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Volumn 81, Issue 5, 2010, Pages

Mixed quantum-classical dynamics with time-dependent external fields: A time-dependent density-functional-theory approach

Author keywords

[No Author keywords available]

Indexed keywords

DEGREES OF FREEDOM; EXTERNAL ELECTROMAGNETIC FIELD; EXTERNAL FIELDS; FUNCTIONALS; GASPHASE; GROUND-STATE ELECTRONS; KOHN-SHAM ORBITALS; MIXED QUANTUM-CLASSICAL DYNAMICS; NON-ADIABATIC COUPLING; NON-ADIABATIC DYNAMICS; PHOTODISSOCIATION DYNAMICS; QUANTUM NATURE; QUANTUM-CLASSICAL METHODS; SURFACE HOPPING; TIME DEPENDENT DENSITY FUNCTIONAL THEORY; TIME-DEPENDENT; TIME-DEPENDENT DENSITY; TRAJECTORY-BASED;

EID: 77953205656     PISSN: 10502947     EISSN: 10941622     Source Type: Journal    
DOI: 10.1103/PhysRevA.81.052508     Document Type: Article
Times cited : (64)

References (78)
  • 2
    • 0000505339 scopus 로고
    • FDCSB7 0301-7249 10.1039/dc9919100239
    • R. Kosloff and A. Hammerich, Faraday Discuss. FDCSB7 0301-7249 10.1039/dc9919100239 91, 239 (1991).
    • (1991) Faraday Discuss. , vol.91 , pp. 239
    • Kosloff, R.1    Hammerich, A.2
  • 4
  • 6
    • 33645398107 scopus 로고    scopus 로고
    • MOPHAM 1098-0121 10.1103/PhysRevB.73.094204
    • I. Tavernelli, Phys. Rev. B MOPHAM 1098-0121 10.1103/PhysRevB.73.094204 73, 094204 (2006).
    • (2006) Phys. Rev. B , vol.73 , pp. 094204
    • Tavernelli, I.1
  • 7
    • 36849114078 scopus 로고
    • JCPSA6 0021-9606 10.1063/1.1674535
    • W. Miller, J. Chem. Phys. JCPSA6 0021-9606 10.1063/1.1674535 53, 3578 (1970).
    • (1970) J. Chem. Phys. , vol.53 , pp. 3578
    • Miller, W.1
  • 8
    • 36549100281 scopus 로고
    • JCPSA6 0021-9606 10.1063/1.447708
    • M. F. Herman, J. Chem. Phys. JCPSA6 0021-9606 10.1063/1.447708 81, 754 (1984).
    • (1984) J. Chem. Phys. , vol.81 , pp. 754
    • Herman, M.F.1
  • 9
    • 36449008373 scopus 로고
    • JCPSA6 0021-9606 10.1063/1.459848
    • E. Heller, J. Chem. Phys. JCPSA6 0021-9606 10.1063/1.459848 94, 2723 (1991).
    • (1991) J. Chem. Phys. , vol.94 , pp. 2723
    • Heller, E.1
  • 11
    • 2342519779 scopus 로고    scopus 로고
    • JCPSA6 0065-2385 10.1002/0471433462.ch7
    • G. A. Worth and M. A. Robb, Adv. Chem. Phys. JCPSA6 0065-2385 10.1002/0471433462.ch7 124, 355 (2002).
    • (2002) Adv. Chem. Phys. , vol.124 , pp. 355
    • Worth, G.A.1    Robb, M.A.2
  • 12
    • 0038004540 scopus 로고    scopus 로고
    • TCACFW 1432-881X 10.1007/s00214-003-0439-1
    • H. D. Meyer and G. A. Worth, Theor. Chem. Acc. TCACFW 1432-881X 10.1007/s00214-003-0439-1 109, 251 (2003).
    • (2003) Theor. Chem. Acc. , vol.109 , pp. 251
    • Meyer, H.D.1    Worth, G.A.2
  • 14
    • 2242440384 scopus 로고
    • JCPSA6 0021-9606 10.1063/1.1675788
    • J. C. Tully and R. K. Preston, J. Chem. Phys. JCPSA6 0021-9606 10.1063/1.1675788 55, 562 (1971).
    • (1971) J. Chem. Phys. , vol.55 , pp. 562
    • Tully, J.C.1    Preston, R.K.2
  • 15
  • 17
    • 0347855782 scopus 로고    scopus 로고
    • JCPSA6 0021-9606 10.1063/1.474382
    • O. V. Prezhdo and P. J. Rossky, J. Chem. Phys. JCPSA6 0021-9606 10.1063/1.474382 107, 825 (1997).
    • (1997) J. Chem. Phys. , vol.107 , pp. 825
    • Prezhdo, O.V.1    Rossky, P.J.2
  • 18
    • 0000184545 scopus 로고    scopus 로고
    • JCPSA6 0021-9606 10.1063/1.472305
    • I. Krylov and R. Gerber, J. Chem. Phys. JCPSA6 0021-9606 10.1063/1.472305 105, 4626 (1996).
