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Volumn 82, Issue 1, 2010, Pages

Energy transfer and Förster's dipole coupling approximation investigated in a real-time Kohn-Sham scheme

Author keywords

[No Author keywords available]

Indexed keywords

DIPOLE COUPLING; KOHN SHAM EQUATIONS; KOHN-SHAM SCHEME; SMALL MOLECULES; TIME PROPAGATION;

EID: 77954939850     PISSN: 10502947     EISSN: 10941622     Source Type: Journal    
DOI: 10.1103/PhysRevA.82.012509     Document Type: Article
Times cited : (22)

References (87)
  • 1
    • 67449108637 scopus 로고    scopus 로고
    • ARPLAP 0066-426X 10.1146/annurev.physchem.040808.090259
    • Y.-C. Cheng and G. R. Fleming, Annu. Rev. Phys. Chem. ARPLAP 0066-426X 10.1146/annurev.physchem.040808.090259 60, 241 (2009).
    • (2009) Annu. Rev. Phys. Chem. , vol.60 , pp. 241
    • Cheng, Y.-C.1    Fleming, G.R.2
  • 2
    • 0036759653 scopus 로고    scopus 로고
    • CHREAY 0009-2665 10.1021/cr0101252
    • S. Tretiak and S. Mukamel, Chem. Rev. CHREAY 0009-2665 10.1021/cr0101252 102, 3171 (2002).
    • (2002) Chem. Rev. , vol.102 , pp. 3171
    • Tretiak, S.1    Mukamel, S.2
  • 4
    • 0022594397 scopus 로고
    • APPLAB 0003-6951 10.1063/1.96937
    • C. W. Tang, Appl. Phys. Lett. APPLAB 0003-6951 10.1063/1.96937 48, 183 (1986).
    • (1986) Appl. Phys. Lett. , vol.48 , pp. 183
    • Tang, C.W.1
  • 5
    • 77950124038 scopus 로고    scopus 로고
    • APPLAB 1936-0851 10.1021/nn100422a
    • J. I. Basham, G. K. Mor, and C. A. Grimes, ACS Nano APPLAB 1936-0851 10.1021/nn100422a 4, 1253 (2010).
    • (2010) ACS Nano , vol.4 , pp. 1253
    • Basham, J.I.1    Mor, G.K.2    Grimes, C.A.3
  • 6
    • 0033552919 scopus 로고    scopus 로고
    • NATUAS 0028-0836 10.1038/16393
    • R. H. Friend, Nature (London) NATUAS 0028-0836 10.1038/16393 397, 121 (1999).
    • (1999) Nature (London) , vol.397 , pp. 121
    • Friend, R.H.1
  • 7
    • 0036142384 scopus 로고    scopus 로고
    • CMPHC2 0301-0104 10.1016/S0301-0104(01)00533-X
    • G. D. Scholes, Chem. Phys. CMPHC2 0301-0104 10.1016/S0301-0104(01)00533-X 275, 373 (2002).
    • (2002) Chem. Phys. , vol.275 , pp. 373
    • Scholes, G.D.1
  • 8
    • 0001171934 scopus 로고    scopus 로고
    • JPCBFK 1520-6106 10.1021/jp993435l
    • G. D. Scholes and G. R. Fleming, J. Phys. Chem. B JPCBFK 1520-6106 10.1021/jp993435l 104, 1854 (2000).
    • (2000) J. Phys. Chem. B , vol.104 , pp. 1854
    • Scholes, G.D.1    Fleming, G.R.2
  • 10
    • 0345060761 scopus 로고
    • CHREAY 0009-2665 10.1021/cr00005a007
    • M. D. Newton, Chem. Rev. CHREAY 0009-2665 10.1021/cr00005a007 91, 767 (1991).
    • (1991) Chem. Rev. , vol.91 , pp. 767
    • Newton, M.D.1
  • 11
    • 3943082506 scopus 로고    scopus 로고
    • CHREAY 0009-2665 10.1021/cr941193+
    • S. Speiser, Chem. Rev. CHREAY 0009-2665 10.1021/cr941193+ 96, 1953 (1996).
    • (1996) Chem. Rev. , vol.96 , pp. 1953
    • Speiser, S.1
  • 12
    • 34250965243 scopus 로고
    • NATWAY 0028-1042 10.1007/BF00585226
    • Th. Förster, Naturwiss. NATWAY 0028-1042 10.1007/BF00585226 33, 166 (1946).
