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Photoionization cross section by Stieltjes imaging applied to coupled cluster Lanczos pseudo-spectra
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2013 (English)In: Journal of Chemical Physics, ISSN 0021-9606, E-ISSN 1089-7690, Vol. 139, no 9, 094103Article in journal (Refereed) Published
Abstract [en]

A recently implemented asymmetric Lanczos algorithm for computing (complex) linear response functions within the coupled cluster singles (CCS), coupled cluster singles and iterative approximate doubles (CC2), and coupled cluster singles and doubles (CCSD) is coupled to a Stieltjes imaging technique in order to describe the photoionization cross section of atoms and molecules, in the spirit of a similar procedure recently proposed by Averbukh and co-workers within the Algebraic Diagrammatic Construction approach. Pilot results are reported for the atoms He, Ne, and Ar and for the molecules H2, H2O, NH3, HF, CO, and CO2. © 2013 AIP Publishing LLC.

Place, publisher, year, edition, pages
2013. Vol. 139, no 9, 094103
Keyword [en]
Algebraic diagrammatic constructions, Coupled clusters, Coupled-cluster singles, Coupled-cluster singles and doubles, Lanczos, Lanczos algorithm, Linear response functions, Photoionization cross section, Carbon dioxide, Cluster analysis, Imaging techniques, Iterative methods, Molecules, Photoionization, Numerical methods, algorithm, photochemistry, quantum theory, article, Algorithms, Photochemical Processes
National Category
Theoretical Chemistry
Identifiers
URN: urn:nbn:se:kth:diva-198734DOI: 10.1063/1.4819126ISI: 000324378400007ScopusID: 2-s2.0-84884779708OAI: oai:DiVA.org:kth-198734DiVA: diva2:1059090
Note

