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Volumn 88, Issue 4, 2013, Pages

Higher ionization energies of atoms in density-functional theory

Author keywords

[No Author keywords available]

Indexed keywords

ELECTRONIC CONFIGURATION; GENERAL GRADIENT APPROXIMATION; LOCAL SPIN DENSITY APPROXIMATION; MANY-ELECTRON SYSTEMS; PERDEW-BURKE-ERNZERHOF; RELATIVISTIC CORRECTION; SELF-INTERACTION CORRECTIONS; SPIN-SPIN CORRELATION;

EID: 84885584515     PISSN: 10502947     EISSN: 10941622     Source Type: Journal    
DOI: 10.1103/PhysRevA.88.042504     Document Type: Article
Times cited : (13)

References (41)
  • 1
    • 10644250257 scopus 로고
    • PHRVAO 0031-899X 10.1103/PhysRev.136.B864
    • P. Hohenberg and W. Kohn, Phys. Rev. PHRVAO 0031-899X 10.1103/PhysRev.136.B864 136, B864 (1964).
    • (1964) Phys. Rev. , vol.136 , pp. 864
    • Hohenberg, P.1    Kohn, W.2
  • 2
    • 0042113153 scopus 로고
    • PHRVAO 0031-899X 10.1103/PhysRev.140.A1133
    • W. Kohn and L. J. Sham, Phys. Rev. PHRVAO 0031-899X 10.1103/PhysRev.140. A1133 140, A1133 (1965).
    • (1965) Phys. Rev. , vol.140 , pp. 1133
    • Kohn, W.1    Sham, L.J.2
  • 7
    • 0034391541 scopus 로고    scopus 로고
    • AJPIAS 0002-9505 10.1119/1.19375
    • N. Argaman and G. Makov, Am. J. Phys. AJPIAS 0002-9505 10.1119/1.19375 68, 69 (2000).
    • (2000) Am. J. Phys. , vol.68 , pp. 69
    • Argaman, N.1    Makov, G.2
  • 8
    • 84860123425 scopus 로고    scopus 로고
    • JCPSA6 0021-9606 10.1063/1.4704546
    • K. Burke, J. Chem. Phys. JCPSA6 0021-9606 10.1063/1.4704546 136, 150901 (2012).
    • (2012) J. Chem. Phys. , vol.136 , pp. 150901
    • Burke, K.1
  • 9
    • 21244471846 scopus 로고    scopus 로고
    • Cambridge University Press, Cambridge
    • R. Martin, Electronic Structure (Cambridge University Press, Cambridge, 2004).
    • (2004) Electronic Structure
    • Martin, R.1
  • 10
    • 0033894303 scopus 로고    scopus 로고
    • Atomic-scale computational materials science
    • DOI 10.1016/S1359-6454(99)00288-8
    • J. Hafner, Acta Mater. ACMAFD 1359-6454 10.1016/S1359-6454(99)00288-8 48, 71 (2000). (Pubitemid 30558396)
    • (2000) Acta Materialia , vol.48 , Issue.1 , pp. 71-92
    • Hafner, J.1
  • 12
    • 0000216001 scopus 로고
    • CJPHAD 0008-4204 10.1139/p80-159
    • S. H. Vosko, L. Wilk, and M. Nusair, Can. J. Phys. CJPHAD 0008-4204 10.1139/p80-159 58, 1200 (1980).
    • (1980) Can. J. Phys. , vol.58 , pp. 1200
    • Vosko, S.H.1    Wilk, L.2    Nusair, M.3
  • 13
    • 26144450583 scopus 로고
    • PRBMDO 1098-0121 10.1103/PhysRevB.23.5048
    • J. P. Perdew and A. Zunger, Phys. Rev. B PRBMDO 1098-0121 10.1103/PhysRevB.23.5048 23, 5048 (1981).
    • (1981) Phys. Rev. B , vol.23 , pp. 5048
    • Perdew, J.P.1    Zunger, A.2
  • 14
    • 33645898818 scopus 로고
    • PRBMDO 1098-0121 10.1103/PhysRevB.45.13244
