Tensor decomposition techniques in the solution of vibrational coupled cluster response theory eigenvalue equations

Journal of Chemical Physics

Volumn 142, Issue 2, 2015, Pages

  Godtliebsen, Ian H ^a   Hansen, Mads Bøttger ^a   Christiansen, Ove ^a  

^a AARHUS UNIVERSITY   (Denmark)

Author keywords

[No Author keywords available]

Indexed keywords

ALGORITHMS; EIGENVALUES AND EIGENFUNCTIONS; FORMALDEHYDE; NUMERICAL METHODS; VECTORS; WAVE FUNCTIONS;

1 ,2 ,5-THIADIAZOLE; EIGENVALUE EQUATIONS; FULL-VECTOR APPROACH; RESPONSE THEORY; SUBSPACE PROJECTION METHODS; TENSOR DECOMPOSITION; VIBRATIONAL COUPLED CLUSTERS; VIBRATIONAL WAVE FUNCTIONS;

TENSORS;

EID: 84923887125     PISSN: 00219606     EISSN: None     Source Type: Journal    
DOI: 10.1063/1.4905160     Document Type: Article

References (61)

1. J. M. Bowman, Acc. Chem. Res. 19 (7), 202 (1986). 10.1021/ar00127a002
2. J. M. Bowman, J. Chem. Phys. 68 (2), 608 (1978). 10.1063/1.435782
3. R. B. Gerber and M. A. Ratner, Adv. Chem. Phys. 70, 97 (1988). 10.1002/9780470141199.ch4
4. O. Christiansen, Phys. Chem. Chem. Phys. 9, 2942 (2007). 10.1039/b618764a
5. J. M. Bowman, T. Carrington, and H. Meyer, Mol. Phys. 106, 2145 (2008). 10.1080/00268970802258609
6. O. Christiansen, Phys. Chem. Chem. Phys. 14 (19), 6672 (2012). 10.1039/c2cp40090a
7. D. Oschetzki, M. Neff, P. Meier, F. Pfeiffer, and G. Rauhut, Croat. Chem. Acta 85, 379 (2012). 10.5562/cca2149
8. K. M. Christoffel and J. M. Bowman, Chem. Phys. Lett. 85 (2), 220 (1982). 10.1016/0009-2614(82)80335-7
9. O. Christiansen, J. Chem. Phys. 120 (5), 2149 (2004). 10.1063/1.1637579
10. O. Christiansen, J. Chem. Phys. 120 (5), 2140 (2004). 10.1063/1.1637578
11. P. Seidler and O. Christiansen, " Vibrational coupled cluster theory," Recent Progress in Coupled Cluster Methods, Challenges and Advances in Computational Chemistry and Physics (Springer, Netherlands, 2010), Vol. 11, pp. 491-512.
12. P. Seidler and O. Christiansen, J. Chem. Phys. 131 (23), 234109 (2009). 10.1063/1.3272796
13. Y. Scribano and D. M. Benoit, Chem. Phys. Lett. 458 (4-6), 384 (2008). 10.1016/j.cplett.2008.05.001
14. M. Neff and G. Rauhut, J. Chem. Phys. 131, 124129 (2009). 10.1063/1.3243862
15. P. Carbonniere, A. Dargelos, and C. Pouchan, Theor. Chem. Acc. 125 (3-6), 543 (2010). 10.1007/s00214-009-0689-7
16. G. Avila and T. Carrington, J. Chem. Phys. 135 (6), 064101 (2011). 10.1063/1.3617249
17. S. Banik, S. Pal, and M. D. Prasad, J. Chem. Phys. 129 (13), 134111 (2008). 10.1063/1.2982502
18. P. Seidler, M. B. Hansen, and O. Christiansen, J. Chem. Phys. 128, 154113 (2008). 10.1063/1.2907860
19. I. H. Godtliebsen, B. Thomsen, and O. Christiansen, J. Phys. Chem. A 117 (32), 7267 (2013). 10.1021/jp401153q
20. J. Yang, Y. Kurashige, F. R. Manby, and G. K. L. Chan, J. Chem. Phys. 134 (4), 044123 (2011). 10.1063/1.3528935
21. U. Benedikt, A. A. Auer, M. Espig, and W. Hackbusch, J. Chem. Phys. 134 (5), 054118 (2011). 10.1063/1.3514201
22. B. N. Khoromskij, V. Khoromskaia, and H.-J. Flad, SIAM J. Sci. Comput. 33 (1), 45 (2011). 10.1137/090777372
23. U. Benedikt, K.-H. Böhm, and A. A. Auer, J. Chem. Phys. 139 (22), 224101 (2013). 10.1063/1.4833565
24. E. G. Hohenstein, R. M. Parrish, C. D. Sherrill, and T. J. Martínez, J. Chem. Phys. 137 (22), 221101 (2012). 10.1063/1.4768241
25. T. G. Kolda and B. W. Bader, SIAM Rev. 51 (3), 455 (2009). 10.1137/07070111X
26. W. Hackbusch, Tensor Spaces and Numerical Tensor Calculus (Springer-Verlag, Berlin, 2012).
27. L. Grasedyck, D. Kressner, and C. Tobler, " A literature survey of low-rank tensor approximation techniques," GAMM-Mitteilungen 36, 53 (2013). 10.1002/gamm.201310004
28. E. Acar and B. Yener, IEEE Trans. Knowl. Data Eng. 21, 6-20 (2009). 10.1109/TKDE.2008.112