    • (1946) Naturwiss. , vol.33 , pp. 166
    • Förster, Th.1
  • 13
    • 84981779372 scopus 로고
    • ANPYA2 0003-3804 10.1002/andp.19484370105
    • Th. Förster, Ann. Phys. (NY) ANPYA2 0003-3804 10.1002/andp. 19484370105 437, 55 (1948).
    • (1948) Ann. Phys. (NY) , vol.437 , pp. 55
    • Förster, Th.1
  • 14
    • 0002413436 scopus 로고
    • in edited by O. Sinnanoglu Academic Press, New York
    • Th. Förster, in Modern Quantum Chemistry, edited by, O. Sinnanoglu, (Academic Press, New York, 1965), Vol. 3, pp. 93-137.
    • (1965) Modern Quantum Chemistry , pp. 93-137
    • Förster, Th.1
  • 15
    • 0043283159 scopus 로고    scopus 로고
    • ARPLAP 0066-426X 10.1146/annurev.physchem.54.011002.103746
    • G. D. Scholes, Annu. Rev. Phys. Chem. ARPLAP 0066-426X 10.1146/annurev.physchem.54.011002.103746 54, 57 (2003).
    • (2003) Annu. Rev. Phys. Chem. , vol.54 , pp. 57
    • Scholes, G.D.1
  • 17
    • 33748804923 scopus 로고    scopus 로고
    • CMPHC2 0301-0104 10.1016/j.chemphys.2006.07.030
    • Ch. Scharf, Chem. Phys. CMPHC2 0301-0104 10.1016/j.chemphys.2006.07.030 328, 403 (2006).
    • (2006) Chem. Phys. , vol.328 , pp. 403
    • Scharf, Ch.1
  • 23
    • 0017795758 scopus 로고
    • ARBOAW 0066-4154 10.1146/annurev.bi.47.070178.004131
    • L. Stryer, Annu. Rev. Biochem. ARBOAW 0066-4154 10.1146/annurev.bi.47. 070178.004131 47, 819 (1978).
    • (1978) Annu. Rev. Biochem. , vol.47 , pp. 819
    • Stryer, L.1
  • 28
  • 29
    • 65649089451 scopus 로고    scopus 로고
    • JPCAFH 1089-5639 10.1021/jp811395r
    • E. Dolghih, J. Phys. Chem. A JPCAFH 1089-5639 10.1021/jp811395r 113, 4639 (2009).
    • (2009) J. Phys. Chem. A , vol.113 , pp. 4639
    • Dolghih, E.1
  • 30
    • 33144461104 scopus 로고    scopus 로고
    • PIAADM 0253-4134 10.1007/BF02708762
    • S. Saini, H. Singh, and B. Bagchi, J. Chem. Sci. PIAADM 0253-4134 10.1007/BF02708762 118, 23 (2006).
    • (2006) J. Chem. Sci. , vol.118 , pp. 23
    • Saini, S.1    Singh, H.2    Bagchi, B.3
  • 32
    • 43949103409 scopus 로고    scopus 로고
    • JCPSA6 0021-9606 10.1063/1.2913247
    • R. Baer and E. Rabani, J. Chem. Phys. JCPSA6 0021-9606 10.1063/1.2913247 128, 184710 (2008).
    • (2008) J. Chem. Phys. , vol.128 , pp. 184710
    • Baer, R.1    Rabani, E.2
  • 36
    • 34047256403 scopus 로고    scopus 로고
    • JCPSA6 0021-9606 10.1063/1.2713754
    • J. Neugebauer, J. Chem. Phys. JCPSA6 0021-9606 10.1063/1.2713754 126, 134116 (2007).
    • (2007) J. Chem. Phys. , vol.126 , pp. 134116
    • Neugebauer, J.1
  • 37
    • 39849098590 scopus 로고    scopus 로고
    • JPCBFK 1520-6106 10.1021/jp709956k
    • J. Neugebauer, J. Phys. Chem. B JPCBFK 1520-6106 10.1021/jp709956k 112, 2207 (2008).
    • (2008) J. Phys. Chem. B , vol.112 , pp. 2207
    • Neugebauer, J.1
  • 38
    • 39749117650 scopus 로고    scopus 로고
    • JCPSA6 0021-9606 10.1063/1.2829531
    • B. Fückel, J. Chem. Phys. JCPSA6 0021-9606 10.1063/1.2829531 128, 074505 (2008).
    • (2008) J. Chem. Phys. , vol.128 , pp. 074505
    • Fückel, B.1
  • 41
    • 67849118682 scopus 로고    scopus 로고
    • JCPSA6 1549-9618 10.1021/ct9001366
    • C. Curutchet, J. Chem. Theory Comput. JCPSA6 1549-9618 10.1021/ct9001366 5, 1838 (2009).