    • (1996) J. Chem. Phys. , vol.105 , pp. 4626
    • Krylov, I.1    Gerber, R.2
  • 19
    • 0037156912 scopus 로고    scopus 로고
    • PRLTAO 0031-9007 10.1103/PhysRevLett.88.166402
    • N. L. Doltsinis and D. Marx, Phys. Rev. Lett. PRLTAO 0031-9007 10.1103/PhysRevLett.88.166402 88, 166402 (2002).
    • (2002) Phys. Rev. Lett. , vol.88 , pp. 166402
    • Doltsinis, N.L.1    Marx, D.2
  • 20
    • 28844431580 scopus 로고    scopus 로고
    • PRLTAO 0031-9007 10.1103/PhysRevLett.95.163001
    • C. F. Craig, W. R. Duncan, and O. V. Prezhdo, Phys. Rev. Lett. PRLTAO 0031-9007 10.1103/PhysRevLett.95.163001 95, 163001 (2005).
    • (2005) Phys. Rev. Lett. , vol.95 , pp. 163001
    • Craig, C.F.1    Duncan, W.R.2    Prezhdo, O.V.3
  • 22
    • 0001385642 scopus 로고    scopus 로고
    • JCPSA6 0021-9606 10.1063/1.478811
    • R. Kapral and G. Ciccotti, J. Chem. Phys. JCPSA6 0021-9606 10.1063/1.478811 110, 8919 (1999).
    • (1999) J. Chem. Phys. , vol.110 , pp. 8919
    • Kapral, R.1    Ciccotti, G.2
  • 25
    • 33646150293 scopus 로고    scopus 로고
    • D. A. Micha and I. Burghardt, editors, Springer Series in Chemical Physics, New York and Heidelberg
    • D. A. Micha, and, I. Burghardt,, editors, Quantum Dynamics of Complex Molecular Systems (Springer Series in Chemical Physics, New York and Heidelberg, 2007).
    • (2007) Quantum Dynamics of Complex Molecular Systems
  • 26
    • 77953199438 scopus 로고    scopus 로고
    • J. Phys. Chem. B
    • R. E. Wyatt Festschrift, J. Phys. Chem. B 111 (special issue), (2007).
    • (2007) , vol.111
    • Wyatt Festschrift, R.E.1
  • 28
    • 29144503732 scopus 로고    scopus 로고
    • JCPSA6 0021-9606 10.1063/1.2130335
    • K. Yagi and K. Takatsuka, J. Chem. Phys. JCPSA6 0021-9606 10.1063/1.2130335 123, 224103 (2005).
    • (2005) J. Chem. Phys. , vol.123 , pp. 224103
    • Yagi, K.1    Takatsuka, K.2
  • 29
    • 33645944934 scopus 로고
    • PRLTAO 0031-9007 10.1103/PhysRevLett.55.2850
    • E. K. U. Gross and W. Kohn, Phys. Rev. Lett. PRLTAO 0031-9007 10.1103/PhysRevLett.55.2850 55, 2850 (1985).
    • (1985) Phys. Rev. Lett. , vol.55 , pp. 2850
    • Gross, E.K.U.1    Kohn, W.2
  • 31
    • 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
  • 32
    • 0001260561 scopus 로고    scopus 로고
    • CHPLBC 0009-2614 10.1016/S0009-2614(99)01149-5
    • S. Hirata and M. Head-Gordon, Chem. Phys. Lett. CHPLBC 0009-2614 10.1016/S0009-2614(99)01149-5 314, 291 (1999).
    • (1999) Chem. Phys. Lett. , vol.314 , pp. 291
    • Hirata, S.1    Head-Gordon, M.2
  • 33
    • 0037338058 scopus 로고    scopus 로고
    • JCPSA6 0021-9606 10.1063/1.1540109
    • J. Hutter, J. Chem. Phys. JCPSA6 0021-9606 10.1063/1.1540109 118, 3928 (2003).
    • (2003) J. Chem. Phys. , vol.118 , pp. 3928
    • Hutter, J.1
  • 36
    • 0037159393 scopus 로고    scopus 로고
    • JCPSA6 0021-9606 10.1063/1.1508368
    • F. Furche and R. Ahlrichs, J. Chem. Phys. JCPSA6 0021-9606 10.1063/1.1508368 117, 7433 (2002).
    • (2002) J. Chem. Phys. , vol.117 , pp. 7433
    • Furche, F.1    Ahlrichs, R.2
  • 40
    • 1642335199 scopus 로고    scopus 로고
    • JACSAT 0002-7863 10.1021/ja039556n
    • A. Dreuw and M. Head-Gordon, J. Am. Chem. Soc. JACSAT 0002-7863 10.1021/ja039556n 126, 4007 (2004).
    • (2004) J. Am. Chem. Soc. , vol.126 , pp. 4007
    • Dreuw, A.1    Head-Gordon, M.2
  • 43
    • 0942298036 scopus 로고    scopus 로고
    • JACSAT 0002-7863 10.1021/ja037806u
