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Volumn 133, Issue 6, 2010, Pages

Linear complex polarization propagator in a four-component Kohn-Sham framework

Author keywords

[No Author keywords available]

Indexed keywords

BEST ESTIMATES; COMPLEX POLARIZATION PROPAGATOR; DISPERSION INTERACTION; ELECTRIC DIPOLE; EQUATION SOLVERS; KOHN-SHAM FRAMEWORK; LINEAR RESPONSE; NONCOLLINEAR; RANDOM PHASE APPROXIMATIONS; RELAXATION CHANNELS; STABILITY AND ROBUSTNESS;

EID: 77955767398     PISSN: 00219606     EISSN: None     Source Type: Journal    
DOI: 10.1063/1.3461163     Document Type: Article
Times cited : (39)

References (46)
  • 1
    • 27744543457 scopus 로고    scopus 로고
    • Nonlinear response theory with relaxation: The first-order hyperpolarizability
    • DOI 10.1063/1.2107627, 194103
    • P. Norman, D. M. Bishop, H. J. Aa. Jensen, and J. Oddershede, J. Chem. Phys. JCPSA6 0021-9606 123, 194103 (2005). 10.1063/1.2107627 (Pubitemid 41636781)
    • (2005) Journal of Chemical Physics , vol.123 , Issue.19 , pp. 1-18
    • Norman, P.1    Bishop, D.M.2    Jensen, H.J.Aa.3    Oddershede, J.4
  • 2
    • 0035830266 scopus 로고    scopus 로고
    • Near-resonant absorption in the time-dependent self-consistent field and multiconfigurational self-consistent field approximations
    • DOI 10.1063/1.1415081
    • P. Norman, D. M. Bishop, H. J. Aa. Jensen, and J. Oddershede, J. Chem. Phys. JCPSA6 0021-9606 115, 10323 (2001). 10.1063/1.1415081 (Pubitemid 34061139)
    • (2001) Journal of Chemical Physics , vol.115 , Issue.22 , pp. 10323-10334
    • Norman, P.1    Bishop, D.M.2    Jensen, H.J.Aa.3    Oddershede, J.4
  • 6
    • 27644564718 scopus 로고    scopus 로고
    • Theory and method for calculating resonance Raman scattering from resonance polarizability derivatives
    • DOI 10.1063/1.2046670, 174110
    • L. Jensen, L. L. Zhao, J. Autschbach, and G. C. Schatz, J. Chem. Phys. JCPSA6 0021-9606 123, 174110 (2005). 10.1063/1.2046670 (Pubitemid 41567398)
    • (2005) Journal of Chemical Physics , vol.123 , Issue.17 , pp. 1-11
    • Jensen, L.1    Zhao, L.L.2    Autschbach, J.3    Schatz, G.C.4
  • 7
    • 58149374298 scopus 로고    scopus 로고
    • CHPLBC 0009-2614. 10.1016/j.cplett.2008.11.063
    • A. Mohammed, H. Ågren, and P. Norman, Chem. Phys. Lett. CHPLBC 0009-2614 468, 119 (2009). 10.1016/j.cplett.2008.11.063
    • (2009) Chem. Phys. Lett. , vol.468 , pp. 119
    • Mohammed, A.1    Ågren, H.2    Norman, P.3
  • 8
    • 33749344896 scopus 로고    scopus 로고
    • Polarization propagator for X-ray spectra
    • DOI 10.1103/PhysRevLett.97.143001
    • U. Ekström, P. Norman, V. Carravetta, and H. Ågren, Phys. Rev. Lett. PRLTAO 0031-9007 97, 143001 (2006). 10.1103/PhysRevLett.97.143001 (Pubitemid 44498329)
    • (2006) Physical Review Letters , vol.97 , Issue.14 , pp. 143001
    • Ekstrom, U.1    Norman, P.2    Carravetta, V.3    Agren, H.4
  • 10
    • 36049044738 scopus 로고    scopus 로고
    • Near-edge x-ray absorption and natural circular dichroism spectra of L-alanine: A theoretical study based on the complex polarization propagator approach
    • DOI 10.1063/1.2800024
    • A. Jiemchooroj, U. Ekström, and P. Norman, J. Chem. Phys. JCPSA6 0021-9606 127, 165104 (2007). 10.1063/1.2800024 (Pubitemid 350094901)