    • (2009) J. Chem. Theory Comput. , vol.5 , pp. 1838
    • Curutchet, C.1
  • 43
    • 0002301101 scopus 로고    scopus 로고
    • in edited by R. F. Nalewajski, Top. Curr. Chem. (Springer, Berlin
    • E. K. U. Gross, J. F. Dobson, and M. Petersilka, in Density Functional Theory, edited by, R. F. Nalewajski, Top. Curr. Chem. (Springer, Berlin, 1996), Vol. 181, p. 81.
    • (1996) Density Functional Theory , pp. 81
    • Gross, E.K.U.1    Dobson, J.F.2    Petersilka, M.3
  • 45
    • 0001456831 scopus 로고    scopus 로고
    • JCPSA6 1098-0121 10.1103/PhysRevB.54.4484
    • K. Yabana and G. F. Bertsch, Phys. Rev. B JCPSA6 1098-0121 10.1103/PhysRevB.54.4484 54, 4484 (1996).
    • (1996) Phys. Rev. B , vol.54 , pp. 4484
    • Yabana, K.1    Bertsch, G.F.2
  • 47
    • 0000131593 scopus 로고    scopus 로고
    • PLRAAN 1050-2947 10.1103/PhysRevA.55.3406
    • X.-M. Tong and S.-I. Chu, Phys. Rev. A PLRAAN 1050-2947 10.1103/PhysRevA.55.3406 55, 3406 (1997).
    • (1997) Phys. Rev. A , vol.55 , pp. 3406
    • Tong, X.-M.1    Chu, S.-I.2
  • 48
    • 0002805577 scopus 로고    scopus 로고
    • IJQCB2 0020-7608 10.1002/(SICI)1097-461X(1999)75:1<55::AID-QUA63.0. CO;2-K
    • K. Yabana and G. F. Bertsch, Int. J. Quantum Chem. IJQCB2 0020-7608 10.1002/(SICI)1097-461X(1999)75:1<55::AID-QUA63.0.CO;2-K 75, 55 (1999).
    • (1999) Int. J. Quantum Chem. , vol.75 , pp. 55
    • Yabana, K.1    Bertsch, G.F.2
  • 50
    • 3342927029 scopus 로고    scopus 로고
    • ARPLAP 0066-426X 10.1146/annurev.physchem.55.091602.094449
    • M. A. L. Marques and E. K. U. Gross, Annu. Rev. Phys. Chem. ARPLAP 0066-426X 10.1146/annurev.physchem.55.091602.094449 55, 427 (2004).
    • (2004) Annu. Rev. Phys. Chem. , vol.55 , pp. 427
    • Marques, M.A.L.1    Gross, E.K.U.2
  • 51
    • 34447335612 scopus 로고    scopus 로고
    • ARPLAP 1098-0121 10.1103/PhysRevB.76.035413
    • M. Mundt and S. Kümmel, Phys. Rev. B ARPLAP 1098-0121 10.1103/PhysRevB.76.035413 76, 035413 (2007).
    • (2007) Phys. Rev. B , vol.76 , pp. 035413
    • Mundt, M.1    Kümmel, S.2
  • 52
    • 70349266726 scopus 로고    scopus 로고
    • ARPLAP 0219-6336 10.1142/S0219633609004915
    • M. Mundt, J. Theor. Comput. Chem. ARPLAP 0219-6336 10.1142/ S0219633609004915 8, 561 (2009).
    • (2009) J. Theor. Comput. Chem. , vol.8 , pp. 561
    • Mundt, M.1
  • 57
    • 33747770253 scopus 로고    scopus 로고
    • PLRAAN 1050-2947 10.1103/PhysRevA.74.022511
    • M. Mundt and S. Kümmel, Phys. Rev. A PLRAAN 1050-2947 10.1103/PhysRevA.74.022511 74, 022511 (2006).
    • (2006) Phys. Rev. A , vol.74 , pp. 022511
    • Mundt, M.1    Kümmel, S.2
  • 58
    • 38949161803 scopus 로고    scopus 로고
    • PRLTAO 0031-9007 10.1103/PhysRevLett.100.056404
    • H. O. Wijewardane and C. A. Ullrich, Phys. Rev. Lett. PRLTAO 0031-9007 10.1103/PhysRevLett.100.056404 100, 056404 (2008).
