메뉴 건너뛰기




Volumn 132, Issue 20, 2010, Pages

Doubly, triply, and multiply excited states from a constrained optimized effective potential method

Author keywords

[No Author keywords available]

Indexed keywords

CONSTRAINED MINIMIZATION; DOUBLY EXCITED STATE; EXCHANGE-CORRELATIONS; EXCITED ENERGIES; HE ATOMS; MULTIPLY EXCITED STATE; OPTIMIZED EFFECTIVE POTENTIAL; OPTIMIZED EFFECTIVE POTENTIAL METHOD; ORTHOGONALITY CONSTRAINTS; PRACTICAL CALCULATION; PROJECTION METHOD; TIME-DEPENDENT DENSITY FUNCTIONAL METHODS;

EID: 77953046867     PISSN: 00219606     EISSN: None     Source Type: Journal    
DOI: 10.1063/1.3443777     Document Type: Article
Times cited : (25)

References (75)
  • 1
    • 36149005506 scopus 로고
    • 10.1103/PhysRev.90.317
    • R. T. Sharp and G. K. Horton, Phys. Rev 90, 317 (1953). 10.1103/PhysRev.90.317
    • (1953) Phys. Rev. , vol.90 , pp. 317
    • Sharp, R.T.1    Horton, G.K.2
  • 3
    • 10644250257 scopus 로고
    • 10.1103/PhysRev.136.B864
    • P. Hohenberg and W. Kohn, Phys. Rev. 136, B864 (1964). 10.1103/PhysRev.136.B864
    • (1964) Phys. Rev. , vol.136 , pp. 864
    • Hohenberg, P.1    Kohn, W.2
  • 4
    • 0042113153 scopus 로고
    • 10.1103/PhysRev.140.A1133
    • W. Kohn and L. J. Sham, Phys. Rev 140, A1133 (1965). 10.1103/PhysRev.140. A1133
    • (1965) Phys. Rev. , vol.140 , pp. 1133
    • Kohn, W.1    Sham, L.J.2
  • 9
    • 84904787908 scopus 로고    scopus 로고
    • 10.1016/S(98)00081-7
    • R. Singh and B. M. Deb, Phys. Rep. 311, 47 (1999). 10.1016/S(98)00081-7
    • (1999) Phys. Rep. , vol.311 , pp. 47
    • Singh, R.1    Deb, B.M.2
  • 11
    • 68549099779 scopus 로고    scopus 로고
    • 10.1103/PhysRevA.80.012508
    • P. W. Ayers and M. Levy, Phys. Rev. A 80, 012508 (2009). 10.1103/PhysRevA.80.012508
    • (2009) Phys. Rev. A , vol.80 , pp. 012508
    • Ayers, P.W.1    Levy, M.2
  • 14
    • 0035963305 scopus 로고    scopus 로고
    • 10.1088//34/12/305
    • A. Nagy, J. Phys. B 34, 2363 (2001). 10.1088//34/12/305
    • (2001) J. Phys. B , vol.34 , pp. 2363
    • Nagy, A.1
  • 15
    • 0036610059 scopus 로고    scopus 로고
    • Ensemble-Hartree-Fock scheme for excited states. The optimized effective potential method
    • DOI 10.1016/S0921-4526(02)00799-8, PII S0921452602007998
    • N. I. Gidopoulos, P. G. Papaconstantinou, and E. K. U. Gross, Physica B PHYBE3 0921-4526 318, 328 (2002). 10.1016/S0921-4526(02)00799-8 (Pubitemid 34732178)
    • (2002) Physica B: Condensed Matter , vol.318 , Issue.4 , pp. 328-332
    • Gidopoulos, N.I.1    Papaconstantinou, P.G.2    Gross, E.K.U.3
  • 19
    • 4243502702 scopus 로고
    • 10.1088//12/24/013
    • A. K. Theophilou, J. Phys. C 12, 5419 (1979). 10.1088//12/24/013
    • (1979) J. Phys. C , vol.12 , pp. 5419
    • Theophilou, A.K.1
  • 21
    • 0000573260 scopus 로고
    • 10.1103/PhysRevA.34.737
    • W. Kohn, Phys. Rev. A 34, 737 (1986). 10.1103/PhysRevA.34.737
    • (1986) Phys. Rev. A , vol.34 , pp. 737
    • Kohn, W.1
  • 25
    • 0000947119 scopus 로고    scopus 로고
    • 10.1103/PhysRevLett.83.4361
    • M. Levy and A. Nagy, Phys. Rev. Lett. 83, 4361 (1999). 10.1103/PhysRevLett.83.4361
    • (1999) Phys. Rev. Lett. , vol.83 , pp. 4361
    • Levy, M.1    Nagy, A.2
  • 26
    • 0035331824 scopus 로고    scopus 로고
    • 10.1103/PhysRevA.63.052502