    • D. Rappoport and F. Furche, J. Am. Chem. Soc. JACSAT 0002-7863 10.1021/ja037806u 126, 1277 (2004).
    • (2004) J. Am. Chem. Soc. , vol.126 , pp. 1277
    • Rappoport, D.1    Furche, F.2
  • 45
    • 0000361692 scopus 로고    scopus 로고
    • JCPSA6 0021-9606 10.1063/1.480511
    • V. Chernyak and S. Mukamel, J. Chem. Phys. JCPSA6 0021-9606 10.1063/1.480511 112, 3572 (2000).
    • (2000) J. Chem. Phys. , vol.112 , pp. 3572
    • Chernyak, V.1    Mukamel, S.2
  • 46
    • 0037163556 scopus 로고    scopus 로고
    • CHPLBC 0009-2614 10.1016/S0009-2614(02)01214-9
    • R. Baer, Chem. Phys. Lett. CHPLBC 0009-2614 10.1016/S0009-2614(02)01214-9 364, 75 (2002).
    • (2002) Chem. Phys. Lett. , vol.364 , pp. 75
    • Baer, R.1
  • 50
    • 34547898456 scopus 로고    scopus 로고
    • JCPSA6 0021-9606 10.1063/1.2755665
    • C. P. Hu, H. Hirai, and O. Sugino, J. Chem. Phys. JCPSA6 0021-9606 10.1063/1.2755665 127, 064103 (2007).
    • (2007) J. Chem. Phys. , vol.127 , pp. 064103
    • Hu, C.P.1    Hirai, H.2    Sugino, O.3
  • 51
    • 77953217741 scopus 로고    scopus 로고
    • Computer code CPMD, IBM, White Plains, NY, 1990-2001; Max-Planck Institut für Festkörperforschung, Stuttgart, 1997-2001;
    • Computer code CPMD, IBM, White Plains, NY, 1990-2001; Max-Planck Institut für Festkörperforschung, Stuttgart, 1997-2001; [http://www.cpmd.org].
  • 53
    • 36149014733 scopus 로고
    • PHRVAO 0031-899X 10.1103/PhysRev.84.244
    • R. Sternheimer, Phys. Rev. PHRVAO 0031-899X 10.1103/PhysRev.84.244 84, 244 (1951).
    • (1951) Phys. Rev. , vol.84 , pp. 244
    • Sternheimer, R.1
  • 61
    • 42449138820 scopus 로고    scopus 로고
    • JCPSA6 0021-9606 10.1063/1.2904867
    • T. Yonehara and K. Takatsuka, J. Chem. Phys. JCPSA6 0021-9606 10.1063/1.2904867 128, 154104 (2008).
    • (2008) J. Chem. Phys. , vol.128 , pp. 154104
    • Yonehara, T.1    Takatsuka, K.2
  • 62
    • 70549111192 scopus 로고    scopus 로고
    • CMPHC2 0301-0104 10.1016/j.chemphys.2009.09.001
    • T. Yonehara and K. Takatsuka, Chem. Phys. CMPHC2 0301-0104 10.1016/j.chemphys.2009.09.001 366, 115 (2009).
    • (2009) Chem. Phys. , vol.366 , pp. 115
    • Yonehara, T.1    Takatsuka, K.2
  • 64
    • 0000160164 scopus 로고    scopus 로고
    • CMPHC2 1098-0121 10.1103/PhysRevB.54.1703
    • S. Goedecker, M. Teter, and J. Hutter, Phys. Rev. B CMPHC2 1098-0121 10.1103/PhysRevB.54.1703 54, 1703 (1996).
    • (1996) Phys. Rev. B , vol.54 , pp. 1703
    • Goedecker, S.1    Teter, M.2    Hutter, J.3
  • 65
  • 66
    • 25144446255 scopus 로고    scopus 로고
    • TCACFW 1432-881X 10.1007/s00214-005-0655-y
    • M. Krack, Theor. Chem. Acc. TCACFW 1432-881X 10.1007/s00214-005-0655-y 114, 145 (2005).
    • (2005) Theor. Chem. Acc. , vol.114 , pp. 145
    • Krack, M.1
  • 67
    • 4243943295 scopus 로고    scopus 로고
    • PRLTAO 0031-9007 10.1103/PhysRevLett.77.3865
    • J. P. Perdew, K. Burke, and M. Ernzerhof, Phys. Rev. Lett. PRLTAO 0031-9007 10.1103/PhysRevLett.77.3865 77, 3865 (1996).
    • (1996) Phys. Rev. Lett. , vol.77 , pp. 3865
    • Perdew, J.P.1    Burke, K.2    Ernzerhof, M.3
  • 75
    • 33645426115 scopus 로고
    • JCPSA6 1098-0121 10.1103/PhysRevB.43.1993
    • N. Troullier and J. L. Martins, Phys. Rev. B JCPSA6 1098-0121 10.1103/PhysRevB.43.1993 43, 1993 (1991).
    • (1991) Phys. Rev. B , vol.43 , pp. 1993
    • Troullier, N.1    Martins, J.L.2


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