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Volumn 131, Issue 12, 2009, Pages

The molecular mean-field approach for correlated relativistic calculations

Author keywords

[No Author keywords available]

Indexed keywords

APRIORI; COMPONENT LEVELS; CORRELATED ELECTRONS; ELECTRON INTERACTION; HARTREE-FOCK EQUATIONS; MEAN FIELD APPROACH; NEW APPROACHES; PROJECTION TECHNIQUES; RELATIVISTIC CALCULATIONS; TWO-COMPONENT;

EID: 70349630075     PISSN: 00219606     EISSN: None     Source Type: Journal    
DOI: 10.1063/1.3239505     Document Type: Article
Times cited : (244)

References (75)
  • 1
    • 36148931496 scopus 로고
    • 0003-3804,. 10.1016/0003-4916(74)90333-9
    • M. Douglas and N. M. Kroll, Ann. Phys. 0003-3804 82, 89 (1974). 10.1016/0003-4916(74)90333-9
    • (1974) Ann. Phys. , vol.82 , pp. 89
    • Douglas, M.1    Kroll, N.M.2
  • 2
    • 0001246904 scopus 로고
    • 1050-2947,. 10.1103/PhysRevA.32.756
    • B. A. Hess, Phys. Rev. A 1050-2947 32, 756 (1985). 10.1103/PhysRevA.32. 756
    • (1985) Phys. Rev. A , vol.32 , pp. 756
    • Hess, B.A.1
  • 3
    • 26544478463 scopus 로고
    • 1050-2947,. 10.1103/PhysRevA.33.3742
    • B. A. Hess, Phys. Rev. A 1050-2947 33, 3742 (1986). 10.1103/PhysRevA.33. 3742
    • (1986) Phys. Rev. A , vol.33 , pp. 3742
    • Hess, B.A.1
  • 4
    • 0022810794 scopus 로고
    • 0031-8949,. 10.1088/0031-8949/34/5/007
    • C. Chang, M. Pelissier, and P. Durand, Phys. Scr. 0031-8949 34, 394 (1986). 10.1088/0031-8949/34/5/007
    • (1986) Phys. Scr. , vol.34 , pp. 394
    • Chang, C.1    Pelissier, M.2    Durand, P.3
  • 7
    • 0037084374 scopus 로고    scopus 로고
    • Infinite-order two-component theory for relativistic quantum chemistry
    • DOI 10.1063/1.1436462
    • M. Barysz and A. J. Sadlej, J. Chem. Phys. 0021-9606 116, 2696 (2002). 10.1063/1.1436462 (Pubitemid 34198126)
    • (2002) Journal of Chemical Physics , vol.116 , Issue.7 , pp. 2696-2704
    • Barysz, M.1    Sadlej, A.J.2
  • 9
    • 0346421264 scopus 로고    scopus 로고
    • 0021-9606,. 10.1063/1.1623473
    • M. Filatov and D. Cremer, J. Chem. Phys. 0021-9606 119, 11526 (2003). 10.1063/1.1623473
    • (2003) J. Chem. Phys. , vol.119 , pp. 11526
    • Filatov, M.1    Cremer, D.2
  • 10
    • 0000098371 scopus 로고    scopus 로고
    • 0021-9606,. 10.1063/1.473860
    • K. Dyall, J. Chem. Phys. 0021-9606 106, 9618 (1997). 10.1063/1.473860
    • (1997) J. Chem. Phys. , vol.106 , pp. 9618
    • Dyall, K.1
  • 12
    • 29744436245 scopus 로고    scopus 로고
    • Quasirelativistic theory equivalent to fully relativistic theory
    • DOI 10.1063/1.2137315, 241102
    • W. Kutzelnigg and W. Liu, J. Chem. Phys. 0021-9606 123, 241102 (2005). 10.1063/1.2137315 (Pubitemid 43032157)
    • (2005) Journal of Chemical Physics , vol.123 , Issue.24 , pp. 1-4
    • Kutzelnigg, W.1    Liu, W.2
  • 13
    • 33748681329 scopus 로고    scopus 로고
    • Comment on "Quasirelativistic theory equivalent to fully relativistic theory" [J. Chem. Phys. 123, 241102 (2005)]
    • DOI 10.1063/1.2338033
    • M. Filatov, J. Chem. Phys. 0021-9606 125, 107101 (2006). 10.1063/1.2338033 (Pubitemid 44396523)
    • (2006) Journal of Chemical Physics , vol.125 , Issue.10 , pp. 107101
    • Filatov, M.1