    • (2008) Phys. Rev. Lett. , vol.100 , pp. 056404
    • Wijewardane, H.O.1    Ullrich, C.A.2
  • 59
    • 18244397526 scopus 로고
    • JCPSA6 0021-9606 10.1063/1.1699044
    • D. L. Dexter, J. Chem. Phys. JCPSA6 0021-9606 10.1063/1.1699044 21, 836 (1953).
    • (1953) J. Chem. Phys. , vol.21 , pp. 836
    • Dexter, D.L.1
  • 60
    • 66449116600 scopus 로고    scopus 로고
    • ACHRE4 0001-4842 10.1021/ar800153f
    • C.-P. Hsu, Acc. Chem. Res. ACHRE4 0001-4842 10.1021/ar800153f 42, 509 (2009).
    • (2009) Acc. Chem. Res. , vol.42 , pp. 509
    • Hsu, C.-P.1
  • 61
    • 33645426115 scopus 로고
    • Norm conserving pseudopotentials of Troullier-Martins [, ARPLAP 1098-0121 10.1103/PhysRevB.43.1993
    • Norm conserving pseudopotentials of Troullier-Martins [N. Troullier and J. L. Martins, Phys. Rev. B ARPLAP 1098-0121 10.1103/PhysRevB.43.1993 43, 1993 (1991)] type were used.
    • (1991) Phys. Rev. B , vol.43 , pp. 1993
    • Troullier, N.1    Martins, J.L.2
  • 62
    • 77954898860 scopus 로고    scopus 로고
    • In test calculations the actual differences that we observed in the dynamics when using either vHddv or vHddE were rather small. This was a consequence of low density in the regions of space where the two approximations differ.
    • In test calculations the actual differences that we observed in the dynamics when using either v H dd v or v H dd E were rather small. This was a consequence of low density in the regions of space where the two approximations differ.
  • 63
    • 28844482562 scopus 로고    scopus 로고
    • PRLTAO 0031-9007 10.1103/PhysRevLett.95.203004
    • M. Mundt and S. Kümmel, Phys. Rev. Lett. PRLTAO 0031-9007 10.1103/PhysRevLett.95.203004 95, 203004 (2005).
    • (2005) Phys. Rev. Lett. , vol.95 , pp. 203004
    • Mundt, M.1    Kümmel, S.2
  • 64
    • 38049123534 scopus 로고    scopus 로고
    • RMPHAT 0034-6861 10.1103/RevModPhys.80.3
    • S. Kümmel and L. Kronik, Rev. Mod. Phys. RMPHAT 0034-6861 10.1103/RevModPhys.80.3 80, 3 (2008).
    • (2008) Rev. Mod. Phys. , vol.80 , pp. 3
    • Kümmel, S.1    Kronik, L.2
  • 65
    • 67749120522 scopus 로고    scopus 로고
    • JACSAT 0002-7863 10.1021/ja8087482
    • T. Stein, L. Kronik, and R. Baer, J. Am. Chem. Soc. JACSAT 0002-7863 10.1021/ja8087482 131, 2818 (2009).
    • (2009) J. Am. Chem. Soc. , vol.131 , pp. 2818
    • Stein, T.1    Kronik, L.2    Baer, R.3
  • 66
    • 41749086888 scopus 로고    scopus 로고
    • PRLTAO 0031-9007 10.1103/PhysRevLett.100.133004
    • T. Körzdörfer, M. Mundt, and S. Kümmel, Phys. Rev. Lett. PRLTAO 0031-9007 10.1103/PhysRevLett.100.133004 100, 133004 (2008).
    • (2008) Phys. Rev. Lett. , vol.100 , pp. 133004
    • Körzdörfer, T.1    Mundt, M.2    Kümmel, S.3
  • 67
    • 77954936398 scopus 로고    scopus 로고
    • Charge-transfer states may also play a role at large separation if they enter, e.g., as pathways that are not optically excited. In our study here we focus on optical excitation.
    • Charge-transfer states may also play a role at large separation if they enter, e.g., as pathways that are not optically excited. In our study here we focus on optical excitation.
  • 68
    • 77954924843 scopus 로고    scopus 로고
    • As local approximations always underestimate the charge-transfer excitation energy, one will see the charge transfer earlier when using local functionals than it occurs in nature (i.e., one will be warned when monitoring the charge in the real-time approach).
    • As local approximations always underestimate the charge-transfer excitation energy, one will see the charge transfer earlier when using local functionals than it occurs in nature (i.e., one will be warned when monitoring the charge in the real-time approach).
  • 69
    • 33646134373 scopus 로고    scopus 로고
    • PSSBBD 0370-1972 10.1002/pssb.200541463
    • L. Kronik, Phys. Status Solidi B PSSBBD 0370-1972 10.1002/pssb.200541463 243, 1063 (2006).
