Multiconfiguration time-dependent Hartree-Fock treatment of electronic and nuclear dynamics in diatomic molecules

Physical Review A - Atomic, Molecular, and Optical Physics

Volumn 83, Issue 6, 2011, Pages

  Haxton, D J ^a   Lawler, K V ^a   McCurdy, C W ^a,b  

^a LAWRENCE BERKELEY NATIONAL LABORATORY   (United States)

^b Departments of Applied Science and Chemistry   (United States)

Author keywords

[No Author keywords available]

Indexed keywords

BORN-OPPENHEIMER APPROXIMATION; DIATOMIC MOLECULES; DIATOMICS; ELECTRONIC MOTIONS; INTERNUCLEAR DISTANCES; MODEL INTERACTION; MULTICONFIGURATION; NONRELATIVISTIC; NUCLEAR DYNAMICS; ORBITALS; PHOTOIONIZATION CROSS SECTION; PRACTICAL SOLUTIONS; PROLATE SPHEROIDAL COORDINATES; SHORT PULSE; TIME-DEPENDENT HARTREE-FOCK; WORKING EQUATIONS;

ELECTROMAGNETIC FIELDS; MOLECULAR PHYSICS; WAVE FUNCTIONS;

HARTREE APPROXIMATION;

EID: 79961070777     PISSN: 10502947     EISSN: 10941622     Source Type: Journal    
DOI: 10.1103/PhysRevA.83.063416     Document Type: Article

References (71)