    • (2007) Journal of Chemical Physics , vol.127 , Issue.16 , pp. 165104
    • Jiemchooroj, A.1    Ekstrom, U.2    Norman, P.3
  • 11
    • 47249114791 scopus 로고    scopus 로고
    • JCPSA6 0021-9606. 10.1063/1.2937906
    • A. Jiemchooroj and P. Norman, J. Chem. Phys. JCPSA6 0021-9606 128, 234304 (2008). 10.1063/1.2937906
    • (2008) J. Chem. Phys. , vol.128 , pp. 234304
    • Jiemchooroj, A.1    Norman, P.2
  • 12
    • 1842631708 scopus 로고    scopus 로고
    • JCPSA6 0021-9606. 10.1063/1.1647515
    • P. Norman, K. Ruud, and T. Helgaker, J. Chem. Phys. JCPSA6 0021-9606 120, 5027 (2004). 10.1063/1.1647515
    • (2004) J. Chem. Phys. , vol.120 , pp. 5027
    • Norman, P.1    Ruud, K.2    Helgaker, T.3
  • 13
    • 33845286924 scopus 로고    scopus 로고
    • Calculation of circular dichroism spectra from optical rotatory dispersion, and vice versa, as complementary tools for theoretical studies of optical activity using time-dependent density functional theory
    • DOI 10.1063/1.2363372
    • M. Krykunov, M. D. Kundrat, and J. Autschbach, J. Chem. Phys. JCPSA6 0021-9606 125, 194110 (2006). 10.1063/1.2363372 (Pubitemid 44867323)
    • (2006) Journal of Chemical Physics , vol.125 , Issue.19 , pp. 194110
    • Krykunov, M.1    Kundrat, M.D.2    Autschbach, J.3
  • 14
    • 34047276121 scopus 로고    scopus 로고
    • Electronic circular dichroism spectra from the complex polarization propagator
    • DOI 10.1063/1.2716660
    • A. Jiemchooroj and P. Norman, J. Chem. Phys. JCPSA6 0021-9606 126, 134102 (2007). 10.1063/1.2716660 (Pubitemid 46550222)
    • (2007) Journal of Chemical Physics , vol.126 , Issue.13 , pp. 134102
    • Jiemchooroj, A.1    Norman, P.2
  • 15
    • 77952988790 scopus 로고    scopus 로고
    • CHRLEP 0899-0042. 10.1002/chir.20763
    • S. Villaume and P. Norman, Chirality CHRLEP 0899-0042 21, E13 (2009). 10.1002/chir.20763
    • (2009) Chirality , vol.21 , pp. 13
    • Villaume, S.1    Norman, P.2
  • 18
    • 0037425655 scopus 로고    scopus 로고
    • JCPSA6 0021-9606. 10.1063/1.1522407
    • T. Saue and H. J. Aa. Jensen, J. Chem. Phys. JCPSA6 0021-9606 118, 522 (2003). 10.1063/1.1522407
    • (2003) J. Chem. Phys. , vol.118 , pp. 522
    • Saue, T.1    Jensen, H.J.Aa.2
  • 21
    • 0001020833 scopus 로고    scopus 로고
    • JCPSA6 0021-9606. 10.1063/1.479958
    • T. Saue and H. J. Aa. Jensen, J. Chem. Phys. JCPSA6 0021-9606 111, 6211 (1999). 10.1063/1.479958
    • (1999) J. Chem. Phys. , vol.111 , pp. 6211
    • Saue, T.1    Jensen, H.J.Aa.2
  • 22
    • 3142771297 scopus 로고    scopus 로고
    • CHPLBC 0009-2614. 10.1016/j.cplett.2004.06.011
    • T. Yanai, D. P. Tew, and N. C. Handy, Chem. Phys. Lett. CHPLBC 0009-2614 393, 51 (2004). 10.1016/j.cplett.2004.06.011
    • (2004) Chem. Phys. Lett. , vol.393 , pp. 51
    • Yanai, T.1    Tew, D.P.2    Handy, N.C.3
  • 23
    • 0000189651 scopus 로고
    • JCPSA6 0021-9606. 10.1063/1.464913
    • A. D. Becke, J. Chem. Phys. JCPSA6 0021-9606 98, 5648 (1993). 10.1063/1.464913
    • (1993) J. Chem. Phys. , vol.98 , pp. 5648
    • Becke, A.D.1
  • 26
    • 0031281598 scopus 로고    scopus 로고
    • Dirac-fock atomic electronic structure calculations using different nuclear charge distributions
