Embedding and atomic orbitals hybridization

International Journal of Quantum Chemistry

Volumn 111, Issue 11, 2011, Pages 2602-2619

  Abarenkov, I V ^a   Boyko, M A ^a   Sushko, P V ^b  

^a ST PETERSBURG STATE UNIVERSITY   (Russian Federation)

^b UNIVERSITY COLLEGE LONDON   (United Kingdom)

Author keywords

cluster electronic structure; crystal electronic structure; embedding potential; hybrid orbitals; localized orbitals

Indexed keywords

ATOM DENSITY; ATOMIC ORBITAL; CLUSTER ELECTRONIC STRUCTURE; CLUSTER SELECTION; DENSITY MATRIX; EMBEDDING POTENTIAL; FINITE PART; HYBRID ORBITALS; KEY PROBLEMS; LOCALIZED ORBITALS; NEAREST NEIGHBORS; POINT SYMMETRY; RUTILE CRYSTAL; TIO; UNIT CELLS;

ATOMS; CRYSTALS; DENSITY FUNCTIONAL THEORY; ELECTRONIC PROPERTIES; ELECTRONIC STRUCTURE; OXIDE MINERALS; POINT DEFECTS; QUANTUM CHEMISTRY; QUANTUM THEORY; TITANIUM DIOXIDE;

CRYSTAL ATOMIC STRUCTURE;

EID: 79955825370     PISSN: 00207608     EISSN: 1097461X     Source Type: Journal    
DOI: 10.1002/qua.22820     Document Type: Article

References (41)

1. Kantorovich, L. N., J Phys C: Solid State Phys 1988, 21, 5041.
2. Sauer, J., Chem Rev 1989, 89, 199.
3. Jug, K.; Bredow, T., J Comput Chem 2004, 25, 1551.
4. Lin, H.; Truhlar, D. G., Theor Chem Acc 2007, 117, 185.
5. Pacchioni, G.; Lopez, N.; Illas, F., Faraday Discuss 1999, 114, 209.
6. Casarin, M.; Maccato, C.; Vittadini, A., J Phys Chem B 1998, 102, 10745.
7. Kunz, A. B.; Klein, D. L., Phys Rev B 1978, 17, 4614.
8. Barandiarán, Z.; Seijo, L., J Chem Phys 1988, 89, 5739.
9. Sierka, M.; Sauer, J., Faraday Discuss 1997, 106, 41.
10. Sushko, P. V.; Shluger, A. L.; Catlow, C. R. A., Surf Sci 2000, 450, 153.
11. Sulimov, V. B.; Sushko, P. V.; Edwards, A. H.; Shluger, A. L.; Stoneham, A. M., Phys Rev B 2002, 66, 024108.
12. 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.; Kendrick, J.; Rogers, S. C.; Casci, J.; Watson, M.; King, F.; Karlsen, E.; Sjovoll, M.; Fahmi, A.; Schfer, A.; Lennartz, C., J Mol Struct Theochem 2003, 632, 1.
13. Nasluzov, V. A.; Ivanova, E. A.; Shor, A. M.; Vayssilov, G. N.; Birkenheuer, U.; Rösch, N., J Phys Chem B 2003, 107, 2228.
14. Laino, T.; Mohamed, F.; Laio, A.; Parinello, M., J Chem Theory Comput 2006, 2, 1370.
15. Kästner, J.; Thiel, S.; Senn, H. M.; Sherwood, P.; Thiel, W., J Chem Theory Comput 2007, 3, 1064.
16. Shor, A. M.; Ivanova-Shor, E. A.; Nasluzov, V. A.; Vayssilov, G. N.; Rösch, N., J Chem Theory Comput 2007, 3, 2290.
17. Govind, N.; Sushko, P. V.; Hess, W. P.; Valiev, M.; Kowalski, K., Chem Phys Lett 2009, 470, 353.
18. Moret, M.-E.; Tavernelli, I.; Rothlisberger, U., J Phys Chem B 2009, 113, 7737.
19. Inglesfield, J. E., J Phys C: Solid State Phys 1981, 14, 3795.
20. Wachutka, G.; Fleszar, A.; Maca, F.; Scheffler, M., J Phys Condens Matter 1992, 4, 2831.
21. Fisher, A. J., J Phys C: Solid State Phys 1988, 21, 3229.
22. Ishida, H.; Trioni, M. I., Phys Rev B 2001, 63, 155108.
23. Pisani, C.; Dovesi, R.; Roetti, C.; Cause, M.; Orlando, R.; Casassa, S.; Saunders, V. R., Int J Quant Chem 2000, 77, 1032.
24. Wesolowski, T. A.; Warshel, A., J Phys Chem 1993, 97, 8050.
25. Abarenkov, I. V.; Bulatov, V. L.; Godby, R.; Heine, V.; Payne, M. C.; Souchko, P. V.; Titov, A. V.; Tupitsyn, I. I., Phys Rev B 1997, 56, 1743.
26. Govind, N.; Wang, Y. A.; Carter, E. A., J Chem Phys 1999, 110, 7677.
27. Kluner, T.; Govind, N.; Wang, Y. A.; Carter, E. A., J Chem Phys 2002, 116, 42.
28. Roncero, O.; Zanchet, A.; Villarreal, P.; Aguado, A., J Chem Phys 2009, 131, 234110.
29. Sharifzadeh, S.; Huang, P.; Carter, E. A., Chem Phys Lett 2009, 470, 347.
30. Kantorovich, L. N., J Phys C: Solid State Phys 1988, 21, 5057.
31. Abarenkov, I. V.; Tupitsyn, I. I., J Chem Phys 2001, 115, 1650.
32. Abarenkov, I. V.; Antonova, I. M., Int J Quant Chem 2004, 100, 649.
33. Abarenkov, I. V.; Smelkov, K. V., Int J Quant Chem 2004, 100, 661.
34. Seijo, L.; Barandiarán, Z.; Soler, J. M., Theor Chem Acc 2007, 118, 541.
35. Danyliv, O.; Kantorovich, L.; Cora, F., Phys Rev B 2007, 76, 045107.
36. Abarenkov, I. V., Phys Rev B 2007, 76, 165127.
37. Sushko, P. V.; Abarenkov, I. V., J Chem Theory Comput; in press; Doi: 10.1021/ct900480p.
38. Becke, A. D., J Chem Phys 1993, 98, 5648.
39. Lee, C.; Yang, W.; Parr, R. G., Phys Rev B 1988, 37, 785.
40. Wadt, W. R.; Hay, P. J., J Chem Phys 1985, 82, 284.
41. Reed, A. E.; Weinstock, R. B.; Weinhold, F., J Chem Phys 1985, 83, 735.