Excited states of methylene from quantum Monte Carlo

Journal of Chemical Physics

Volumn 131, Issue 12, 2009, Pages

  Zimmerman, Paul M ^a   Toulouse, Julien ^b   Zhang, Zhiyong ^a   Musgrave, Charles B ^c   Umrigar, C J ^d  

^a Stanford University   (United States)

^b LABORATOIRE DE CHIMIE THÉORIQUE   (France)

^c University of Colorado   (United States)

^d Laboratory of Atomic and Solid State Physics and Cornell Center for Materials Research   (United States)

Author keywords

[No Author keywords available]

Indexed keywords

ADIABATIC EXCITED STATE; COMPLETE ACTIVE SPACE; DIFFUSION MONTE CARLO METHOD; ELECTRON EXCITATIONS; FIRST EXCITED STATE; PSEUDOPOTENTIALS; QUANTUM MONTE CARLO; SLATER DETERMINANTS; VARIATIONAL MONTE CARLO;

EXCITATION ENERGY; EXCITED STATES; WAVE FUNCTIONS;

MONTE CARLO METHODS;

EID: 70349616649     PISSN: 00219606     EISSN: None     Source Type: Journal    
DOI: 10.1063/1.3220671     Document Type: Article

References (44)

1. W. M. C. Foulkes, L. Mitas, R. J. Needs, and G. Rajagopal, Rev. Mod. Phys. 0034-6861 73, 33 (2001). 10.1103/RevModPhys.73.33
2. Quantum Monte Carlo Methods in Physics and Chemistry, NATO ASI Ser. C 525, edited by, M. P. Nightingale, and, C. J. Umrigar, (Kluwer, Dordrecht, 1999).
3. S. Zhang and H. Krakauer, Phys. Rev. Lett. 0031-9007 90, 136401 (2003). 10.1103/PhysRevLett.90.136401
4. D. M. Ceperley and B. Bernu, J. Chem. Phys. 0021-9606 89, 6316 (1988). 10.1063/1.455398
5. M. P. Nightingale and V. Melik-Alaverdian, Phys. Rev. Lett. 0031-9007 87, 043401 (2001). 10.1103/PhysRevLett.87.043401
6. F. Schautz and C. Filippi, J. Chem. Phys. 0021-9606 120, 10931 (2004). 10.1063/1.1752881
7. F. Schautz, F. Buda, and C. Filippi, J. Chem. Phys. 0021-9606 121, 5836 (2004). 10.1063/1.1777212
8. F. Cordova, L. J. Doriol, A. Ipatov, M. E. Casida, C. Filippi, and A. Vela, J. Chem. Phys. 0021-9606 127, 164111 (2007). 10.1063/1.2786997 (Pubitemid 350094832)
9. E. Tapavicza, I. Tavernelli, U. Rothlisberger, C. Filippi, and M. E. Casida, J. Chem. Phys. 0021-9606 129, 124108 (2008). 10.1063/1.2978380
10. C. Filippi, M. Zaccheddu, and F. Buda, J. Chem. Theory Comput. 5, 2074 (2009).
11. W. Purwanto, S. Zhang, and H. Krakauer, J. Chem. Phys. 0021-9606 130, 094107 (2009). 10.1063/1.3077920
12. J. Toulouse and C. J. Umrigar, J. Chem. Phys. 0021-9606 126, 084102 (2007). 10.1063/1.2437215 (Pubitemid 46355599)
13. C. J. Umrigar, J. Toulouse, C. Filippi, S. Sorella, and R. G. Hennig, Phys. Rev. Lett. 0031-9007 98, 110201 (2007). 10.1103/PhysRevLett.98.110201 (Pubitemid 46434400)
14. J. Toulouse and C. J. Umrigar, J. Chem. Phys. 0021-9606 128, 174101 (2008). 10.1063/1.2908237 (Pubitemid 351644876)
15. J. C. Grossman, M. Rohlfing, L. Mitas, S. G. Louie, and M. L. Cohen, Phys. Rev. Lett. 0031-9007 86, 472 (2001). 10.1103/PhysRevLett.86.472 (Pubitemid 32136485)
16. A. Aspuru-Guzik, O. E. Akramine, J. C. Grossman, and W. A. Lester, J. Chem. Phys. 0021-9606 120, 3049 (2004). 10.1063/1.1646356
17. N. D. Drummond, A. J. Williamson, R. J. Needs, and G. Galli, Phys. Rev. Lett. 0031-9007 95, 096801 (2005). 10.1103/PhysRevLett.95.096801 (Pubitemid 41505822)
18. M. L. Tiago, P. R. C. Kent, R. Q. Hood, and F. A. Reboredo, J. Chem. Phys. 0021-9606 129, 084311 (2008). 10.1063/1.2973627
