메뉴 건너뛰기




Volumn 347, Issue , 2014, Pages 193-234

Piecewise linearity and spectroscopic properties from koopmans-compliant functionals

Author keywords

[No Author keywords available]

Indexed keywords


EID: 84921730266     PISSN: 03401022     EISSN: None     Source Type: Book Series    
DOI: 10.1007/128_2013_504     Document Type: Article
Times cited : (37)

References (110)
  • 3
    • 10644250257 scopus 로고
    • Inhomogeneous electron gas
    • Hohenberg P, Kohn W (1964) Inhomogeneous electron gas. Phys Rev 136(3B):B864–B871. doi:10.1103/PhysRev.136.B864
    • (1964) Phys Rev , vol.136 , Issue.3B , pp. B864-B871
    • Hohenberg, P.1    Kohn, W.2
  • 5
    • 84990669494 scopus 로고
    • Density functionals for coulomb systems
    • Lieb EH (1983) Density functionals for coulomb systems. Int J Quant Chem 24(3):243–277. doi:10.1002/qua.560240302
    • (1983) Int J Quant Chem , vol.24 , Issue.3 , pp. 243-277
    • Lieb, E.H.1
  • 6
    • 0035535380 scopus 로고    scopus 로고
    • Phonons and related crystal properties from density-functional perturbation theory
    • Baroni S, de Gironcoli S, Dal Corso A (2001) Phonons and related crystal properties from density-functional perturbation theory. Rev Mod Phys 73:515–562. doi:10.1103/ RevModPhys.73.515
    • (2001) Rev Mod Phys , vol.73 , pp. 515-562
    • Baroni, S.1    De Gironcoli, S.2    Dal Corso, A.3
  • 7
    • 11944256577 scopus 로고
    • Iterative minimization techniques for ab initio total-energy calculations: Molecular dynamics and conjugate gradients
    • Payne MC, Arias TA, Joannopoulos JD (1992) Iterative minimization techniques for ab initio total-energy calculations: molecular dynamics and conjugate gradients. Rev Mod Phys 64 (4):1045–1097. doi:10.1103/RevModPhys.64.1045
    • (1992) Rev Mod Phys , vol.64 , Issue.4 , pp. 1045-1097
    • Payne, M.C.1    Arias, T.A.2    Joannopoulos, J.D.3
  • 8
    • 0001132752 scopus 로고
    • Density-functional theory for fractional particle number: Derivative discontinuities of the energy
    • Perdew JP, Levy M, Balduz JL (1982) Density-functional theory for fractional particle number: derivative discontinuities of the energy. Phys Rev Lett 49(23):1691–1694. doi:10.1103/PhysRevLett.49.1691
    • (1982) Phys Rev Lett , vol.49 , Issue.23 , pp. 1691-1694
    • Perdew, J.P.1    Levy, M.2    Balduz, J.L.3
  • 9
    • 0036470325 scopus 로고    scopus 로고
    • Interpretation of the Kohn Shamorbital energies as approximate vertical ionization potentials
    • Chong DP, Gritsenko OV, Baerends EJ (2002) Interpretation of the Kohn Shamorbital energies as approximate vertical ionization potentials. J Chem Phys 116(5):1760. doi:10.1063/ 1.1430255
    • (2002) J Chem Phys , vol.116 , Issue.5 , pp. 1760
    • Chong, D.P.1    Gritsenko, O.V.2    Baerends, E.J.3
  • 10
    • 0001180749 scopus 로고
    • Generalization of the optimized-effective-potential model to include electron correlation - a variational derivation of the Sham–Schluter equation for the exact exchangecorrelation potential
    • Casida M (1995) Generalization of the optimized-effective-potential model to include electron correlation - a variational derivation of the Sham–Schluter equation for the exact exchangecorrelation potential. Phys Rev A 51(3):2005–2013
    • (1995) Phys Rev A , vol.51 , Issue.3 , pp. 2005-2013
    • Casida, M.1
  • 11
    • 84859895842 scopus 로고    scopus 로고
    • Progress in time-dependent density-functional theory
    • Casida M, Huix-Rotllant M (2012) Progress in time-dependent density-functional theory. Annu Rev Phys Chem 63(1):287–323. doi:10.1146/annurev-physchem-032511-143803
    • (2012) Annu Rev Phys Chem , vol.63 , Issue.1 , pp. 287-323
    • Casida, M.1    Huix-rotllant, M.2