  • 14
    • 33748705165 scopus 로고    scopus 로고
    • Response to "Comment on 'Quasirelativistic theory equivalent to fully relativistic theory'" [J. Chem. Phys. 123, 241102 (2005)]
    • DOI 10.1063/1.2338034
    • W. Kutzelnigg and W. Liu, J. Chem. Phys. 0021-9606 125, 107102 (2006). 10.1063/1.2338034 (Pubitemid 44396524)
    • (2006) Journal of Chemical Physics , vol.125 , Issue.10 , pp. 107102
    • Kutzelnigg, W.1    Liu, W.2
  • 15
    • 33847008274 scopus 로고    scopus 로고
    • An infinite-order two-component relativistic Hamiltonian by a simple one-step transformation
    • DOI 10.1063/1.2436882
    • M. Iliaš and T. Saue, J. Chem. Phys. 0021-9606 126, 064102 (2007). 10.1063/1.2436882 (Pubitemid 46266406)
    • (2007) Journal of Chemical Physics , vol.126 , Issue.6 , pp. 064102
    • Ilias, M.1    Saue, T.2
  • 16
    • 70349630582 scopus 로고    scopus 로고
    • The generic acronym "X2C" for exact two-component Hamiltonians resulted from intensive discussions among, during the Twelfth International Conference on the Applications of Density Functional Theory (DFT-2007), Amsterdam, 26-30 August.
    • The generic acronym "X2C" for exact two-component Hamiltonians resulted from intensive discussions among H. J. Aa. Jensen, W. Kutzelnigg, W. Liu, T. Saue, and L. Visscher during the Twelfth International Conference on the Applications of Density Functional Theory (DFT-2007), Amsterdam, 26-30 August 2007.
    • (2007)
    • Jensen, H.J.Aa.1    Kutzelnigg, W.2    Liu, W.3    Saue, T.4    Visscher, L.5
  • 17
    • 33745605779 scopus 로고    scopus 로고
    • Quasirelativistic theory I. Theory in terms of a quasi-relativistic operator
    • DOI 10.1080/00268970600662481, PII R32274530127712
    • W. Kutzelnigg and W. Liu, Mol. Phys. 0026-8976 104, 2225 (2006). 10.1080/00268970600662481 (Pubitemid 43982600)
    • (2006) Molecular Physics , vol.104 , Issue.13-14 , pp. 2225-2240
    • Kutzelnigg, W.1    Liu, W.2
  • 18
    • 0034226915 scopus 로고    scopus 로고
    • 0020-7608,. 10.1002/(SICI)1097-461X(2000)78:6<412::AID-QUA2>3.0. CO;2-U
    • K. G. Dyall, Int. J. Quantum Chem. 0020-7608 78, 412 (2000). 10.1002/(SICI)1097-461X(2000)78:6<412::AID-QUA2>3.0.CO;2-U
    • (2000) Int. J. Quantum Chem. , vol.78 , pp. 412
    • Dyall, K.G.1
  • 19
    • 0000364390 scopus 로고    scopus 로고
    • 0020-7608,. 10.1002/(SICI)1097-461X(1998)68:3<159::AID-QUA3>3.0. CO;2-U
    • V. Kellö and A. J. Sadlej, Int. J. Quantum Chem. 0020-7608 68, 159 (1998). 10.1002/(SICI)1097-461X(1998)68:3<159::AID-QUA3>3.0.CO;2-U
    • (1998) Int. J. Quantum Chem. , vol.68 , pp. 159
    • Kellö, V.1    Sadlej, A.J.2
  • 21
    • 0038346162 scopus 로고    scopus 로고
    • Molecular density functional calculations in the regular relativistic approximation: Method, application to coinage metal diatomics, hydrides, fluorides and chlorides, and comparison with first-order relativistic calculations
    • DOI 10.1063/1.476576, PII S0021960698302263
    • C. van Wüllen, J. Chem. Phys. 0021-9606 109, 392 (1998). 10.1063/1.476576 (Pubitemid 128677971)
    • (1998) Journal of Chemical Physics , vol.109 , Issue.2 , pp. 392-399
    • Van Wullen, C.1
  • 22
    • 0037335347 scopus 로고    scopus 로고
    • 0021-9606,. 10.1063/1.1540615