    • J. P. Perdew and Y. Wang, Phys. Rev. B PRBMDO 1098-0121 10.1103/PhysRevB.45.13244 45, 13244 (1992).
    • (1992) Phys. Rev. B , vol.45 , pp. 13244
    • Perdew, J.P.1    Wang, Y.2
  • 15
    • 0003754095 scopus 로고
    • in edited by P. Ziesche and H. Eschrig (Akademie Verlag, Berlin
    • J. Perdew, in Electronic Structure of Solids '91, edited by, P. Ziesche, and, H. Eschrig, (Akademie Verlag, Berlin, 1991).
    • (1991) Electronic Structure of Solids '91
    • Perdew, J.1
  • 16
    • 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
  • 17
    • 33744691386 scopus 로고
    • PRLTAO 0031-9007 10.1103/PhysRevLett.45.566
    • D. M. Ceperley and B. J. Alder, Phys. Rev. Lett. PRLTAO 0031-9007 10.1103/PhysRevLett.45.566 45, 566 (1980).
    • (1980) Phys. Rev. Lett. , vol.45 , pp. 566
    • Ceperley, D.M.1    Alder, B.J.2
  • 18
    • 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
  • 19
    • 78650959628 scopus 로고    scopus 로고
    • PLRAAN 1050-2947 10.1103/PhysRevA.82.042516
    • E. Kraisler, G. Makov, and I. Kelson, Phys. Rev. A PLRAAN 1050-2947 10.1103/PhysRevA.82.042516 82, 042516 (2010).
    • (2010) Phys. Rev. A , vol.82 , pp. 042516
    • Kraisler, E.1    Makov, G.2    Kelson, I.3
  • 20
    • 80155203747 scopus 로고    scopus 로고
    • PLRAAN 1050-2947 10.1103/PhysRevA.84.050501
    • S. Klüpfel, P. Klüpfel, and H. Jónsson, Phys. Rev. A PLRAAN 1050-2947 10.1103/PhysRevA.84.050501 84, 050501 (2011).
    • (2011) Phys. Rev. A , vol.84 , pp. 050501
    • Klüpfel, S.1    Klüpfel, P.2    Jónsson, H.3
  • 21
    • 40149109882 scopus 로고    scopus 로고
    • Density functional study of double ionization energies
    • DOI 10.1063/1.2832862
    • D. P. Chong, J. Chem. Phys. JCPSA6 0021-9606 10.1063/1.2832862 128, 084112 (2008). (Pubitemid 351328687)
    • (2008) Journal of Chemical Physics , vol.128 , Issue.8 , pp. 084112
    • Chong, D.P.1
  • 22
    • 33750370379 scopus 로고    scopus 로고
    • Fully self-consistent GW calculations for atoms and molecules
    • DOI 10.1209/epl/i2006-10266-6
    • A. Stan, N. E. Dahlen, and R. van Leeuwen, Europhys. Lett. EULEEJ 0295-5075 10.1209/epl/i2006-10266-6 76, 298 (2006). (Pubitemid 44620859)
    • (2006) Europhysics Letters , vol.76 , Issue.2 , pp. 298-304
    • Stan, A.1    Dahlen, N.E.2    Van Leeuwen, R.3
  • 23
    • 84861714475 scopus 로고    scopus 로고
    • JCPSA6 0021-9606 10.1063/1.4718428
    • F. Bruneval, J. Chem. Phys. JCPSA6 0021-9606 10.1063/1.4718428 136, 194107 (2012).
    • (2012) J. Chem. Phys. , vol.136 , pp. 194107
    • Bruneval, F.1
  • 24
    • 1542388160 scopus 로고    scopus 로고
    • RPPHAG 0034-4885 10.1088/0034-4885/61/3/002
    • F. Aryasetiawan and O. Gunnarsson, Rep. Prog. Phys. RPPHAG 0034-4885 10.1088/0034-4885/61/3/002 61, 237 (1998).
    • (1998) Rep. Prog. Phys. , vol.61 , pp. 237
    • Aryasetiawan, F.1    Gunnarsson, O.2
  • 26