  • 12
    • 0012597289 scopus 로고
    • Density-functional theory for time-dependent systems
    • Runge E, Gross EKU (1984) Density-functional theory for time-dependent systems. Phys Rev Lett 52(12):997–1000. doi:10.1103/PhysRevLett.52.997
    • (1984) Phys Rev Lett , vol.52 , Issue.12 , pp. 997-1000
    • Runge, E.1    Gross, E.K.U.2
  • 13
    • 0036057017 scopus 로고    scopus 로고
    • Electronic excitations: Density-functional versus many-body greens-function approaches
    • Onida G, Reining L, Rubio A (2002) Electronic excitations: density-functional versus many-body greens-function approaches. Rev Mod Phys 74(2):601–659. doi:10.1103/RevModPhys.74.601
    • (2002) Rev Mod Phys , vol.74 , Issue.2 , pp. 601-659
    • Onida, G.1    Reining, L.2    Rubio, A.3
  • 14
    • 0042881198 scopus 로고    scopus 로고
    • Long-range charge-transfer excited states in time-dependent density functional theory require non-local exchange
    • Dreuw A, Weisman JL, Head-Gordon M (2003) Long-range charge-transfer excited states in time-dependent density functional theory require non-local exchange. J Chem Phys 119(6):2943. doi:10.1063/1.1590951
    • (2003) J Chem Phys , vol.119 , Issue.6 , pp. 2943
    • Dreuw, A.1    Weisman, J.L.2    Head-gordon, M.3
  • 15
    • 84867801013 scopus 로고    scopus 로고
    • Role of electronic localization in the phosphorescence of iridium sensitizing dyes
    • Himmetoglu B, Marchenko A, Dabo I, Cococcioni M (2012) Role of electronic localization in the phosphorescence of iridium sensitizing dyes. J Chem Phys 137(15):154309. doi:10.1063/1.4757286
    • (2012) J Chem Phys , vol.137 , Issue.15 , pp. 154309
    • Himmetoglu, B.1    Marchenko, A.2    Dabo, I.3    Cococcioni, M.4
  • 16
    • 23344452814 scopus 로고    scopus 로고
    • Undoing static correlation: Long-range charge transfer in time-dependent density-functional theory
    • Maitra NT (2005) Undoing static correlation: long-range charge transfer in time-dependent density-functional theory. J Chem Phys 122(23):234104. doi:10.1063/1.1924599
    • (2005) J Chem Phys , vol.122 , Issue.23 , pp. 234104
    • Maitra, N.T.1
  • 17
    • 0942279182 scopus 로고    scopus 로고
    • Relationship between long-range charge-transfer excitation energy error and integer discontinuity in Kohn Sham theory
    • Tozer DJ (2003) Relationship between long-range charge-transfer excitation energy error and integer discontinuity in Kohn Sham theory. J Chem Phys 119(24):12697. doi:10.1063/ 1.1633756
    • (2003) J Chem Phys , vol.119 , Issue.24 , pp. 12697
    • Tozer, D.J.1
  • 18
    • 19644397290 scopus 로고    scopus 로고
    • All-electron self-consistent GW approximation: Application to Si, MnO, and NiO
    • Faleev S, van Schilfgaarde M, Kotani T (2004) All-electron self-consistent GW approximation: application to Si, MnO, and NiO. Phys Rev Lett 93(12):126406. doi:10.1103/Phys RevLett.93.126406
    • (2004) Phys Rev Lett , vol.93 , Issue.12 , pp. 126406
    • Faleev, S.1    Van Schilfgaarde, M.2    Kotani, T.3
  • 19
    • 33748908357 scopus 로고
    • Self-energy operators and exchange-correlation potentials in semiconductors
    • Godby R, Schlüter M, Sham L (1988) Self-energy operators and exchange-correlation potentials in semiconductors. Phys Rev B 37(17):10159–10175. doi:10.1103/PhysRevB.37. 10159
    • (1988) Phys Rev B , vol.37 , Issue.17 , pp. 10159-10175
    • Godby, R.1    Schlüter, M.2    Sham, L.3
  • 20
    • 36149016819 scopus 로고
    • New method for calculating the one-particle Green’s function with application to the electron-gas problem
    • Hedin L (1965) New method for calculating the one-particle Green’s function with application to the electron-gas problem. Phys Rev 139(3A):A796–A823. doi:10.1103/Phys Rev.139.A796