1. F. Krausz and M. Ivanov, Rev. Mod. Phys. RMPHAT 0034-6861 10.1103/RevModPhys.81.163 81, 163 (2009).
2. T. Sekikawa, A. Kosuge, T. Kanai, and S. Watanabe, Nature (London) NATUAS 0028-0836 10.1038/nature03108 432, 605 (2004). (Pubitemid 39626263)
3. V. Ayvazyan, Eur. Phys. J. D EPJDF6 1434-6060 10.1140/epjd/e2005-00308-1 37, 297 (2006). (Pubitemid 43146360)
4. J. Ullrich, R. Moshammer, A. Dorn, R. Doerner, L. Schmidt, and H. Schmidt-Bocking, Rep. Prog. Phys. RPPHAG 0034-4885 10.1088/0034-4885/66/9/203 66, 143 (2003). (Pubitemid 37240647)
5. M. Lesius, V. Blanchet, M. Ivanov, and A. Stolow, J. Chem. Phys. JCPSA6 0021-9606 10.1063/1.1487823 117, 1575 (2002). (Pubitemid 34923907)
6. S. Tanaka and S. Mukamel, Phys. Rev. Lett. PRLTAO 0031-9007 10.1103/PhysRevLett.89.043001 89, 043001 (2002).
7. A. M. Virshup, C. Punwong, T. V. Pogorelov, B. A. Lindquist, C. Ko, and T. J. Martinez, J. Phys. Chem. B JPCBFK 1520-6106 10.1021/jp8073464 113, 3280 (2009).
8. Y. Arasaki, K. Takatsuka, K. Wang, and V. McKoy, J. Chem. Phys. JCPSA6 0021-9606 10.1063/1.3369647 132, 124307 (2010).
9. H. Hudock, B. Levine, A. Thompson, H. Satzger, D. Townsend, N. Gador, S. Ullrich, A. Stolow, and T. Martinez, J. Phys. Chem. A JPCAFH 1089-5639 10.1021/jp0723665 111, 8500 (2007). (Pubitemid 47388003)
10. M. Eroms, O. Vendrell, M. Jungen, H.-D. Meyer, and L. Cederbaum, J. Chem. Phys. JCPSA6 0021-9606 10.1063/1.3117902 130, 154307 (2009).
11. H. Nakai, Int. J. Quantum Chem. IJQCB2 0020-7608 10.1002/qua.21379 107, 2849 (2007). (Pubitemid 47560672)
12. T. Ishimoto, M. Tachikawa, and U. Nagashima, Int. J. Quantum Chem. IJQCB2 0020-7608 10.1002/qua.22069 109, 2677 (2009).
13. T. Kreibich, R. van Leeuwen, and E. Gross, Chem. Phys. CMPHC2 0301-0104 10.1016/j.chemphys.2004.04.016 304, 183 (2004).
14. H. Yonehara, S. Takahashi, and K. Takatsuka, J. Chem. Phys. JCPSA6 0021-9606 10.1063/1.3151684 130, 214113 (2009).
15. O. E. Alon, A. I. Streltsov, and L. S. Cederbaum, J. Chem. Phys. JCPSA6 0021-9606 10.1063/1.2771159 127, 154103 (2007). (Pubitemid 351260738)
16. O. E. Alon, A. I. Streltsov, and L. S. Cederbaum, Phys. Rev. A PLRAAN 1050-2947 10.1103/PhysRevA.79.022503 79, 022503 (2009).
17. M. Kitzler, J. Zanghellini, C. Jungreuthmayer, M. Smits, A. Scrinzi, and T. Brabec, Phys. Rev. A PLRAAN 1050-2947 10.1103/PhysRevA.70.041401 70, 041401 (2004).
18. J. Caillat, J. Zanghellini, M. Kitzler, O. Koch, W. Kreuzer, and A. Scrinzi, Phys. Rev. A PLRAAN 1050-2947 10.1103/PhysRevA.71.012712 71, 012712 (2005). (Pubitemid 40657850)
19. T. Kato and H. Kono, J. Chem. Phys. JCPSA6 0021-9606 10.1063/1.2912066 128, 184102 (2008). (Pubitemid 351707224)
20. T. Kato and K. Yamanouchi, J. Chem. Phys. JCPSA6 0021-9606 10.1063/1.3249967 131, 164118 (2009).
21. M. Nest, Phys. Rev. A PLRAAN 1050-2947 10.1103/PhysRevA.73.023613 73, 023613 (2006). (Pubitemid 43270232)
22. M. Nest, R. Padmanaban, and P. Saalfrank, J. Chem. Phys. JCPSA6 0021-9606 10.1063/1.2743007 126, 214106 (2007). (Pubitemid 46883998)
23. M. Nest, F. Remacle, and R. D. Levine, New J. Phys. NJOPFM 1367-2630 10.1088/1367-2630/10/2/025019 10, 025019 (2008).
24. M. Nest, Chem. Phys. Lett. CHPLBC 0009-2614 10.1016/j.cplett.2009.03.013 472, 171 (2009).
25. J. Kucar, H.-D. Meyer, and L. S. Cederbaum, Chem. Phys. Lett. CHPLBC 0009-2614 10.1016/0009-2614(87)80480-3 140, 525 (1987).
26. H.-D. Meyer, U. Manthe, and L. S. Cederbaum, Chem. Phys. Lett. CHPLBC 0009-2614 10.1016/0009-2614(90)87014-I 165, 73 (1990).
27. M. H. Beck and H.-D. Meyer, Z. Phys. D ZDACE2 0178-7683 10.1007/s004600050342 42, 113 (1997).
28. M. Beck, A. Jäckle, G. Worth, and H.-D. Meyer, Phys. Rep. PRPLCM 0370-1573 10.1016/S0370-1573(99)00047-2 324, 1 (2000).
29. H.-D. Meyer and G. A. Worth, Theor. Chem. Accounts TCACFW 1432-881X 10.1007/s00214-003-0439-1 109, 251 (2003).
30. G. A. Worth, M. H. Beck, A. Jäckle, and H.-D. Meyer, The MCTDH Package, version 8.3 (2002), [http://www.pci.uni-heidelberg.de/tc/usr/mctdh/].
31. L. Tao, C. W. McCurdy, and T. N. Rescigno, Phys. Rev. A PLRAAN 1050-2947 10.1103/PhysRevA.79.012719 79, 012719 (2009).
32. L. Tao, C. W. McCurdy, and T. N. Rescigno, Phys. Rev. A PLRAAN 1050-2947 10.1103/PhysRevA.80.013402 80, 013402 (2009).
33. L. Tao, C. W. McCurdy, and T. N. Rescigno, Phys. Rev. A PLRAAN 1050-2947 10.1103/PhysRevA.82.023423 82, 023423 (2010).