    • A. Matveev and N. Rösch, J. Chem. Phys. 0021-9606 118, 3997 (2003). 10.1063/1.1540615
    • (2003) J. Chem. Phys. , vol.118 , pp. 3997
    • Matveev, A.1    Rösch, N.2
  • 23
    • 27444438917 scopus 로고    scopus 로고
    • Efficient treatment of the Hartree interaction in the relativistic Kohn-Sham problem
    • DOI 10.1063/1.2079907, 164104
    • A. V. Matveev, S. Majumder, and N. Rösch, J. Chem. Phys. 0021-9606 123, 164104 (2005). 10.1063/1.2079907 (Pubitemid 41528805)
    • (2005) Journal of Chemical Physics , vol.123 , Issue.16 , pp. 1-8
    • Matveev, A.V.1    Majumder, S.2    Rosch, N.3
  • 24
    • 28444485314 scopus 로고    scopus 로고
    • 0021-9606,. 10.1063/1.2133731
    • C. van Wüllen and C. Michauk, J. Chem. Phys. 0021-9606 123, 204113 (2005). 10.1063/1.2133731
    • (2005) J. Chem. Phys. , vol.123 , pp. 204113
    • Van Wüllen, C.1    Michauk, C.2
  • 25
    • 34548675380 scopus 로고    scopus 로고
    • Making four- and two-component relativistic density functional methods fully equivalent based on the idea of "from atoms to molecule"
    • DOI 10.1063/1.2772856
    • D. Peng, W. Liu, Y. Xiao, and L. Cheng, J. Chem. Phys. 0021-9606 127, 104106 (2007). 10.1063/1.2772856 (Pubitemid 47416070)
    • (2007) Journal of Chemical Physics , vol.127 , Issue.10 , pp. 104106
    • Peng, D.1    Liu, W.2    Xiao, Y.3    Cheng, L.4
  • 27
    • 0000479761 scopus 로고
    • 0009-2614,. 10.1016/0009-2614(94)01255-5
    • C. Park and J. E. Almlöf, Chem. Phys. Lett. 0009-2614 231, 269 (1994). 10.1016/0009-2614(94)01255-5
    • (1994) Chem. Phys. Lett. , vol.231 , pp. 269
    • Park, C.1    Almlöf, J.E.2
  • 28
    • 0041880369 scopus 로고    scopus 로고
    • 0021-9606,. 10.1063/1.1594173
    • T. Nakajima and K. Hirao, J. Chem. Phys. 0021-9606 119, 4105 (2003). 10.1063/1.1594173
    • (2003) J. Chem. Phys. , vol.119 , pp. 4105
    • Nakajima, T.1    Hirao, K.2
  • 29
    • 48749119533 scopus 로고    scopus 로고
    • 0009-2614,. 10.1016/j.cplett.2008.07.009
    • J. Seino and M. Hada, Chem. Phys. Lett. 0009-2614 461, 327 (2008). 10.1016/j.cplett.2008.07.009
    • (2008) Chem. Phys. Lett. , vol.461 , pp. 327
    • Seino, J.1    Hada, M.2
  • 32
    • 84973654655 scopus 로고
    • 0003-3804,. 10.1002/and19273892002
    • M. Born and J. R. Oppenheimer, Ann. Phys. 0003-3804 389, 457 (1927). 10.1002/andp.19273892002
    • (1927) Ann. Phys. , vol.389 , pp. 457
    • Born, M.1    Oppenheimer, J.R.2
  • 33
    • 0001458902 scopus 로고
    • 0962-8428,. 10.1098/rsta.1929.0004
    • J. A. Gaunt, Philos. Trans. R. Soc. London 0962-8428 228, 151 (1929). 10.1098/rsta.1929.0004
    • (1929) Philos. Trans. R. Soc. London , vol.228 , pp. 151
    • Gaunt, J.A.1
  • 37
    • 26744434516 scopus 로고
    • 1050-2947,. 10.1103/PhysRevA.24.1167
    • M. H. Mittleman, Phys. Rev. A 1050-2947 24, 1167 (1981). 10.1103/PhysRevA.24.1167
    • (1981) Phys. Rev. A , vol.24 , pp. 1167
    • Mittleman, M.H.1
  • 38
    • 0000291836 scopus 로고
    • 0031-9007,. 10.1103/PhysRevLett.57.1091
    • J. D. Talman, Phys. Rev. Lett. 0031-9007 57, 1091 (1986). 10.1103/PhysRevLett.57.1091
    • (1986) Phys. Rev. Lett. , vol.57 , pp. 1091
    • Talman, J.D.1
  • 39
    • 0031321343 scopus 로고    scopus 로고