    • A. Nagy and M. Levy, Phys. Rev. A 63, 052502 (2001). 10.1103/PhysRevA.63. 052502
    • (2001) Phys. Rev. A , vol.63 , pp. 052502
    • Nagy, A.1    Levy, M.2
  • 27
    • 0038235632 scopus 로고    scopus 로고
    • 10.1103/PhysRevA.59.3359
    • A. Görling, Phys. Rev. A 59, 3359 (1999). 10.1103/PhysRevA.59.3359
    • (1999) Phys. Rev. A , vol.59 , pp. 3359
    • Görling, A.1
  • 28
    • 22544480551 scopus 로고    scopus 로고
    • Open-shell localized Hartree-Fock method based on the generalized adiabatic connection Kohn-Sham formalism for a self-consistent treatment of excited states
    • DOI 10.1063/1.1938868, 244102
    • V. Vitale, F. D. Sala, and A. Görling, J. Chem. Phys 122, 244102 (2005). 10.1063/1.1938868 (Pubitemid 41012616)
    • (2005) Journal of Chemical Physics , vol.122 , Issue.24 , pp. 1-17
    • Vitale, V.1    Della Sala, F.2    Gorling, A.3
  • 29
  • 31
    • 0000905794 scopus 로고    scopus 로고
    • Improving virtual Kohn-Sham orbitals and eigenvalues: Application to excitation energies and static polarizabilities
    • DOI 10.1063/1.477711, PII S0021960698309460
    • D. J. Tozer and N. C. Handy, J. Chem. Phys 109, 10180 (1998). 10.1063/1.477711 (Pubitemid 128678452)
    • (1998) Journal of Chemical Physics , vol.109 , Issue.23 , pp. 10180-10189
    • Tozer, D.J.1    Handy, N.C.2
  • 34
    • 33645132891 scopus 로고    scopus 로고
    • 10.1134/1.2135842
    • V. N. Glushkov, Opt. Spectrosc. 99, 684 (2005). 10.1134/1.2135842
    • (2005) Opt. Spectrosc. , vol.99 , pp. 684
    • Glushkov, V.N.1
  • 35
    • 34248218500 scopus 로고    scopus 로고
    • Optimized effective potential method for individual low-lying excited states
    • DOI 10.1063/1.2733657
    • V. N. Glushkov and M. Levy, J. Chem. Phys 126, 174106 (2007). 10.1063/1.2733657 (Pubitemid 46717779)
    • (2007) Journal of Chemical Physics , vol.126 , Issue.17 , pp. 174106
    • Glushkov, V.N.1    Levy, M.2
  • 36
    • 35248892475 scopus 로고    scopus 로고
    • Constrained optimized potential method and second-order correlation energy for excited states
    • DOI 10.1002/qua.21464
    • V. N. Glushkov and N. Gidopolous, Int. J. Quantum Chem. 107, 2604 (2007). 10.1002/qua.21464 (Pubitemid 47560651)
    • (2007) International Journal of Quantum Chemistry , vol.107 , Issue.14 , pp. 2604-2615
    • Glushkov, V.N.1    Gidopoulos, N.2
  • 37
    • 0036733868 scopus 로고    scopus 로고
    • Application of the local self-consistent-field method to core-ionized and core-excited molecules, polymers, and proteins: True orthogonality between ground and excited states
    • DOI 10.1063/1.1496462
    • N. Ferré and X. Assfeld, J. Chem. Phys 117, 4119 (2002). 10.1063/1.1496462 (Pubitemid 35037644)
    • (2002) Journal of Chemical Physics , vol.117 , Issue.9 , pp. 4119-4125
    • Ferre, N.1    Assfeld, X.2
  • 45
    • 0036261832 scopus 로고    scopus 로고
    • Spin-unrestricted formalism for a partially restricted Hartree-Fock approach
    • DOI 10.1023/A:1015486430744
    • V. N. Glushkov, J. Math. Chem. 31, 91 (2002). 10.1023/A:1015486430744 (Pubitemid 37115199)
    • (2002) Journal of Mathematical Chemistry , vol.31 , Issue.1 , pp. 91-103
    • Glushkov, V.N.1
  • 46
  • 47
    • 0032562310 scopus 로고    scopus 로고
    • 10.1016/S0009-2614(98)00142-0