    • (1965) Phys Rev , vol.139 , Issue.3A , pp. A796-A823
    • Hedin, L.1
  • 21
    • 25544479230 scopus 로고
    • Electron correlation in semiconductors and insulators: Band gaps and quasiparticle energies
    • Hybertsen M, Louie S (1986) Electron correlation in semiconductors and insulators: band gaps and quasiparticle energies. Phys Rev B 34(8):5390–5413. doi:10.1103/PhysRevB.34. 5390
    • (1986) Phys Rev B , vol.34 , Issue.8 , pp. 5390-5413
    • Hybertsen, M.1    Louie, S.2
  • 22
    • 33744818476 scopus 로고    scopus 로고
    • Quasiparticle self-consistentGWtheory
    • van Schilfgaarde M, Kotani T, Faleev S (2006) Quasiparticle self-consistentGWtheory. Phys Rev Lett 96(22):226402. doi:10.1103/PhysRevLett.96.226402
    • (2006) Phys Rev Lett , vol.96 , Issue.22 , pp. 226402
    • Van Schilfgaarde, M.1    Kotani, T.2    Faleev, S.3
  • 23
    • 0001677421 scopus 로고
    • Quasiparticle band structures of six II-VI compounds: ZnS, ZnSe, ZnTe, CdS, CdSe, and CdTe
    • Zakharov O, Rubio A, Blase X, Cohen M, Louie S (1994) Quasiparticle band structures of six II-VI compounds: ZnS, ZnSe, ZnTe, CdS, CdSe, and CdTe. Phys Rev B 50(15): 10780–10787. doi:10.1103/PhysRevB.50.10780
    • (1994) Phys Rev B , vol.50 , Issue.15 , pp. 10780-10787
    • Zakharov, O.1    Rubio, A.2    Blase, X.3    Cohen, M.4    Louie, S.5
  • 24
    • 0000035906 scopus 로고    scopus 로고
    • Ab initio calculation of the quasiparticle spectrum and excitonic effects in Li2O
    • Albrecht S, Onida G, Reining L (1997) Ab initio calculation of the quasiparticle spectrum and excitonic effects in Li2O. Phys Rev B 55(16):10278–10281. doi:10.1103/PhysRevB.55.10278
    • (1997) Phys Rev B , vol.55 , Issue.16 , pp. 10278-10281
    • Albrecht, S.1    Onida, G.2    Reining, L.3
  • 25
    • 0032070791 scopus 로고    scopus 로고
    • Ab initio calculation of excitonic effects in the optical spectra of semiconductors
    • Albrecht S, Reining L, Del Sole R, Onida G (1998) Ab initio calculation of excitonic effects in the optical spectra of semiconductors. Phys Rev Lett 80(20):4510–4513. doi:10.1103/PhysRevLett.80.4510
    • (1998) Phys Rev Lett , vol.80 , Issue.20 , pp. 4510-4513
    • Albrecht, S.1    Reining, L.2    Del Sole, R.3    Onida, G.4
  • 26
    • 11744322252 scopus 로고    scopus 로고
    • Excitonic effects and the optical absorption spectrum of hydrogenated Si clusters
    • Rohlfing M, Louie S (1998) Excitonic effects and the optical absorption spectrum of hydrogenated Si clusters. Phys Rev Lett 80(15):3320–3323. doi:10.1103/PhysRevLett.80.3320
    • (1998) Phys Rev Lett , vol.80 , Issue.15 , pp. 3320-3323
    • Rohlfing, M.1    Louie, S.2
  • 27
    • 0038218135 scopus 로고    scopus 로고
    • Ab initio calculation of the electronic and optical properties of solid pentacene
    • Tiago M, Northrup J, Louie S (2003) Ab initio calculation of the electronic and optical properties of solid pentacene. Phys Rev B 67(11):115212. doi:10.1103/PhysRevB.67.115212
    • (2003) Phys Rev B 67(11)
    • Tiago, M.1    Northrup, J.2    Louie, S.3
  • 28
    • 36749121004 scopus 로고
    • Elementary properties of an energy functional of the first-order reduced density matrix
    • Donnelly RA, Parr RG (1978) Elementary properties of an energy functional of the first-order reduced density matrix. J Chem Phys 69(10):4431. doi:10.1063/1.436433
    • (1978) J Chem Phys , vol.69 , Issue.10 , pp. 4431
    • Donnelly, R.A.1    Parr, R.G.2
  • 29
    • 0000630643 scopus 로고
    • Hohenberg–Kohn theorem for nonlocal external potentials
    • Gilbert T (1975) Hohenberg–Kohn theorem for nonlocal external potentials. Phys Rev B 12(6):2111–2120. doi:10.1103/PhysRevB.12.2111