    • Relativistic one-electron Hamiltonians 'for electrons only' and the variational treatment of the Dirac equation
    • DOI 10.1016/S0301-0104(97)00240-1
    • W. Kutzelnigg, Chem. Phys. 0301-0104 225, 203 (1997). 10.1016/S0301-0104(97)00240-1 (Pubitemid 128016089)
    • (1997) Chemical Physics , vol.225 , Issue.1-3 , pp. 203-222
    • Kutzelnigg, W.1
  • 43
    • 0034622764 scopus 로고    scopus 로고
    • 0021-9606,. 10.1063/1.1288371
    • L. Visscher and T. Saue, J. Chem. Phys. 0021-9606 113, 3996 (2000). 10.1063/1.1288371
    • (2000) J. Chem. Phys. , vol.113 , pp. 3996
    • Visscher, L.1    Saue, T.2
  • 44
    • 36149017177 scopus 로고
    • 0096-8250,. 10.1103/PhysRev.78.29
    • L. L. Foldy and S. A. Wouthuysen, Phys. Rev. 0096-8250 78, 29 (1950). 10.1103/PhysRev.78.29
    • (1950) Phys. Rev. , vol.78 , pp. 29
    • Foldy, L.L.1    Wouthuysen, S.A.2
  • 46
    • 0001121242 scopus 로고    scopus 로고
    • 0021-9606,. 10.1063/1.478739
    • W. Kutzelnigg, J. Chem. Phys. 0021-9606 110, 8283 (1999). 10.1063/1.478739
    • (1999) J. Chem. Phys. , vol.110 , pp. 8283
    • Kutzelnigg, W.1
  • 49
  • 50
    • 84990631940 scopus 로고
    • 0020-7608,. 10.1002/qua.560250112
    • W. Kutzelnigg, Int. J. Quantum Chem. 0020-7608 25, 107 (1984). 10.1002/qua.560250112
    • (1984) Int. J. Quantum Chem. , vol.25 , pp. 107
    • Kutzelnigg, W.1
  • 51
    • 36449000033 scopus 로고
    • 0021-9606,. 10.1063/1.466508
    • K. G. Dyall, J. Chem. Phys. 0021-9606 100, 2118 (1994). 10.1063/1.466508
    • (1994) J. Chem. Phys. , vol.100 , pp. 2118
    • Dyall, K.G.1
  • 52
    • 0031320413 scopus 로고    scopus 로고
    • Approximate molecular relativistic Dirac-Coulomb calculations using a simple Coulombic correction
    • DOI 10.1007/s002140050280
    • L. Visscher, Theor. Chem. Acc. 1432-881X 98, 68 (1997). 10.1007/s002140050280 (Pubitemid 128003448)
    • (1997) Theoretical Chemistry Accounts , vol.98 , Issue.2-3 , pp. 68-70
    • Visscher, L.1
  • 53
    • 0036605713 scopus 로고    scopus 로고
    • The Dirac equation in quantum chemistry: Strategies to overcome the current computational problems
    • DOI 10.1002/jcc.10036
    • L. Visscher, J. Comput. Chem. 0192-8651 23, 759 (2002). 10.1002/jcc.10036 (Pubitemid 34505220)
    • (2002) Journal of Computational Chemistry , vol.23 , Issue.8 , pp. 759-766
    • Visscher, L.1
  • 54
    • 70349629029 scopus 로고    scopus 로고
    • Ph.D. thesis, University of Southern Denmark.
    • J. K. Pedersen, Ph.D. thesis, University of Southern Denmark, 2004.
    • (2004)
    • Pedersen, J.K.1
  • 55
    • 70349630123 scopus 로고    scopus 로고
    • Ph.D. thesis, University of Oslo.
    • T. Saue, Ph.D. thesis, University of Oslo, 1996.
    • (1996)
    • Saue, T.1
  • 56
    • 33746896646 scopus 로고    scopus 로고
    • Infinite-order quasirelativistic density functional method based on the exact matrix quasirelativistic theory
    • DOI 10.1063/1.2222365
    • W. Liu and D. Peng, J. Chem. Phys. 0021-9606 125, 044102 (2006). 10.1063/1.2222365 (Pubitemid 44183330)
    • (2006) Journal of Chemical Physics , vol.125 , Issue.4 , pp. 044102
    • Liu, W.1    Peng, D.2
  • 58
    • 0031281598 scopus 로고    scopus 로고
    • 0092-640X, () 10.1006/adnd.1997.0751; see also.