    • DOI 10.1006/adnd.1997.0751, PII S0092640X97907518
    • L. Visscher and K. G. Dyall, At. Data Nucl. Data Tables ADNDAT 0092-640X 67, 207 (1997). 10.1006/adnd.1997.0751 (Pubitemid 127172249)
    • (1997) Atomic Data and Nuclear Data Tables , vol.67 , Issue.2 , pp. 207-224
    • Visscher, L.1    Dyall, K.G.2
  • 27
    • 0001583597 scopus 로고
    • CCCCAK 0010-0765. 10.1135/cccc19881995
    • A. J. Sadlej, Collect. Czech. Chem. Commun. CCCCAK 0010-0765 53, 1995 (1988). 10.1135/cccc19881995
    • (1988) Collect. Czech. Chem. Commun. , vol.53 , pp. 1995
    • Sadlej, A.J.1
  • 28
    • 33645896540 scopus 로고
    • THEODJ 0166-1280. 10.1016/0166-1280(91)89010-X
    • A. J. Sadlej and M. Urban, J. Mol. Struct.: THEOCHEM THEODJ 0166-1280 234, 147 (1991). 10.1016/0166-1280(91)89010-X
    • (1991) J. Mol. Struct.: THEOCHEM , vol.234 , pp. 147
    • Sadlej, A.J.1    Urban, M.2
  • 29
    • 70449382406 scopus 로고    scopus 로고
    • JPCAFH 1089-5639. 10.1021/jp905057q
    • K. G. Dyall, J. Phys. Chem. A JPCAFH 1089-5639 113, 12638 (2009). 10.1021/jp905057q
    • (2009) J. Phys. Chem. A , vol.113 , pp. 12638
    • Dyall, K.G.1
  • 33
    • 0001729921 scopus 로고
    • CHPLBC 0009-2614. 10.1016/0009-2614(85)87200-6
    • C. Amiot, P. Crozet, and J. Verg̀s, Chem. Phys. Lett. CHPLBC 0009-2614 121, 390 (1985). 10.1016/0009-2614(85)87200-6
    • (1985) Chem. Phys. Lett. , vol.121 , pp. 390
    • Amiot, C.1    Crozet, P.2    Verg̀s, J.3
  • 34
    • 0037106420 scopus 로고    scopus 로고
    • JCPSA6 0021-9606. 10.1063/1.1499122
    • C. Amiot and O. Dulieu, J. Chem. Phys. JCPSA6 0021-9606 117, 5155 (2002). 10.1063/1.1499122
    • (2002) J. Chem. Phys. , vol.117 , pp. 5155
    • Amiot, C.1    Dulieu, O.2
  • 40
    • 38349059152 scopus 로고    scopus 로고
    • JCPSA6 0021-9606. 10.1063/1.2816709
    • J. Henriksson, T. Saue, and P. Norman, J. Chem. Phys. JCPSA6 0021-9606 128, 024105 (2008). 10.1063/1.2816709
    • (2008) J. Chem. Phys. , vol.128 , pp. 024105
    • Henriksson, J.1    Saue, T.2    Norman, P.3
  • 41
    • 24144466517 scopus 로고    scopus 로고
    • n (n=0,+1) from scalar relativistic pseudopotential coupled cluster and density functional studies
    • DOI 10.1063/1.1869979, 134307
    • I. S. Lim, P. Schwerdtfeger, T. Shnel, and H. Stoll, J. Chem. Phys. JCPSA6 0021-9606 122, 134307 (2005). 10.1063/1.1869979 (Pubitemid 41237221)
    • (2005) Journal of Chemical Physics , vol.122 , Issue.13 , pp. 1-7
    • Lim, I.S.1    Schwerdtfeger, P.2    Sohnel, T.3    Stoll, H.4
  • 43
    • 36149011366 scopus 로고
    • PHRVAO 0031-899X. 10.1103/PhysRev.73.360
    • H. B. G. Casimir and D. Polder, Phys. Rev. PHRVAO 0031-899X 73, 360 (1948). 10.1103/PhysRev.73.360
    • (1948) Phys. Rev. , vol.73 , pp. 360
    • Casimir, H.B.G.1    Polder, D.2
  • 45
    • 2942627316 scopus 로고    scopus 로고
    • PLRAAN 1050-2947. 10.1103/PhysRevA.69.044701
    • A. Jiemchooroj, B. E. Sernelius, and P. Norman, Phys. Rev. A PLRAAN 1050-2947 69, 044701 (2004). 10.1103/PhysRevA.69.044701
    • (2004) Phys. Rev. A , vol.69 , pp. 044701
    • Jiemchooroj, A.1    Sernelius, B.E.2    Norman, P.3


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