34. N. Moiseyev, Phys. Rep. PRPLCM 0370-1573 10.1016/S0370-1573(98)00002-7 302, 211 (1998).
35. C. W. McCurdy, M. Baertschy, and T. N. Rescigno, J. Phys. B JPAPEH 0953-4075 10.1088/0953-4075/37/17/R01 37, R137 (2004).
36. D. A. Horner, C. W. McCurdy, and T. N. Rescigno, Phys. Rev. A PLRAAN 1050-2947 10.1103/PhysRevA.78.043416 78, 043416 (2008).
37. A. Palacios, T. N. Rescigno, and C. W. McCurdy, Phys. Rev. A PLRAAN 1050-2947 10.1103/PhysRevA.77.032716 77, 032716 (2008). (Pubitemid 351434207)
38. A. Palacios, T. N. Rescigno, and C. W. McCurdy, Phys. Rev. A PLRAAN 1050-2947 10.1103/PhysRevA.79.033402 79, 033402 (2009).
39. W. Vanroose, D. A. Horner, F. Martín, T. N. Rescigno, and C. W. McCurdy, Phys. Rev. A PLRAAN 1050-2947 10.1103/PhysRevA.74.052702 74, 052702 (2006). (Pubitemid 44684319)
40. F. L. Yip, C. W. McCurdy, and T. N. Rescigno, Phys. Rev. A PLRAAN 1050-2947 10.1103/PhysRevA.81.063419 81, 063419 (2010).
41. A. C. Wahl, P. E. Cade, and C. C. J. Roothaan, J. Chem. Phys. JCPSA6 0021-9606 10.1063/1.1726326 41, 2578 (1964).
42. J. E. A. McCullough, J. Chem. Phys. JCPSA6 0021-9606 10.1063/1.430322 62, 3991 (1975).
43. B. D. Esry and H. R. Sadeghpour, Phys. Rev. A PLRAAN 1050-2947 10.1103/PhysRevA.60.3604 60, 3604 (1999).
44. F. Gatti, C. Munoz, and C. Iung, J. Chem. Phys. JCPSA6 0021-9606 10.1063/1.1361069 114, 8275 (2001). (Pubitemid 32512373)
45. C. W. McCurdy, C. K. Stroud, and M. K. Wisinski, Phys. Rev. A PLRAAN 1050-2947 10.1103/PhysRevA.43.5980 43, 5980 (1991).
46. L. Tao, W. Vanroose, B. Reps, T. N. Rescigno, and C. W. McCurdy, Phys. Rev. A PLRAAN 1050-2947 10.1103/PhysRevA.80.063419 80, 063419 (2009).
47. A. Scrinzi, Phys. Rev. A PLRAAN 1050-2947 10.1103/PhysRevA.81.053845 81, 053845 (2010).
48. T. N. Rescigno and C. W. McCurdy, Phys. Rev. A PLRAAN 1050-2947 10.1103/PhysRevA.62.032706 62, 032706 (2000).
49. O. Koch, W. Kreuzer, and A. Scrinzi, Appl. Math. Comp. AMHCBQ 0096-3003 10.1016/j.amc.2005.04.027 173, 960 (2009).
50. C. Lubich, Appl. Numer. Math. ANMAEL 0168-9274 10.1016/j.apnum.2003.09. 001 48, 355 (2004).
51. R. B. Sidje, ACM Trans. Math. Software ACMSCU 0098-3500 10.1145/285861.285868 24, 130 (1998).
52. F. Jensen, J. Chem. Phys. JCPSA6 0021-9606 10.1063/1.478567 110, 6601 (1999).
53. J. Thompson and S. Williams, J. Phys. B JPAPEH 0953-4075 10.1088/0953-4075/23/14/009 23, 2205 (1990).
54. J. Kobus, Chem. Phys. Lett. CHPLBC 0009-2614 10.1016/0009-2614(93)85342-L 202, 7 (1993).
55. H.-D. Meyer, F. Le Quéré, C. Léonard, and F. Gatti, Chem. Phys. CMPHC2 0301-0104 10.1016/j.chemphys.2006.06.002 329, 179 (2006).
56. L. J. Doriol, F. Gatti, C. Iung, and H.-D. Meyer, J. Chem. Phys. JCPSA6 0021-9606 10.1063/1.3020716 129, 224109 (2008).
57. H. Lishka, columbus, an ab initio electronic structure program (2006), release 5.9.1.
58. J. T. H. Dunning, J. Chem. Phys. JCPSA6 0021-9606 10.1063/1.456153 90, 1007 (1989).
59. G. G. Balint-Kurti, R. E. Moss, I. A. Sadler, and M. Shapiro, Phys. Rev. A PLRAAN 1050-2947 10.1103/PhysRevA.41.4913 41, 4913 (1990).
60. S. Bubin and L. Adamowicz, J. Chem. Phys. JCPSA6 0021-9606 10.1063/1.1537719 118, 3079 (2003).
61. D. Kinghorn and L. Adamowicz, J. Chem. Phys. JCPSA6 0021-9606 10.1063/1.1288376 113, 4203 (2000).
62. M. Stanke, S. Bubin, M. Molski, and L. Adamowicz, Phys. Rev. A PLRAAN 1050-2947 10.1103/PhysRevA.79.032507 79, 032507 (2009).
63. S. Bubin, L. Adamowicz, and M. Molski, J. Chem. Phys. JCPSA6 0021-9606 10.1063/1.2047487 123, 134310 (2005). (Pubitemid 41434709)
64. D. Cooper, J. Gerratt, and M. Raimondi, Chem. Phys. Lett. CHPLBC 0009-2614 10.1016/0009-2614(85)85357-4 118, 580 (1985).
65. A. Ekert and P. L. Knight, Am. J. Phys. AJPIAS 0002-9505 10.1119/1.17904 63, 415 (1995).
66. A. Peres, Quantum Theory: Concepts and Methods (Kluwer Academic, Boston, 1993).
67. M. A. Nielsen and I. L. Chuang, Quantum Computation and Quantum Information (Cambridge University Press, Cambridge, England, 2000).
68. A. Jäckle and H.-D. Meyer, J. Chem. Phys. JCPSA6 0021-9606 10.1063/1.471853 105, 6778 (1996).
69. P. Malmqvist, Int. J. Quantum Chem. IJQCB2 0020-7608 10.1002/qua. 560300404 30, 479 (2004).
70. I. Sanchez and F. Martín, J. Phys. B JPAPEH 0953-4075 10.1088/0953-4075/30/3/021 30, 679 (1997).
71. M. Abramowitz and I. A. Stegun, Handbook of Mathematical Functions (National Bureau of Standards, US Government Printing Office, Washington, DC, 1964).