    • V. N. Glushkov, Chem. Phys. Lett. 287, 189 (1998). 10.1016/S0009-2614(98) 00142-0
    • (1998) Chem. Phys. Lett. , vol.287 , pp. 189
    • Glushkov, V.N.1
  • 49
    • 0030575773 scopus 로고    scopus 로고
    • Ab initio calculation of excited state energies using basis set optimization and open-shell Møller-Plesset perturbation theory
    • DOI 10.1016/0009-2614(96)01038-X, PII S000926149601038X
    • V. N. Glushkov and A. Ya. Tsaune, Chem. Phys. Lett. 262, 59 (1996). 10.1016/0009-2614(96)01038-X (Pubitemid 126163441)
    • (1996) Chemical Physics Letters , vol.262 , Issue.1-2 , pp. 59-65
    • Glushkov, V.N.1    Tsaune, A.Ya.2
  • 50
    • 85129187789 scopus 로고    scopus 로고
    • Progress in Theoretical Chemistry and Physics, edited by J. -P. Julien, J. Maruani, D. Mayou, S. Wilson, and G. Delgado-Barrio (Springer, Dordrecht, The Netherlands),. 10.1007/1-4020-4528-X-4
    • V. N. Glushkov and S. Wilson, in Recent Advances in the Theory of Chemical and Physical Systems, Progress in Theoretical Chemistry and Physics, edited by, J. -P. Julien, J. Maruani, D. Mayou, S. Wilson, and, G. Delgado-Barrio, (Springer, Dordrecht, The Netherlands, 2006), p. 107. 10.1007/1-4020-4528-X-4
    • (2006) Recent Advances in the Theory of Chemical and Physical Systems , pp. 107
    • Glushkov, V.N.1    Wilson, S.2
  • 51
    • 85129132772 scopus 로고    scopus 로고
    • Progress in Theoretical Chemistry and Physics, edited by S. Wilson, P. J. Grout, G. Delgado-Barrio, J. Maruani, and P. Piecuch (Springer, Dordrecht), Pt.,. 10.1007/978-1-4020-8707-3-20
    • V. N. Glushkov, N. Gidopoulos, and S. Wilson, in Frontiers in Quantum Systems in Chemistry and Physics, Progress in Theoretical Chemistry and Physics, edited by, S. Wilson, P. J. Grout, G. Delgado-Barrio, J. Maruani, and, P. Piecuch, (Springer, Dordrecht, 2008), Pt., p. 429. 10.1007/978-1-4020-8707-3-20
    • (2008) Frontiers in Quantum Systems in Chemistry and Physics , pp. 429
    • Glushkov, V.N.1    Gidopoulos, N.2    Wilson, S.3
  • 52
    • 85129224888 scopus 로고    scopus 로고
    • Progress in Theoretical Chemistry and Physics, edited by S. Wilson, P. J. Grout, G. Delgado-Barrio, J. Maruani, and P. Piecuch (Springer, Dordrecht), Pt.,. 10.1007/978-1-4020-8707-3-21
    • V. N. Glushkov, N. Gidopoulos, and S. Wilson, in Frontiers in Quantum Systems in Chemistry and Physics, Progress in Theoretical Chemistry and Physics, edited by, S. Wilson, P. J. Grout, G. Delgado-Barrio, J. Maruani, and, P. Piecuch, (Springer, Dordrecht, 2008), Pt., p. 451. 10.1007/978-1-4020-8707-3-21
    • (2008) Frontiers in Quantum Systems in Chemistry and Physics , pp. 451
    • Glushkov, V.N.1    Gidopoulos, N.2    Wilson, S.3
  • 55
    • 31144435702 scopus 로고    scopus 로고
    • Density-functional theory with effective potential expressed as a mapping of the external potential: Applications to open-shell molecules
    • DOI 10.1063/1.2161184, 034105
    • A. K. Theophilou and V. N. Glushkov, J. Chem. Phys 124, 034105 (2006). 10.1063/1.2161184 (Pubitemid 43133748)
    • (2006) Journal of Chemical Physics , vol.124 , Issue.3 , pp. 1-8
    • Theophilou, A.K.1    Glushkov, V.N.2
  • 56
    • 29144512279 scopus 로고    scopus 로고
    • Second-order Kohn-Sham perturbation theory: Correlation potential for atoms in a cavity
