Coupled-cluster response theory for near-edge x-ray-absorption fine structure of atoms and molecules

Physical Review A - Atomic, Molecular, and Optical Physics

Volumn 85, Issue 2, 2012, Pages

  Coriani, Sonia ^a,b   Christiansen, Ove ^a   Fransson, Thomas ^c   Norman, Patrick ^c  

^a AARHUS UNIVERSITY   (Denmark)

^b UNIVERSITY OF TRIESTE   (Italy)

^c LINKÖPING UNIVERSITY   (Sweden)

Author keywords

[No Author keywords available]

Indexed keywords

COUPLED CLUSTERS; DOUBLE EXCITATIONS; ELECTRONIC RELAXATION; FINE STRUCTURES; IMAGINARY PARTS; LINEAR RESPONSE FUNCTIONS; NON-ITERATIVE; RELATIVE PEAK INTENSITY; RESPONSE THEORY; SINGLE EXCITATION; SUB-SPACE ALGORITHMS; TRANSITION ENERGY; TRIPLE EXCITATION; UV-VIS ABSORPTION SPECTROSCOPY; X RAY RADIATION; X-RAY ABSORPTION SPECTRUM;

CARBON MONOXIDE; ELECTROMAGNETIC WAVE ABSORPTION; ELECTRONIC STRUCTURE; EXPERIMENTS; ULTRAVIOLET SPECTROSCOPY;

NUMERICAL METHODS;

EID: 84856926351     PISSN: 10502947     EISSN: 10941622     Source Type: Journal    
DOI: 10.1103/PhysRevA.85.022507     Document Type: Article

References (52)

