Communication: Favorable dimensionality scaling of rectangular collocation with adaptable basis functions up to 7 dimensions

Journal of Chemical Physics

Volumn 139, Issue 5, 2013, Pages

  Manzhos, Sergei ^a   Chan, Matthew ^b   Carrington Jr , Tucker ^c  

^a NATIONAL UNIVERSITY OF SINGAPORE   (Singapore)

^b MCMASTER UNIVERSITY   (Canada)

^c QUEEN S UNIVERSITY   (Canada)

Author keywords

[No Author keywords available]

Indexed keywords

AB INITIO CALCULATIONS; ANATASE TIO; BASIS FUNCTIONS; COLLOCATION METHOD; DINGER EQUATION; PARAMETERIZED; POTENTIAL SURFACES;

TITANIUM DIOXIDE;

FUNCTIONS;

EID: 84903365387     PISSN: 00219606     EISSN: None     Source Type: Journal    
DOI: 10.1063/1.4817182     Document Type: Article

References (30)

1. Y. Qiu, J. Z. H. Zhang, and Z. Bačić, J. Chem. Phys. 108, 4804 (1998). 10.1063/1.475891
2. M. J. Bramley and T. Carrington Jr., J. Chem. Phys. 99, 8519 (1993). 10.1063/1.465576
3. Y. Wang, B. J. Braams, J. M. Bowman, S. Carter, and D. P. Tew, J. Chem. Phys. 128, 224314 (2008). 10.1063/1.2937732
4. H.-G. Yu and J. T. Muckerman, J. Mol. Spectrosc. 214, 11 (2002). 10.1006/jmsp.2002.8569
5. O. Vendrell, F. Gatti, and H.-D. Meyer, J. Chem. Phys. 131, 034308 (2009). 10.1063/1.3183166
6. J. C. Tremblay and T. Carrington Jr., J. Chem. Phys. 125, 094311 (2006). 10.1063/1.2234480
7. J. Bowman, T. Carrington Jr., and H.-D. Meyer, Mol. Phys. 106, 2145 (2008). 10.1080/00268970802258609
8. R. Dawes and T. Carrington Jr., J. Chem. Phys. 122, 134101 (2005). 10.1063/1.1863935
9. X.-G. Wang and T. Carrington Jr., J. Chem. Phys. 119, 101 (2003). 10.1063/1.1574016
10. X.-G. Wang and T. Carrington Jr., J. Chem. Phys. 129, 234102 (2008). 10.1063/1.3027825
11. A. Viel and C. Leforestier, J. Chem. Phys. 112, 1212 (2000). 10.1063/1.480674
12. H.-G. Yu, J. Chem. Phys. 117, 8190 (2002). 10.1063/1.1511721
13. G. Avilaand and T. Carrington Jr., J. Chem. Phys. 131, 174103 (2009). 10.1063/1.3246593
14. E. Mátyus, J. Šimunek, and A. G. Császár, J. Chem. Phys. 131, 074106 (2009). 10.1063/1.3187528
15. D. Lauvergnat and A. Nauts, " Quantum dynamics with sparse grids: A combination of Smolyak scheme and cubature. Application to methanol in full dimensionality.," Spectrochim. Acta, Part A (in press). 10.1016/j.saa.2013.05.068
16. S. F. Boys, Proc. R. Soc. London, Ser. A 309, 195 (1969). 10.1098/rspa.1969.0037
17. W. Yang and A. C. Peet, Chem. Phys. Lett. 153, 98 (1988). 10.1016/0009-2614(88)80139-8
18. M. Chan, K. Yamashita, T. Carrington, and S. Manzhos, Mater. Res. Soc. Symp. Proc. 1484 (2012). 10.1557/opl.2012.1623
19. M. Chan, T. Carrington, and S. Manzhos, Phys. Chem. Chem. Phys. 15, 10028 (2013). 10.1039/c3cp00065f
20. C. Anselmi, E. Mosconi, M. Pastore, E. Ronca, and F. De Angelis, Phys. Chem. Chem. Phys. 14, 15963 (2012). 10.1039/c2cp43006a
21. I. M. Sobol, USSR Comput. Math. Math. Phys. 7, 86 (1967). 10.1016/0041-5553(67)90144-9
22. J. M. Soler, E. Artacho, J. D. Dale, A. Garcia, J. Junquera, P. Ordejon, and D. Sanchez-Portal, J. Phys. Condens. Matter 14, 2745 (2002). 10.1088/0953-8984/14/11/302
23. J. P. Perdew, K. Burke, and M. Ernzerhoff, Phys. Rev. Lett. 77, 3865 (1996). 10.1103/PhysRevLett.77.3865
24. N. Troullier and J. L. Martins, Phys. Rev. B 43, 1993 (1991). 10.1103/PhysRevB.43.1993
25. G. H. Peslherbe and W. L. Hase, J. Phys. Chem. A 104, 10556 (2000). 10.1021/jp0012146
26. E. Kauppi, J. Chem. Phys. 105, 7986 (1996). 10.1063/1.472713
27. G. M. Chaban, J. O. Jung, and R. B. Gerber, J. Chem. Phys. 111, 1823 (1999). 10.1063/1.479452
28. G. Rauhut, J. Chem. Phys. 121, 9313 (2004). 10.1063/1.1804174
29. D. M. Benoit, J. Chem. Phys. 125, 244110 (2006). 10.1063/1.2423006
30. I. S. Ulusoy, Y. Scribano, D. M. Benoit, A. Tschetschetkin, N. Maurer, B. Koslowski, and P. Ziemann, Phys. Chem. Chem. Phys. 13, 612 (2011). 10.1039/c0cp01289k