References: (1995) The Opacity Project Vol. 1, pp. 1-29. , The Opacity Project Team, in (Institute of Physics Publishing, Bristol, UK); Seaton, M.J., (2005) Mon. Not. R. Astron. Soc., 362, p. 1. , 10.1111/j.1365-2966.2005.00019.x; Hirsch, J.S., Kennedy, E.T., Neogi, A., Costello, J.T., Nocolosi, P., Poletto, L., (2003) Rev. Sci. Instrum., 74, p. 2992. , 10.1063/1.1571974; Wayne, R.P., (2000) Chemistry of Atmospheres, , 3rd ed. (Oxford University Press, New York); Smirnov, B.M., (2001) Physics of Ionized Gases, , (John Wiley and Sons, New York); Christiansen, O., Hättig, C., Jørgensen, P., (1998) Int. J. Quantum Chem., 68, p. 1. , 10.1002/(SICI)1097-461X(1998)68:13.0.CO;2-Z; Helgaker, T., Coriani, S., Jørgensen, P., Kristensen, K., Olsen, J., Ruud, K., (2012) Chem. Rev., 112, p. 543. , 10.1021/cr2002239; Langhoff, P.W., (1973) Chem. Phys. Lett., 22, p. 60. , 10.1016/0009-2614(73)80534-2; Langhoff, P.W., Corcoran, C., (1974) J. Chem. Phys., 61, p. 146. , 10.1063/1.1681616; Langhoff, P.W., Corcoran, C., Sims, J., Weinhold, F., Glover, R., (1976) Phys. Rev. A, 14 (3), p. 1042. , 10.1103/PhysRevA.14.1042; Gokhberg, K., Vysotskiy, V., Cederbaum, L.S., Storchi, L., Tarantelli, F., Averbukh, V., (2009) J. Chem. Phys., 130, p. 064104. , 10.1063/1.3073821; Kopelke, S., Gokhberg, K., Cederbaum, L.S., Tarantelli, F., Averbukh, V., (2011) J. Chem. Phys., 134, p. 024106. , 10.1063/1.3523982; Averbukh, V., Cederbaum, L.S., (2005) J. Chem. Phys., 123, p. 204107. , 10.1063/1.2126976; Kopelke, S., Gokhberg, K., Averbukh, V., Tarantelli, F., Cederbaum, L.S., (2011) J. Chem. Phys., 134, p. 094107. , 10.1063/1.3558739; Coriani, S., Christiansen, O., Fransson, T., Norman, P., (2012) Phys. Rev. A, 85, p. 022507. , 10.1103/PhysRevA.85.022507; Coriani, S., Fransson, T., Christiansen, O., Norman, P., (2012) J. Chem. Theory Comput., 8, p. 1616. , 10.1021/ct200919e; Berkowitz, J., (2002) Atomic and Molecular Photoabsorption: Absolute Total Cross Sections, , (Academic Press, London); Golub, G.H., Van Loan, C.F., (1989) Matrix Computations, , 2nd ed. (The Johns Hopkins University Press, Baltimore); Christiansen, O., Koch, H., Jørgensen, P., (1995) Chem. Phys. Lett., 243, p. 409. , 10.1016/0009-2614(95)00841-Q; Parlett, B.N., (1980) The Symmetric Eigenvalue Matrix Computations, , 2nd ed. (Prentice-Hall, Englewood Cliffs, NJ); (2000) Templates for the Solution of Algebraic Eigenvalue Problems: A Practical Guide, , Z. Bai, J. Demmel, J. Dongarra, A. Ruhe, and H. van der Vorst, eds. (SIAM, Philadelphia); Godtliebsen, I.H., Christiansen, O., (2013) Phys. Chem. Chem. Phys., 15, pp. 10035-10048. , 10.1039/c3cp50283j; Muller-Plathe, F., Diercksen, G.H., Molecular photoionisation cross sections by moment theory. An introduction (1990) Electronic Structure of Atoms, Molecules and Solids. Proceedings of the II Escola Brasileira de Estructure Eletronica, Olinda, Brazil, 17-22 July 1989, pp. 1-29. , edited by S. Canuto, J. D'Albuquerque e Castro, and F. J. Paixao (Olinda, Brazil); Nesbet, R.K., (1976) Phys. Rev. A, 14, p. 1065. , 10.1103/PhysRevA.14.1065; Hättig, C., Christiansen, O., Jørgensen, P., (1997) J. Chem. Phys., 107, p. 10592. , 10.1063/1.474223; http://daltonprogram.org/, DALTON, A Molecular Electronic Structure Program, 2011. Release Dalton2011, seeKaufmann, K., Baumeister, W., Jungen, M., (1989) J. Phys. B: At. Mol. Opt. Phys., 22, p. 2223. , 10.1088/0953-4075/22/14/007; Helgaker, T., Jørgensen, P., Olsen, J., (2000) Molecular Electronic-Structure Theory, , (John Wiley and Sons, Chichester); Stener, M., Decleva, P., Lisini, A., (1995) J. Electron Spectrosc. Relat. Phenom., 74, p. 29. , 10.1016/0368-2048(95)02357-7; Samson, J.A.R., Stolte, W.C., (2002) J. Electron Spectrosc. Relat. Phenom., 123, p. 265. , 10.1016/S0368-2048(02)00026-9; Samson, J.A.R., Haddad, G.N., (1994) J. Opt. Soc. Am. B, 11, p. 277. , 10.1364/JOSAB.11.000277; Carnovale, F., Tseng, R., Brion, C.E., (1981) J. Phys. B, 14, p. 4771. , 10.1088/0022-3700/14/24/013; Haddad, G.N., Samson, J.A.R., (1986) J. Chem. Phys., 84, p. 6623. , 10.1063/1.450715; Chan, W., Cooper, G., Brion, C., (1993) Chem. Phys., 178, p. 387. , 10.1016/0301-0104(93)85078-M; Burton, G.R., Chan, W.F., Cooper, G., Brion, C., (1993) Chem. Phys., 177, p. 217. , 10.1016/0301-0104(93)80191-B; Chan, W., Cooper, G., Brion, C., (1993) Chem. Phys., 170, p. 123. , 10.1016/0301-0104(93)80098-T; Chan, W., Cooper, G., Brion, C., (1993) Chem. Phys., 178, p. 401. , 10.1016/0301-0104(93)85079-N; Padial, N., Csanak, G., McKoy, B.V., Langhoff, P.W., (1978) J. Chem. Phys., 69, p. 2992. , 10.1063/1.437017; Diercksen, G.H.F., Kraemer, W.P., Rescigno, T.N., Bender, C.F., McKoy, B.V., Langhoff, S.R., Langhoff, P.W., (1982) J. Chem. Phys., 76, p. 1043. , 10.1063/1.443072; Hättig, C., Weigend, F., (2000) J. Chem. Phys., 113 (13), p. 5154. , 10.1063/1.1290013; Hättig, C., Hald, K., (2002) Phys. Chem. Chem. Phys., 4, p. 2111. , 10.1039/b110847f. QC 20170111

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