    • DOI 10.1063/1.2128674, 224102
    • H. Jiang and E. Engel, J. Chem. Phys 123, 224102 (2005). 10.1063/1.2128674 (Pubitemid 41816302)
    • (2005) Journal of Chemical Physics , vol.123 , Issue.22 , pp. 1-15
    • Jiang, H.1    Engel, E.2
  • 59
    • 0035848291 scopus 로고    scopus 로고
    • Investigation of the correlation potential from Kohn-Sham perturbation theory
    • DOI 10.1103/PhysRevLett.86.2241
    • A. Facco Bonetti, E. Engel, R. N. Schmid, and R. M. Dreizler, Phys. Rev. Lett. 86, 2241 (2001). 10.1103/PhysRevLett.86.2241 (Pubitemid 32284624)
    • (2001) Physical Review Letters , vol.86 , Issue.11 , pp. 2241-2244
    • Facco Bonetti, A.1    Engel, E.2    Schmid, R.N.3    Dreizler, R.M.4
  • 60
    • 5444219927 scopus 로고    scopus 로고
    • 10.1007/3-540-37072-2-2
    • E. Engel, Lect. Notes Phys. 620, 56 (2003). 10.1007/3-540-37072-2-2
    • (2003) Lect. Notes Phys. , vol.620 , pp. 56
    • Engel, E.1
  • 61
    • 33344472621 scopus 로고    scopus 로고
    • Spin-dependent localized Hartree-Fock density-functional calculation of singly, doubly, and triply excited and Rydberg states of He- and Li-like ions
    • DOI 10.1103/PhysRevA.71.022513
    • Z. Zhou and S. I. Chu, Phys. Rev. A 71, 022513 (2005). 10.1103/PhysRevA.71.022513 (Pubitemid 43286540)
    • (2005) Physical Review A - Atomic, Molecular, and Optical Physics , vol.71 , Issue.2 , pp. 022513
    • Zhou, Z.1    Chu, S.-I.2
  • 62
    • 0036577455 scopus 로고    scopus 로고
    • 10.1103/PhysRevA.65.052508
    • A. K. Roy and S. I. Chu, Phys. Rev. A 65, 052508 (2002). 10.1103/PhysRevA.65.052508
    • (2002) Phys. Rev. A , vol.65 , pp. 052508
    • Roy, A.K.1    Chu, S.I.2
  • 63
    • 33747835834 scopus 로고
    • 10.1016/(62)90221-X
    • H. Feshbach, Ann. Phys. (N.Y.) 19, 287 (1962). 10.1016/(62)90221-X
    • (1962) Ann. Phys. (N.Y.) , vol.19 , pp. 287
    • Feshbach, H.1
  • 64
    • 0344939809 scopus 로고
    • 10.1088/0022-3700/7/1/002
    • C. Bottcher and K. Docken, J. Phys. B 7, L5 (1974). 10.1088/0022-3700/7/ 1/002
    • (1974) J. Phys. B , vol.7 , pp. 5
    • Bottcher, C.1    Docken, K.2
  • 65
    • 36749114423 scopus 로고
    • 10.1063/1.444882
    • S. L. Guberman, J. Chem. Phys 78, 1404 (1983). 10.1063/1.444882
    • (1983) J. Chem. Phys. , vol.78 , pp. 1404
    • Guberman, S.L.1
  • 67
    • 0344508936 scopus 로고
    • 10.1088/0022-3700/17/21/019
    • S. Hara and H. Sato, J. Phys. B 17, 4301 (1984). 10.1088/0022-3700/17/21/ 019
    • (1984) J. Phys. B , vol.17 , pp. 4301
    • Hara, S.1    Sato, H.2
  • 69
    • 0030295673 scopus 로고    scopus 로고
    • 2
    • DOI 10.1006/adnd.1996.0023
    • J. Tennyson, At. Data Nucl. Data Tables ADNDAT 0092-640X 64, 253 (1996). 10.1006/adnd.1996.0023 (Pubitemid 126164715)
    • (1996) Atomic Data and Nuclear Data Tables , vol.64 , Issue.2 , pp. 253-277
    • Tennyson, J.1
  • 70
    • 0141530763 scopus 로고
    • 10.1063/1.1840776
    • J. Harrison, J. Chem. Phys 46, 1115 (1967). 10.1063/1.1840776
    • (1967) J. Chem. Phys. , vol.46 , pp. 1115
    • Harrison, J.1
  • 72
  • 73
    • 36849108560 scopus 로고
    • 10.1063/1.1701568
    • C. Froese, J. Chem. Phys 47, 4010 (1967). 10.1063/1.1701568
    • (1967) J. Chem. Phys. , vol.47 , pp. 4010
    • Froese, C.1


* 이 정보는 Elsevier사의 SCOPUS DB에서 KISTI가 분석하여 추출한 것입니다.