1. J. J. Rehr and R. C. Albers, Rev. Mod. Phys. RMPHAT 0034-6861 10.1103/RevModPhys.72.621 72, 621 (2000).
2. J. J. Rehr and A. L. Ankudinov, J. Synchrotron Radiat. JSYRES 0909-0495 10.1107/S0909049500016423 8, 61 (2001).
3. J. J. Rehr and A. L. Ankudinov, J. Synchrotron Radiat. JSYRES 0909-0495 10.1107/S0909049502017223 10, 43 (2003). (Pubitemid 36515714)
4. F. de Groot, Chem. Rev. CHREAY 0009-2665 10.1021/cr9900681 101, 1779 (2001). (Pubitemid 35381677)
5. J. J. Rehr, J. J. Kas, M. P. Prange, A. P. Sorini, Y. Takimoto, and F. Vila, C. R. Phys. CRPOBN 1631-0705 10.1016/j.crhy.2008.08.004 10, 548 (2009).
6. O. Christiansen, J. Gauss, J. F. Stanton, and P. Jørgensen, J. Chem. Phys. JCPSA6 0021-9606 10.1063/1.479332 111, 525 (1999).
7. M. R. Silva-Junior, S. P. A. Sauer, M. Schreiber, and W. Thiel, Mol. Phys. MOPHAM 0026-8976 10.1080/00268970903549047 108, 453 (2010).
8. R. W. Boyd, Nonlinear Optics, 3rd ed. (Academic Press, San Diego, 2008).
9. P. Norman, D. M. Bishop, H. J. Aa. Jensen, and J. Oddershede, J. Chem. Phys. 0021-9606 10.1063/1.1415081 115, 10323 (2001). (Pubitemid 34061139)
10. P. Norman, D. M. Bishop, H. J. Aa. Jensen, and J. Oddershede, J. Chem. Phys. JCPSA6 0021-9606 10.1063/1.2107627 123, 194103 (2005). (Pubitemid 41636781)
11. J. Stöhr, NEXAFS Spectroscopy (Springer, Berlin, 1992).
12. H. Ågren, V. Carravetta, O. Vahtras, and L. G. M. Pettersson, Chem. Phys. Lett. CHPLBC 0009-2614 10.1016/0009-2614(94)00318-1 222, 75 (1994).
13. U. Ekström, P. Norman, and V. Carravetta, Phys. Rev. A PLRAAN 1050-2947 10.1103/PhysRevA.73.022501 73, 022501 (2006). (Pubitemid 43273374)
14. L. Triguero, L. G. M. Pettersson, and H. Ågren, Phys. Rev. B PRBMDO 1098-0121 10.1103/PhysRevB.58.8097 58, 8097 (1998).
15. J. Schirmer, Phys. Rev. A PLRAAN 1050-2947 10.1103/PhysRevA.26.2395 26 (5), 2395 (1982).
16. A. B. Trofimov, T. E. Moskovskaya, E. V. Gromov, N. M. Vitkovskaya, and J. Schirmer, J. Struct. Chem. JSTCAM 0022-4766 10.1007/BF02742009 41, 483 (2000).
17. A. B. Trofimov, G. Stelter, and J. Schirmer, J. Chem. Phys. JCPSA6 0021-9606 10.1063/1.480352 111, 9982 (1999).
18. N. A. Besley and F. A. Asmuruf, Phys. Chem. Chem. Phys. PPCPFQ 1463-9076 10.1039/c002207a 12, 12024 (2010).
19. M. Stener, G. Fronzoni, and M. de Simone, Chem. Phys. Lett. CHPLBC 0009-2614 10.1016/S0009-2614(03)00543-8 373, 115 (2003). (Pubitemid 36567410)
20. U. Ekström, P. Norman, V. Carravetta, and H. Ågren, Phys. Rev. Lett. PRLTAO 0031-9007 10.1103/PhysRevLett.97.143001 97, 143001 (2006). (Pubitemid 44498329)
21. U. Ekström and P. Norman, Phys. Rev. A PLRAAN 1050-2947 10.1103/PhysRevA.74.042722 74, 042722 (2006). (Pubitemid 44656195)
22. J. Vinson, J. J. Rehr, J. J. Kas, and E. L. Shirley, Phys. Rev. B PRBMDO 1098-0121 10.1103/PhysRevB.83.115106 83 (11), 115106 (2011).
23. O. Christiansen, P. Jørgensen, and C. Hättig, Int. J. Quantum Chem. IJQCB2 0020-7608 10.1002/(SICI)1097-461X(1998)68:1<1::AID-QUA1>3.0. CO;2-Z 68, 1 (1998).
24. G. H. Golub and G. Meurant, Matrices, Moments and Quadratures with Applications (Princeton University Press, Princeton and Oxford, 2010).
25. H. D. Meyer and S. Pal, J. Chem. Phys. JCPSA6 0021-9606 10.1063/1.457438 91, 6195 (1989).
26. W. C. Haxton, K. M. Nollett, and K. M. Zurek, Phys. Rev. C PRVCAN 0556-2813 10.1103/PhysRevC.72.065501 72, 065501 (2005). (Pubitemid 43272853)
27. D. Rocca, R. Gebauer, Y. Saad, and S. Baroni, J. Chem. Phys. JCPSA6 0021-9606 10.1063/1.2899649 128, 154105 (2008). (Pubitemid 351574608)
