Excitations in photoactive molecules from quantum Monte Carlo

Journal of Chemical Physics

Volumn 121, Issue 12, 2004, Pages 5836-5844

  Schautz, Friedemann ^a   Buda, Francesco ^b   Filippi, Claudia ^a  

^a UNIVERSITEIT LEIDEN   (Netherlands)

^b LEIDEN UNIVERSITY   (Netherlands)

Author keywords

[No Author keywords available]

Indexed keywords

BIOLOGICAL MATERIALS; CHROMOPHORES; ELECTRON ENERGY LEVELS; ISOMERIZATION; MATHEMATICAL MODELS; MOLECULAR STRUCTURE; MONTE CARLO METHODS; PHOTOSENSITIVITY; PROBABILITY DENSITY FUNCTION; QUANTUM THEORY;

BIOMOLECULES; DENSITY FUNCTIONAL THEORY (DFT); PROTONATION; QUANTUM MONTE CARLO (QMC);

ELECTRONIC STRUCTURE;

EID: 5444252576     PISSN: 00219606     EISSN: None     Source Type: Journal    
DOI: 10.1063/1.1777212     Document Type: Article

References (69)

1. B. O. Roos, K. Andersson, M. P. Fülscher, P.-A. Malmqvist, and L. Serrano-Andrés, Advances in Chemical Physics, edited by I. Prigogine and S. A. Rice (Wiley, New York, 1996), pp. 219-331, Vol. XCIII.
2. M. Garavelli, P. Celani, F. Bernardi, M. A. Robb, and M. Qlivucci, J. Am. Chem. Soc. 119, 6891 (1997).
3. R. Gonzalez-Luque, M. Garavelli, F. Bemardi, M. Merchan, M. A. Robb, and M. Olivucci, Proc. Narl. Acad. Sci. U.S.A. 97, 9379 (2000).
4. C. S. Page and M. Olivucci, J. Computt. Chem. 24, 298 (2003).
5. I. Frank, J. Hutter, D. Marx, and M. Parrinello, J. Chem. Phys. 108, 4060 (1998).
6. M. Filatov and S. Shaik, Chem. Phys. Lett. 288, 689 (1998); J. Chem. Pays. 110, 116 (1999).
7. M. Filatov and S. Shaik, Chem. Phys. Lett. 288, 689 (1998); J. Chem. Pays. 110, 116 (1999).
8. C. Molteni, I. Frank, and M. Parrinello, J. Am. Chem. Soc. 121, 12177 (1999); Comput. Mater. Sci. 20, 311 (2001).
9. C. Molteni, I. Frank, and M. Parrinello, J. Am. Chem. Soc. 121, 12177 (1999); Comput. Mater. Sci. 20, 311 (2001).
10. M. E. Casida, in Recent Advances in Density Functional Methods, edited by D. P. Chong (World Scientific, Singapore, 1995), p. 155, Pt. I.
11. Z.-L. Cai, K. Sendt, and J. R. Reimers, J. Chem. Phys. 117, 5543 (2002).
12. A. Dreuw, J. L. Weisman, and M. Head-Gordon, J. Chem. Phys. 119, 2943 (2003).
13. M. Wanko, M. Garavelli, F. Bernardi, T. A. Niehaus, T. Frauenheim, M. Elstaer, J. Chem. Phys. 120, 1674 (2004).
14. W. M. C. Foulkes, L. Mitas, R J. Needs, and G. Rajagopal, Rev. Mod Phys. 73, 33 (2001).
15. J. C. Grossman, M. Rohlfing, L. Mitas, S. G. Louie, and M. L. Cohen, Phys. Rev. Lett. 86, 472 (2001).
16. A. R. Porter, O. K. Al-Mushadani, M. D. Towler, and R. J. Needs, J. Chem. Phys. 114, 7795 (2001); A. R. Porter, M. D. Towler, and R. J. Needs, Phys. Rev. B 64, 035320 (2001).
17. A. R. Porter, O. K. Al-Mushadani, M. D. Towler, and R. J. Needs, J. Chem. Phys. 114, 7795 (2001); A. R. Porter, M. D. Towler, and R. J. Needs, Phys. Rev. B 64, 035320 (2001).
18. A. Puzder, A. J. Williamson, J. C. Grossman, and G. Galli, Phys. Rev. Lett. 88, 097401 (2002); A. J. Williamson, J. C. Grossmaa, R. Q. Hood, A. Puzder, and G. Galli, ibid. 89, 196803 (2002).