    • (1975) Phys Rev B , vol.12 , Issue.6 , pp. 2111-2120
    • Gilbert, T.1
  • 31
    • 84875025936 scopus 로고    scopus 로고
    • Spectral density and metalinsulator phase transition in Mott insulators within reduced density matrix functional theory
    • Sharma S, Dewhurst JK, Shallcross S, Gross EKU (2013) Spectral density and metalinsulator phase transition in Mott insulators within reduced density matrix functional theory. Phys Rev Lett 110(11):116403. doi:10.1103/PhysRevLett.110.116403
    • (2013) Phys Rev Lett , vol.110 , Issue.11 , pp. 116403
    • Sharma, S.1    Dewhurst, J.K.2    Shallcross, S.3    Gross, E.K.U.4
  • 32
    • 84860123425 scopus 로고    scopus 로고
    • Perspective on density functional theory
    • Burke K (2012) Perspective on density functional theory. J Chem Phys 136(15):150901. doi:10.1063/1.4704546
    • (2012) J Chem Phys , vol.136 , Issue.15 , pp. 150901
    • Burke, K.1
  • 33
    • 34250817103 scopus 로고
    • A new mixing of Hartree–Fock and local density-functional theories
    • Becke AD (1993) A new mixing of Hartree–Fock and local density-functional theories. J Chem Phys 98(2):1372. doi:10.1063/1.464304
    • (1993) J Chem Phys , vol.98 , Issue.2 , pp. 1372
    • Becke, A.D.1
  • 34
    • 34250178759 scopus 로고    scopus 로고
    • A well-tempered density functional theory of electrons in molecules
    • Livshits E, Baer R (2007) A well-tempered density functional theory of electrons in molecules. Phys Chem Chem Phys 9(23):2932. doi:10.1039/b617919c
    • (2007) Phys Chem Chem Phys , vol.9 , Issue.23 , pp. 2932
    • Livshits, E.1    Baer, R.2
  • 35
    • 38049123534 scopus 로고    scopus 로고
    • Orbital-dependent density functional: Theory and applications
    • Kümmel S, Kronik L (2008) Orbital-dependent density functional: theory and applications. Rev Mod Phys 80(1):3–60. doi:10.1103/RevModPhys.80.3
    • (2008) Rev Mod Phys , vol.80 , Issue.1 , pp. 3-60
    • Kümmel, S.1    Kronik, L.2
  • 36
    • 73449105349 scopus 로고    scopus 로고
    • Tuned range-separated hybrids in density functional theory
    • Baer R, Livshits E, Salzner U (2010) Tuned range-separated hybrids in density functional theory. Annu Rev Phys Chem 61(1):85–109. doi:10.1146/annurev.physchem.012809.103321
    • (2010) Annu Rev Phys Chem , vol.61 , Issue.1 , pp. 85-109
    • Baer, R.1    Livshits, E.2    Salzner, U.3
  • 37
    • 80052421200 scopus 로고    scopus 로고
    • Fundamental and excitation gaps in molecules of relevance for organic photovoltaics from an optimally tuned range-separated hybrid functional
    • Refaely-Abramson S, Baer R, Kronik L (2011) Fundamental and excitation gaps in molecules of relevance for organic photovoltaics from an optimally tuned range-separated hybrid functional. Phys Rev B 84(7):075144. doi:10.1103/PhysRevB.84.075144
    • (2011) Phys Rev B , vol.84 , Issue.7 , pp. 075144
    • Refaely-abramson, S.1    Baer, R.2    Kronik, L.3
  • 39
    • 15444366598 scopus 로고    scopus 로고
    • Linear response approach to the calculation of the effective interaction parameters in the lda + u method
    • Cococcioni M, Gironcoli SD (2005) Linear response approach to the calculation of the effective interaction parameters in the lda + u method. Phys Rev B 71(3):035105. doi:10.1103/PhysRevB.71.035105
    • (2005) Phys Rev B , vol.71 , Issue.3 , pp. 035105
    • Cococcioni, M.1    Gironcoli, S.D.2
  • 40
    • 33748334301 scopus 로고    scopus 로고
    • Density functional theory in transitionmetal chemistry: A self-consistent Hubbard U approach
    • Kulik H, Cococcioni M, Scherlis D, Marzari N (2006) Density functional theory in transitionmetal chemistry: a self-consistent Hubbard U approach. Phys Rev Lett 97(10):103001. doi:10.1103/PhysRevLett.97.103001