19. T. Bouabca, N. B. Amor, D. Maynau, and M. Caffarel, J. Chem. Phys. 0021-9606 130, 114107 (2009). 10.1063/1.3086023
20. A. Scemama and C. Filippi, Phys. Rev. B 0163-1829 73, 241101 (2006). 10.1103/PhysRevB.73.241101 (Pubitemid 43882716)
21. P. J. Reynolds, M. Dupuis, and W. A. Lester, J. Chem. Phys. 0021-9606 82, 1983 (1985). 10.1063/1.448381
22. H. F. Schaefer, Science 0036-8075 231, 1100 (1986). 10.1126/science.231. 4742.1100
23. P. Jensen and P. R. Bunker, J. Chem. Phys. 0021-9606 89, 1327 (1988). 10.1063/1.455184
24. A. Alijah and G. Duxbury, Mol. Phys. 0026-8976 70, 605 (1990). 10.1080/00268979000102621
25. N. L. Doltsinis and P. J. Knowles, J. Chem. Soc., Faraday Trans. 0956-5000 93, 2025 (1997). 10.1039/a700727b
26. C. D. Sherrill, M. L. Leininger, T. J. V. Huis, and H. F. Schaefer, J. Chem. Phys. 0021-9606 108, 1040 (1998). 10.1063/1.475465
27. L. V. Slipchenko and A. I. Krylov, J. Chem. Phys. 0021-9606 117, 4694 (2002). 10.1063/1.1498819 (Pubitemid 35055921)
28. J. R. Flores and R. J. Gdanitz, J. Chem. Phys. 0021-9606 230, 377 (1994).
29. P. Piecuch, X. Li, and J. Paldus, Chem. Phys. Lett. 230, 377 (1994).
30. R. K. Chaudhuri, K. F. Freed, and G. Hose, P. Piecuch, M. Wloch, S. Chatttopadhyay, D. Mukherjee, Z. Rolik, A. Szabados, G. Toth, and P. R. Surjan J. Chem. Phys. 122, 134105 (2005).
31. M. Wloch, J. R. Gour, and P. Piecuch, J. Chem. Phys. A 111, 11359 (2007).
32. 2, depends just on whether the molecule is in the y-z or the x-z plane.
33. X. Li and J. Paldus, J. Chem. Phys. 0021-9606 129, 174101 (2008). 10.1063/1.2999560
34. M. R. Silva-Junior, M. Schreiber, S. P. A. Sauer, and W. Thiel, Chem. Phys. 0301-0104 129, 104103 (2008).
35. The basis we used is large enough that exponent optimization does not significantly change the energy or its fluctuations, but for smaller basis sets we have obtained significant improvements by optimizing the basis exponents.
36. M. W. Schmidt, K. K. Baldridge, J. A. Boatz, S. T. Elbert, M. S. Gordon, J. H. Jensen, S. Koseki, N. Matsunaga, K. A. Nguyen, S. J. Su, T. L. Windus, M. Dupuis, and J. A. Jr.Montgomery, J. Comput. Chem. 0192-8651 14, 1347 (1993). 10.1002/jcc.540141112
37. I. Ema, J. M. García de la Vega, G. Ramírez, R. López, J. F. Rico, H. Meissner, and J. Paldus, J. Comput. Chem. 0192-8651 24, 859 (2003). 10.1002/jcc.10227
38. M. Burkatzki, C. Filippi, and M. Dolg, J. Chem. Phys. 0021-9606 126, 234105 (2007). 10.1063/1.2741534 (Pubitemid 47141464)
39. CHAMP, a quantum Monte Carlo program written by C. J. Umrigar, C. Filippi and J. Toulouse, URL http://pages.physics.cornell.edu/cyrus/champ.html.
40. C. J. Umrigar, Phys. Rev. Lett. 0031-9007 71, 408 (1993). 10.1103/PhysRevLett.71.408
41. C. J. Umrigar, M. P. Nightingale, and K. J. Runge, J. Chem. Phys. 0021-9606 99, 2865 (1993). 10.1063/1.465195
42. M. M. Hurley and P. A. Christiansen, J. Chem. Phys. 0021-9606 86, 1069 (1987) 10.1063/1.452294; B. L. Hammond, P. J. Reynolds, and W. A. Lester, Jr., J. Chem. Phys. 0021-9606 87, 1130 (1987) 10.1063/1.453345; L. Mitas, E. L. Shirley, and D. M. Ceperley, J. Chem. Phys. 0021-9606 95, 3467 (1991). 10.1063/1.460849
43. D. Woon and T. Dunning, J. Chem. Phys. 0021-9606 103, 4572 (1995). 10.1063/1.470645
44. The experimental results of Alijah and Duxbury (1.411 eV) are corrected to remove zero-point energy by the FCI/TZ2P results of Sherrill (0.004 eV).