28. P. Seidler, M. B. Hansen, W. Gyorffy, D. Toffoli, and O. Christiansen, J. Chem. Phys. JCPSA6 0021-9606 10.1063/1.3391180 132, 164105 (2010).
29. S. Kopelke, K. Gokhberg, L. S. Cederbaum, F. Tarantelli, and V. Averbukh, J. Chem. Phys. JCPSA6 0021-9606 10.1063/1.3523982 134, 024106 (2011).
30. B. Thomsen, M. B. Hansen, P. Seidler, and O. Christiansen, J. Chem. Phys. (reviewers' indication "accept with minor revision").
31. G. Tu, Z. Rinkevicius, O. Vahtras, H. Ågren, U. Ekström, P. Norman, and V. Carravetta, Phys. Rev. A PLRAAN 1050-2947 10.1103/PhysRevA.76. 022506 76, 022506 (2007). (Pubitemid 47331079)
32. G. H. Golub and C. F. van Loan, Matrix Computations, 2nd ed. (The Johns Hopkins University Press, Baltimore and London, 1989).
33. S. Coriani, O. Christiansen, T. Fransson, and P. Norman, J. Chem. Theory and Comput. (reviewers' indication "accept with minor revision").
34. O. Christiansen, H. Koch, and P. Jørgensen, J. Chem. Phys. JCPSA6 0021-9606 10.1063/1.472007 105, 1451 (1996).
35. DALTON, a Molecular Electronic Structure Program (2011), Release Dalton 2011;
36. see [http://daltonprogram.org/].
37. M. Douglas and N. M. Kroll, Ann. Phys. (New York) APNYA6 0003-4916 10.1016/0003-4916(74)90333-9 82, 89 (1974).
38. G. Jansen and B. A. Hess, Phys. Rev. A PLRAAN 1050-2947 10.1103/PhysRevA.39.6016 39, 6016 (1989).
39. P. Norman, B. Schimmelpfennig, K. Ruud, H. J. A. Jensen, and H. Ågren, J. Chem. Phys. JCPSA6 0021-9606 10.1063/1.1463437 116, 6914 (2002). (Pubitemid 34537074)
40. D. E. Woon and T. H. Dunning, J. Chem. Phys. JCPSA6 0021-9606 10.1063/1.470645 103, 4572 (1995).
41. K. Kaufmann, W. Baumeister, and M. Jungen, J. Phys. B JPAPEH 0953-4075 10.1088/0953-4075/22/14/007 22, 2223 (1989).
42. M. Coreno, L. Avaldi, R. Camilloni, K. C. Prince, M. de Simone, J. Karvonen, R. Colle, and S. Simonucci, Phys. Rev. A PLRAAN 1050-2947 10.1103/PhysRevA.59.2494 59, 2494 (1999). (Pubitemid 40648401)
43. J. Schirmer, A. B. Trofimov, K. J. Randall, J. Feldhaus, A. M. Bradshaw, Y. Ma, C. T. Chen, and F. Sette, Phys. Rev. A PLRAAN 1050-2947 10.1103/PhysRevA.47.1136 47, 1136 (1993).
44. Y. Ma, C. T. Chen, G. Meigs, K. Randall, and F. Sette, Phys. Rev. A PLRAAN 1050-2947 10.1103/PhysRevA.44.1848 44, 1848 (1991).
45. R. Püttner, I. Dominguez, T. J. Morgan, C. Cisneros, R. F. Fink, E. Rotenberg, T. Warwick, M. Domke, G. Kaindl, and A. S. Schlachter, Phys. Rev. A PLRAAN 1050-2947 10.1103/PhysRevA.59.3415 59, 3415 (1999).
46. M. Domke, C. Xue, A. Puschmann, T. Mandel, E. Hudson, D. A. Shirley, and G. Kaindl, Chem. Phys. Lett. CHPLBC 0009-2614 10.1016/0009-2614(90)85314-3 173, 122 (1990);
47. M. Domke, C. Xue, A. Puschmann, T. Mandel, E. Hudson, D. A. Shirley, and G. Kaindl, Chem. Phys. Lett. CHPLBC 0009-2614 10.1016/0009-2614(90)85505-7 174, 668 (E) (1990).
48. K. C. Prince, M. Vondracek, J. Karvonen, M. Coreno, R. Camilloni, L. Avaldi, and M. de Simone, J. Electron Spectrosc. Relat. Phenom. JESRAW 0368-2048 10.1016/S0368-2048(98)00436-8 103, 141 (1999).
49. M. Coreno, M. de Simone, K. C. Prince, R. Richter, M. Vondracek, L. Avaldi, and R. Camilloni, Chem. Phys. Lett. CHPLBC 0009-2614 10.1016/S0009-2614(99)00468-6 306, 269 (1999).
50. R. B. Kay, Ph. E. van der Leeuw, and M. J. van der Wiel, J. Phys. B JPAMA4 0022-3700 10.1088/0022-3700/10/12/028 10, 2513 (1977).
51. E. Rühl and A. P. Hitchcock, J. Am. Chem. Soc. JACSAT 0002-7863 10.1021/ja00189a041 111, 2614 (1989).
52. M. Nooijen and R. J. Bartlett, J. Chem. Phys. JCPSA6 0021-9606 10.1063/1.469147 102, 6735 (1995).