19. A. Puzder, A. J. Williamson, J. C. Grossman, and G. Galli, Phys. Rev. Lett. 88, 097401 (2002); A. J. Williamson, J. C. Grossmaa, R. Q. Hood, A. Puzder, and G. Galli, ibid. 89, 196803 (2002).
20. A. Aspuni-Guzik, O. El Akramine, J. C. Grossman, and W. A. Lester, Jr., J. Chem. Phys. 120, 3049 (2004).
21. U. von Batth, Phys. Rev. A 20, 1693 (1979); Phys. Scr. 21, 585 (1980).
22. U. von Batth, Phys. Rev. A 20, 1693 (1979); Phys. Scr. 21, 585 (1980).
23. T. Ziegler, A. Rauk, and B. J. Baerends, Theor. Chim. Acta 43, 261 (1977).
24. O. Gunnarson and R. O. Jones, J. Chem. Phys. 72, 5357 (1980).
25. C. Daul, Int. J. Quantum Chem. 52, 867 (1994).
26. Recently, it was suggested that the original implementation of the ROKS method might not always lead to the minimal energy and a revised algorithm was proposed. See Ref. 25.
27. M. Odelius, D. Laikov, and J. Hutter, J. Mol. Struct.: THEOCHEM 630, 163 (2003).
28. N. L. Doltsinis and D. Marx, Phys. Rev. Lett. 88, 166402 (2002).
29. S. Grimm, C. Nonnenberg, and I. Frank, J. Chera. Phys. 119, 11585 (2003).
30. S. Grimm, C. Nonnenberg, and I. Frank, J. Chem. Phys. 119, 11574 (2003).
31. H. Langer and N. L. Doltsinis, J. Chem. Phys. 118, 5400 (2003).
32. C. Van Callie and R. D. Amos, Chem. Phys. Lett. 317, 159 (2000).
33. F. Furche and R. Ahlrichs, J. Chem. Phys. 117, 7433 (2002).
34. J. Hutter, J. Chem. Phys. 118, 3928 (2003).
35. F. Schautz and C. Filippi, J. Chem. Phys. 120, 10931 (2004).
36. P. J. Reynolds et al., J. Chem. Phys. 77, 5593 (1982); L. Mitas, E. L. Shirley, and D. M. Ceperley, ibid. 95, 3467 (1991); C. J. Umrigar, M. P. Nightingale, and K. J. Runge, ibid. 99, 2865 (1993).
37. P. J. Reynolds et al., J. Chem. Phys. 77, 5593 (1982); L. Mitas, E. L. Shirley, and D. M. Ceperley, ibid. 95, 3467 (1991); C. J. Umrigar, M. P. Nightingale, and K. J. Runge, ibid. 99, 2865 (1993).
38. P. J. Reynolds et al., J. Chem. Phys. 77, 5593 (1982); L. Mitas, E. L. Shirley, and D. M. Ceperley, ibid. 95, 3467 (1991); C. J. Umrigar, M. P. Nightingale, and K. J. Runge, ibid. 99, 2865 (1993).
39. C. J. Umrigar, K. G. Wilson, and J. W. Wilkins, Phys. Rev. Lett. 60, 1719 (1988).
40. If nonlocal pseudopotentials are used, the trial wave function including the Jastrow factor is used to localize the pseudopotential so that the DMC energy will depend on the Jastrow factor.
41. H.-J. Werner and P. J. Knowles, J. Chem. Phys. 82, 5053 (1985); A. Spielfiedel, N. G. Feautrier, P. R. Chambaud, and H. J. Werner, Chem. Phys. Lett. 183, 16 (1991); K. Docken and J. Hinze, J. Chem. Phys. 57, 4928 (1972).
42. H.-J. Werner and P. J. Knowles, J. Chem. Phys. 82, 5053 (1985); A. Spielfiedel, N. G. Feautrier, P. R. Chambaud, and H. J. Werner, Chem. Phys. Lett. 183, 16 (1991); K. Docken and J. Hinze, J. Chem. Phys. 57, 4928 (1972).