29. A. Leclerc and T. Carrington, J. Chem. Phys. 140 (17), 174111 (2014). 10.1063/1.4871981
30. O. Christiansen, J. Chem. Phys. 122 (19), 194105 (2005). 10.1063/1.1899156
31. P. Seidler and O. Christiansen, J. Chem. Phys. 126 (20), 204101 (2007). 10.1063/1.2734970
32. W. Gyorffy, P. Seidler, and O. Christiansen, J. Chem. Phys. 131 (2), 024108 (2009). 10.1063/1.3154382
33. P. Seidler, M. B. Hansen, W. Gyorffy, D. Toffoli, and O. Christiansen, J. Chem. Phys. 132 (16), 164105 (2010). 10.1063/1.3391180
34. B. Thomsen, M. B. Hansen, P. Seidler, and O. Christiansen, J. Chem. Phys. 136 (12), 124101 (2012). 10.1063/1.3690065
35. I. H. Godtliebsen and O. Christiansen, Phys. Chem. Chem. Phys. 15, 10035 (2013). 10.1039/c3cp50283j
36. O Christiansen, J. Chem. Phys. 120 (5), 2140 (2004). 10.1063/1.1637578
37. T. Helgaker, S. Coriani, P. Jørgensen, K. Kristensen, J. Olsen, and K. Ruud, Chem. Rev. 112 (1), 543 (2012). 10.1021/cr2002239
38. P. Seidler and O. Christiansen, J. Chem. Phys. 126 (20), 204101 (2007). 10.1063/1.2734970
39. P. Seidler, M. Sparta, and O. Christiansen, J. Chem. Phys. 134 (5), 054119 (2011). 10.1063/1.3536499
40. T. G. Kolda and B. W. Bader, SIAM Rev. 51 (3), 455 (2009). 10.1137/07070111X
41. J. Håstad, J. Algorithms 11 (4), 644 (1990). 10.1016/0196-6774(90)90014-6
42. C. J. Hillar and L.-H. Lim, J. ACM 60 (6), 1 (2013). 10.1145/2512329
43. E. Acar, D. M. Dunlavy, and T. G. Kolda, J. Chemom. 25 (2), 67 (2011). 10.1002/cem.1335
44. M. Espig, W. Hackbusch, T. Rohwedder, and R. Schneider, Numer. Math. 122 (3), 469 (2012). 10.1007/s00211-012-0464-x
45. Z. Bai, J. Demmel, J. Dongarra, A. Ruhe, and H. van der Vorst, Templates for the Solution of Algebraic Eigenvalue Problems: A Practical Guide (SIAM, Philadelphia, 2000).
46. E. R. Davidson, Journal of Computational Physics 17 (1), 87 (1975). 10.1016/0021-9991(75)90065-0
47. W. Gyorffy, P. Seidler, and O. Christiansen, J. Chem. Phys. 131 (2), 024108 (2009). 10.1063/1.3154382
48. O. Christiansen, J. Chem. Phys. 120 (5), 2149 (2004). 10.1063/1.1637579
49. T. Helgaker, P. Jørgensen, and J. Olsen, Molecular Electronic Structure Theory (Wiley, Chichester, 2000).
50. S. Hirata, M. Keçeli, and K. Yagi, J. Chem. Phys. 133 (3), 034109 (2010). 10.1063/1.3462237
51. O. Christiansen, J. Chem. Phys. 120, 2149 (2004). 10.1063/1.1637579
52. O. Christiansen, J. Kongsted, M. J. Paterson, and J. M. Luis, J. Chem. Phys. 125, 214309 (2006). 10.1063/1.2400226
53. O. Christiansen, I. H. Godtliebsen, E. M. Gras, W. Gyorffy, M. B. Hansen, J. Kongsted, C. König, S. A. Losilla, P. Seidler, K. Sneskov, M. Sparta, B. Thomsen, D. Toffoli, and A. Zoccante, MidasCpp, Molecular interactions, dynamics and simulation chemistry program package in C++, University of Aarhus, 2014, http://www.chem.au.dk/~midas.
54. Dalton, A molecular electronic structure program, Release DALTON2013.0 (2013), see http://www.daltonprogram.org/www/citation.html.
55. J. Kongsted and O. Christiansen, J. Chem. Phys. 125 (12), 124108 (2006). 10.1063/1.2352734
56. H.-J. Werner, P. J. Knowles, G. Knizia, F. R. Manby, M. Schütz et al., molpro, version 2012.1, a package of ab initio programs, 2012, see http://www.molpro.net.
57. M. Sparta, D. Toffoli, and O. Christiansen, Theor. Chem. Acc. 123 (5-6), 413 (2009). 10.1007/s00214-009-0532-1
58. E. Matito, D. Toffoli, and O. Christiansen, J. Chem. Phys. 130 (13), 134104 (2009). 10.1063/1.3092921
59. D. Toffoli, M. Sparta, and O. Christiansen, Mol. Phys. 109 (5), 673 (2011). 10.1080/00268976.2010.547522
60. G. H. Golub and C. F. Van Loan, Matrix Computations, Johns Hopkins Studies in the Mathematical Sciences (Johns Hopkins University Press, 1996).
61. See supplementary material at http://dx.doi.org/10.1063/1.4905160 E-JCPSA6-142-029502 for extended tables and figures.