; von Szentpály, L. Chem. Phys. Lett. 1982, 89, 418-422.
23. Nelder, J. A.; Mead, R. Comput. J. 1965, 7, 308-313.
24. 6 (C).
25. Belling, T.; Grauschopf, T.; Krüger, S.; Nörtemann, F.; Staufer, M.; Mayer, M.; Nasluzov, V. A.; Birkenheuer, U.; Hu, A.; Matveev, A. V.; Shor, A. M.; Fuchs-Rohr, M. S. K.; Neyman, K. M.; Ganyushin, D. I.; Kerdcharoen, T.; Woiterski, A.; Gordienko, A. B.; Majumder, S.; Rösch, N. PARAGAUSS version 3.0; Technische Universität München: Garching, Germany, 2004.
26. Belling, T.; Grauschopf, T.; Krüger, S.; Mayer, M.; Nörtemann, F.; Staufer, M.; Zenger, C.; Rösch, N. In High Performance Scientific and Engineering Computing; Lecture Notes in Computational Science and Engineering, Bungartz, H.-J., Durst, F., Zenger, C., Eds.; Springer: Heidelberg, 1999; Vol. 8, pp 441-455.
27. Dunlap, B. I.; Rösch, N. Adv. Quantum Chem. 1990, 21, 317-339.
28. (a) Becke, A. D. Phys. Rev. A 1988, 38, 3098-3100.
29. (b) Perdew, J. P. Phys. Rev. B 1986, 33, 8822-8824; 1986, 34, 7406.
30. (a) Gaussian Basis Sets for Molecular Calculations; Huzinaga, S., Ed.; Elsevier: Amsterdam, 1984.
31. (b) Veillard, A. Theor. Chim. Acta 1968, 12, 405-411.
32. Bär, M. R.; Sauer, J. Chem. Phys. Lett. 1994, 226, 405-412.
33. Gropen, O. J. Comput. Chem. 1987, 8, 982-1003.
34. Vayssilov, G. N.; Gates, B. C.; Rösch, N. Angew. Chem., Int. Ed. 2003, 42, 1391-1394.
35. Vayssilov, G. N.; Rösch, N. Phys. Chem. Chem. Phys. 2005, 7, 4019-4026.
36. Dick, B. G.; Overhauser, A. W. Phys. Rev. B 1958, 112, 90-103.
37. Boys, S. F.; Bernardi, F. Mol. Phys. 1970, 19, 553-566.
38. The structures of the QM model clusters are shown in Figure 2a, b of ref 7.
39. van Bokhoven, J. A.; van der Eerden, A. M. J.; Prins R. J. Am. Chem. Soc. 2004, 126, 4506-4507.
40. (b) Joyner, R. W.; Smith, A. D.; Stockenhuber, M.; van den Berg, M. W. E. Phys. Chem. Chem. Phys. 2004, 6, 5435-5439.
41. Hadjiivanov, K. I.; Vayssilov, G. N. Adv. Catal. 2002, 47, 307-511.
42. Strodel, P.; Neyman, K. M.; Knözinger, H.; Rösch, N. Chem. Phys. Lett. 1995, 240, 547-552.
43. Senchenya, I. N.; Garrone, E.; Ugliengo, P. J. Mol. Struct. Theochem 1996, 368, 93-110.
44. Brand, H. V.; Redondo, A.; Hay, P. J. J. Mol. Catal. A 1997, 121, 45-62.
45. Ugliengo, P.; Busco, C.; Civalleri, B.; Zicovich-Wilson, C. M. Mol. Phys. 2005, 103, 2559-2571.
46. 36 Therefore, results from a more flexible basis set should not necessarily be expected to agree better with experiment.
47. Vayssilov, G. N.; Rösch, N. J. Phys. Chem. B 2004, 108, 180-197.
48. Weber, W. A.; Gates, B. C. J. Phys. Chem. B 1997, 101, 10423-10434.
49. Ivanova Shor, E. A.; Nasluzov, V. A.; Shor, A. M.; Vayssilov, G. N.; Rösch, N. J. Phys. Chem. C 2007, 111, 12340-12351.