43. H.-J. Werner and P. J. Knowles, J. Chem. Phys. 82, 5053 (1985); A. Spielfiedel, N. G. Feautrier, P. R. Chambaud, and H. J. Werner, Chem. Phys. Lett. 183, 16 (1991); K. Docken and J. Hinze, J. Chem. Phys. 57, 4928 (1972).
44. C. Filippi and S. Fahy, J. Chem. Phys. 112, 3523 (2000); F. Schautz and S. Fahy, ibid. 116, 3533 (2002) ; D. Prendergast, D. Bevan, and S. Fahy, Phys. Rev. B 66, 155104 (2002).
45. C. Filippi and S. Fahy, J. Chem. Phys. 112, 3523 (2000); F. Schautz and S. Fahy, ibid. 116, 3533 (2002) ; D. Prendergast, D. Bevan, and S. Fahy, Phys. Rev. B 66, 155104 (2002).
46. C. Filippi and S. Fahy, J. Chem. Phys. 112, 3523 (2000); F. Schautz and S. Fahy, ibid. 116, 3533 (2002) ; D. Prendergast, D. Bevan, and S. Fahy, Phys. Rev. B 66, 155104 (2002).
47. R. Car and M. Parrinello, Phys. Rev. Lett. 55, 2471 (1985).
48. We used the CPMD code, version 3.6, developed by J. Hutter et al., Copyright IBM Corp 1990-2001, Copyright MPI für Festkörperforschnng Stuttgart 1997-2001.
49. A. D. Becke, J. Chem. Phys. 84, 4524 (1986).
50. C. Lee, W. Yang, and R. Parr, Phys. Rev. B 37, 785 (1988).
51. S. Goedecker, M. Teter, and J. Hutter, Phys. Rev. B 54, 1703 (1996).
52. G. J. Martyna and M. E. Tuckerman, J. Chem. Phys. 110, 2810 (1999).
53. We used the code COLUMBUS, release 5.8, developed by H. Lischka, R. Schepard, I. Shavitt et al.: H. Lischka, R. Schepard, F. B. Brown, and L Shavitt, Int. J. Quantum Chem. S15, 91 (1981).
54. C. J. Umrigar and C. Filippi, Cornell Holland Ab-initio Materials Package (CHAMP). The code can be used for finite and extended systems. See http://www.lorentz.leidenuniv.nl/filippi/champ.html
55. We used the code of E. Shirley to generate norm-conserving Hanree-Fock pseudopotential with the construction by D. Vanderbilt. Phys. Rev. B 32, 8412 (1985).
56. M. W. Schmidt et al., J. Comput. Chem. 14, 1347 (1993).
57. C. Filippi and C. J. Umrigar, J. Chem. Phys. 105, 213 (1996); the Jastrow factor is further modified to deal with pseudoatoms and to completely separate the two body from the three-body terms.
58. D. J. Clouthier and D. A. Ramsay, Annu. Rev. Phys. Chem. 34, 31 (1983); and references therein.
59. M. B. Robin, Higher Excited States of Polyatomic Molecules (Academic, New York, 1985), Vol. 3, as cited in Ref. 5.
60. A. Chutjan, J. Chem. Pays. 61, 4279 (1974).
61. P. Jensen and P. R. Bunker, J. Mol. Spectrosc. 94, 114 (1982).
62. S. Hirata and M. Head-Gordon, Chem. Phys. Lett. 314, 291 (1999).
63. S. R. Gwaltney and R. J. Bartlett. Chem. Phys. Lett. 241, 26 (1995).
64. M. R. Hachey, P. J. Bruna, and F. Grein, J. Phys. Chem. 99, 8050 (1995).
65. P. Cronstrand, O. Christiansen, P. Norman, and H. Agrea, Phys. Chem. Chem. Phys. 2, 5357 (2000).
66. M. von Arnim and S. D. Peyerimhoff, Chem. Phys. Lett. 210, 488 (1993).
67. M. Dallos, T. Mutter, H. Lischka, and R. Shepard, J. Chem. Phys. 114, 746 (2001).
68. V. Bonačić-Kautecký and M. Persico, J. Am. Chem. Soc. 105, 3388 (1983).
69. V. Bonačić-Koutecký, Theor. Chim. Acta. 68, 45 (1985).