    • L. Visscher and K. G. Dyall, At. Data Nucl. Data Tables 0092-640X 67, 207 (1997) 10.1006/adnd.1997.0751; see also http://www.chem.vu.nl/~visscher/ FiniteNuclei/FiniteNuclei.htm.
    • (1997) At. Data Nucl. Data Tables , vol.67 , pp. 207
    • Visscher, L.1    Dyall, K.G.2
  • 59
    • 33746614482 scopus 로고
    • 0021-9606,. 10.1063/1.456153
    • T. H. Dunning, Jr., J. Chem. Phys. 0021-9606 90, 1007 (1989). 10.1063/1.456153
    • (1989) J. Chem. Phys. , vol.90 , pp. 1007
    • Dunning, Jr.T.H.1
  • 61
  • 62
    • 0032221823 scopus 로고    scopus 로고
    • 1432-881X, () 10.1007/s002140050017;, Theor. Chem. Acc. 1432-881X 108, 365 (2002);, Theor. Chem. Acc. 1432-881X 115, 441 (R) (2006) 10.1007/s00214-006-0126-0; basis sets available from the DIRAC web site.
    • K. G. Dyall, Theor. Chem. Acc. 1432-881X 99, 366 (1998) 10.1007/s002140050017; K. G. Dyall, Theor. Chem. Acc. 1432-881X 108, 365 (2002); K. G. Dyall, Theor. Chem. Acc. 1432-881X 115, 441 (R) (2006) 10.1007/s00214-006-0126-0; basis sets available from the DIRAC web site: http://wiki.chem.vu.nl/dirac/index.php/Dirac-Program.
    • (1998) Theor. Chem. Acc. , vol.99 , pp. 366
    • Dyall, K.G.1    Dyall, K.G.2    Dyall, K.G.3
  • 64
    • 0001605640 scopus 로고    scopus 로고
    • 1050-2947,. 10.1103/PhysRevA.60.3575
    • V. Kellö and A. J. Sadlej, Phys. Rev. A 1050-2947 60, 3575 (1999). 10.1103/PhysRevA.60.3575
    • (1999) Phys. Rev. A , vol.60 , pp. 3575
    • Kellö, V.1    Sadlej, A.J.2
  • 65
    • 0035656801 scopus 로고    scopus 로고
    • Formulation and implementation of the relativistic fock-space coupled cluster method for molecules
    • DOI 10.1063/1.1415746
    • L. Visscher, E. Eliav, and U. Kaldor, J. Chem. Phys. 0021-9606 115, 9720 (2001). 10.1063/1.1415746 (Pubitemid 34000269)
    • (2001) Journal of Chemical Physics , vol.115 , Issue.21 , pp. 9720-9726
    • Visscher, L.1    Eliav, E.2    Kaldor, U.3
  • 66
    • 0035581425 scopus 로고    scopus 로고
    • Inclusion of mean-field spin-orbit effects based on all-electron two-component spinors: Pilot calculations on atomic and molecular properties
    • DOI 10.1063/1.1413510
    • M. Iliaš, V. Kellö, L. Visscher, and B. Schimmelpfennig, J. Chem. Phys. 0021-9606 115, 9667 (2001). 10.1063/1.1413510 (Pubitemid 33147328)
    • (2001) Journal of Chemical Physics , vol.115 , Issue.21 , pp. 9667-9674
    • Ilias, M.1    Kello, V.2    Visscher, L.3    Schimmelpfennig, B.4
  • 67
    • 70349614805 scopus 로고    scopus 로고
    • program AMFI, Stockholm, Sweden.
    • B. Schimmelpfennig, program AMFI, Stockholm, Sweden.
    • Schimmelpfennig, B.1
  • 68
    • 0035526923 scopus 로고    scopus 로고
    • 0022-2852,. 10.1006/jms2000.8257
    • C. E. Miller and B. J. Drouin, J. Mol. Spectrosc. 0022-2852 205, 312 (2001). 10.1006/jmsp.2000.8257
    • (2001) J. Mol. Spectrosc. , vol.205 , pp. 312
    • Miller, C.E.1    Drouin, B.J.2


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