    • (2006) Phys. Status Solidi B , vol.243 , pp. 1063
    • Kronik, L.1
  • 70
    • 0000935885 scopus 로고    scopus 로고
    • JCPSA6 0021-9606 10.1063/1.481031
    • D. Beljonne, J. Chem. Phys. JCPSA6 0021-9606 10.1063/1.481031 112, 4749 (2000).
    • (2000) J. Chem. Phys. , vol.112 , pp. 4749
    • Beljonne, D.1
  • 73
    • 77954950017 scopus 로고    scopus 로고
    • The change in the excitation energies when going from TDLDA to a functional including a percentage of exact exchange [time-dependent Becke three-parameter Lee-Yang-Parr hybrid functional (TDB3LYP)] are of the order of 0.2 eV for the excitations of C7H6O that carry appreciable oscillator strength. As charge-transfer excitations would be more sensitive to the fraction of the Fock exchange this is another confirmation for the fact that we are not looking at charge-transfer excitations.
    • The change in the excitation energies when going from TDLDA to a functional including a percentage of exact exchange [time-dependent Becke three-parameter Lee-Yang-Parr hybrid functional (TDB3LYP)] are of the order of 0.2 eV for the excitations of C 7 H 6 O that carry appreciable oscillator strength. As charge-transfer excitations would be more sensitive to the fraction of the Fock exchange this is another confirmation for the fact that we are not looking at charge-transfer excitations.
  • 74
    • 77954892510 scopus 로고    scopus 로고
    • We checked up to a separation of 40 bohr that the differences in the dipole moment decrease continuously.
    • We checked up to a separation of 40 bohr that the differences in the dipole moment decrease continuously.
  • 75
    • 0008436075 scopus 로고
    • Dt. Verl. der Wiss., Berlin
    • A. S. Davydov, Quantenmechanik (Dt. Verl. der Wiss., Berlin, 1967), p. 519.
    • (1967) Quantenmechanik , pp. 519
    • Davydov, A.S.1
  • 76
    • 84984119543 scopus 로고
    • PSSBBD 0370-1972 10.1002/pssb.19680300142
    • A. S. Davydov, Phys. Status Solidi PSSBBD 0370-1972 10.1002/pssb. 19680300142 30, 357 (1968).
    • (1968) Phys. Status Solidi , vol.30 , pp. 357
    • Davydov, A.S.1
  • 79
    • 3342998833 scopus 로고    scopus 로고
    • PRLTAO 0031-9007 10.1103/PhysRevLett.90.043005
    • H. Appel, E. K. U. Gross, and K. Burke, Phys. Rev. Lett. PRLTAO 0031-9007 10.1103/PhysRevLett.90.043005 90, 043005 (2003).
    • (2003) Phys. Rev. Lett. , vol.90 , pp. 043005
    • Appel, H.1    Gross, E.K.U.2    Burke, K.3
  • 80
    • 77954948030 scopus 로고    scopus 로고
    • P. Elliott, K. Burke, and F. Furche, arXiv: cond-mat/0703590
    • P. Elliott, K. Burke, and F. Furche, arXiv: cond-mat/0703590.
  • 81
    • 0031569306 scopus 로고    scopus 로고
    • APNYA6 0003-4916 10.1006/aphy.1996.5654
    • F. Calvayrac, P. G. Reinhard, and E. Suraud, Ann. Phys. APNYA6 0003-4916 10.1006/aphy.1996.5654 255, 125 (1997).
    • (1997) Ann. Phys. , vol.255 , pp. 125
    • Calvayrac, F.1    Reinhard, P.G.2    Suraud, E.3
  • 83
    • 77954930540 scopus 로고    scopus 로고
    • turbomole V6.0 2009, a development of the University of Karlsruhe and Forschungszentrum Karlsruhe GmbH, 1989-2007, turbomole GmbH, since
    • turbomole V6.0 2009, a development of the University of Karlsruhe and Forschungszentrum Karlsruhe GmbH, 1989-2007, turbomole GmbH, since 2007; available from [http://www.turbomole.com].
    • (2007)
  • 85
    • 20844440459 scopus 로고    scopus 로고
    • in edited by M. Olivucci (Elsevier, Amsterdam
    • F. Furche and D. Rappoport, in Computational Photochemistry, Theoretical and Computational Chemistry, edited by, M. Olivucci, (Elsevier, Amsterdam, 2005), Vol. 16, Chap. III.
    • (2005) Computational Photochemistry
    • Furche, F.1    Rappoport, D.2


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