    • 84885606418 scopus 로고    scopus 로고
    • the numerical results are available at
    • the numerical results are available at http://math.nist.gov/DFTdata.
  • 28
    • 0000920092 scopus 로고
    • PLRAAN 1050-2947 10.1103/PhysRevA.44.5421
    • K. T. Chung, Phys. Rev. A PLRAAN 1050-2947 10.1103/PhysRevA.44.5421 44, 5421 (1991).
    • (1991) Phys. Rev. A , vol.44 , pp. 5421
    • Chung, K.T.1
  • 29
    • 4243076574 scopus 로고
    • PLRAAN 1050-2947 10.1103/PhysRevA.47.1740
    • K. T. Chung, X.-W. Zhu, and Z.-W. Wang, Phys. Rev. A PLRAAN 1050-2947 10.1103/PhysRevA.47.1740 47, 1740 (1993).
    • (1993) Phys. Rev. A , vol.47 , pp. 1740
    • Chung, K.T.1    Zhu, X.-W.2    Wang, Z.-W.3
  • 30
    • 0016267973 scopus 로고
    • ADNDAT 0092-640X 10.1016/S0092-640X(74)80016-1
    • E. Clementi and C. Roetti, At. Data Nucl. Data Tables ADNDAT 0092-640X 10.1016/S0092-640X(74)80016-1 14, 177 (1974).
    • (1974) At. Data Nucl. Data Tables , vol.14 , pp. 177
    • Clementi, E.1    Roetti, C.2
  • 32
    • 42449155925 scopus 로고    scopus 로고
    • NATWAY 0028-1042 10.1007/s00114-007-0338-8
    • H. Elo, Naturwissenschaften NATWAY 0028-1042 10.1007/s00114-007-0338-8 95, 399 (2008).
    • (2008) Naturwissenschaften , vol.95 , pp. 399
    • Elo, H.1
  • 33
    • 0001500008 scopus 로고    scopus 로고
    • PLRAAN 1050-2947 10.1103/PhysRevA.58.1902
    • A. A. Jarzecki and E. R. Davidson, Phys. Rev. A PLRAAN 1050-2947 10.1103/PhysRevA.58.1902 58, 1902 (1998).
    • (1998) Phys. Rev. A , vol.58 , pp. 1902
    • Jarzecki, A.A.1    Davidson, E.R.2
  • 36
    • 0035893962 scopus 로고    scopus 로고
    • PRBMDO 1098-0121 10.1103/PhysRevB.64.235126
    • E. Engel, T. Auth, and R. M. Dreizler, Phys. Rev. B PRBMDO 1098-0121 10.1103/PhysRevB.64.235126 64, 235126 (2001).
    • (2001) Phys. Rev. B , vol.64 , pp. 235126
    • Engel, E.1    Auth, T.2    Dreizler, R.M.3
  • 39
    • 84885574696 scopus 로고    scopus 로고
    • See Supplemental Material at http://link.aps.org/supplemental/10.1103/ PhysRevA.88.042504 for tabular form of all the results presented in this paper.
  • 40
    • 84860212536 scopus 로고    scopus 로고
    • JCPSA6 0021-9606 10.1063/1.3702628
    • J. Autschbach, J. Chem. Phys. JCPSA6 0021-9606 10.1063/1.3702628 136, 150902 (2012).
    • (2012) J. Chem. Phys. , vol.136 , pp. 150902
    • Autschbach, J.1
  • 41
    • 24144447382 scopus 로고    scopus 로고
    • Orbital-dependent correlation energy in density-functional theory based on a second-order perturbation approach: Success and failure
    • DOI 10.1063/1.1904584, 062204
    • P. Mori-Sanchez, Q. Wu, and W. Yang, J. Chem. Phys. JCPSA6 0021-9606 10.1063/1.1904584 123, 062204 (2005). (Pubitemid 41231962)
    • (2005) Journal of Chemical Physics , vol.123 , Issue.6 , pp. 1-14
    • Mori-Sanchez, P.1    Wu, Q.2    Yang, W.3


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