    • (2006) Phys Rev Lett , vol.97 , Issue.10 , pp. 103001
    • Kulik, H.1    Cococcioni, M.2    Scherlis, D.3    Marzari, N.4
  • 41
    • 0042113153 scopus 로고
    • Self-consistent equations including exchange and correlation effects
    • Kohn W, Sham LJ (1965) Self-consistent equations including exchange and correlation effects. Phys Rev 140(4A):A1133–A1138. doi:10.1103/PhysRev.140.A1133
    • (1965) Phys Rev , vol.140 , Issue.4A , pp. A1133-A1138
    • Kohn, W.1    Sham, L.J.2
  • 42
    • 0000058492 scopus 로고
    • Proof that ∂E/∂ni=εi in density-functional theory
    • Janak J (1978) Proof that ∂E/∂ni=εi in density-functional theory. Phys Rev B 18(12): 7165–7168. doi:10.1103/PhysRevB.18.7165
    • (1978) Phys Rev B , vol.18 , Issue.12 , pp. 7165-7168
    • Janak, J.1
  • 43
    • 0035933396 scopus 로고    scopus 로고
    • Self-consistent field algorithms for Kohn Sham models with fractional occupation numbers
    • Cancès E (2001) Self-consistent field algorithms for Kohn Sham models with fractional occupation numbers. J Chem Phys 114(24):10616. doi:10.1063/1.1373430
    • (2001) J Chem Phys , vol.114 , Issue.24 , pp. 10616
    • Cancès, E.1
  • 44
    • 0000256223 scopus 로고    scopus 로고
    • Ensemble density-functional theory for ab initio molecular dynamics of metals and finite-temperature insulators
    • Marzari N, Vanderbilt D, Payne M (1997) Ensemble density-functional theory for ab initio molecular dynamics of metals and finite-temperature insulators. Phys Rev Lett 79(7): 1337–1340. doi:10.1103/PhysRevLett.79.1337
    • (1997) Phys Rev Lett , vol.79 , Issue.7 , pp. 1337-1340
    • Marzari, N.1    Vanderbilt, D.2    Payne, M.3
  • 45
    • 0033690777 scopus 로고    scopus 로고
    • Can we outperform the DIIS approach for electronic structure calculations?
    • Cancès E, Le Bris C (2000) Can we outperform the DIIS approach for electronic structure calculations? Int J Quant Chem 79(2):8290
    • (2000) Int J Quant Chem , vol.79 , Issue.2 , pp. 8290
    • Cancès, E.1    Le Bris, C.2
  • 46
    • 0000486590 scopus 로고    scopus 로고
    • Degenerate ground states and a fractional number of electrons in density and reduced density matrix functional theory
    • Yang W, Zhang Y, Ayers PW (2000) Degenerate ground states and a fractional number of electrons in density and reduced density matrix functional theory. Phys Rev Lett 84(22):5172
    • (2000) Phys Rev Lett , vol.84 , Issue.22 , pp. 5172
    • Yang, W.1    Zhang, Y.2    Ayers, P.W.3
  • 47
    • 33751571076 scopus 로고    scopus 로고
    • Many-electron self-interaction error in approximate density functionals
    • Mori-Sánchez P, Cohen A, Yang W (2006) Many-electron self-interaction error in approximate density functionals. J Chem Phys 125:201102
    • (2006) J Chem Phys , vol.125 , pp. 201102
    • Mori-sánchez, P.1    Cohen, A.2    Yang, W.3
  • 48
    • 70350391614 scopus 로고    scopus 로고
    • GW approximation of the many-body problem and changes in the particle number
    • Bruneval F (2009) GW approximation of the many-body problem and changes in the particle number. Phys Rev Lett 103(17):176403. doi:10.1103/PhysRevLett.103.176403
    • (2009) Phys Rev Lett , vol.103 , Issue.17 , pp. 176403
    • Bruneval, F.1
  • 49
    • 49449097052 scopus 로고    scopus 로고
    • Insights into current limitations of density functional theory
    • Cohen AJ, Mori-Sanchez P, Yang W (2008) Insights into current limitations of density functional theory. Science 321(5890):792–794. doi:10.1126/science.1158722
    • (2008) Science , vol.321 , Issue.5890 , pp. 792-794
    • Cohen, A.J.1    Mori-sanchez, P.2    Yang, W.3
  • 50
    • 41949121296 scopus 로고    scopus 로고
    • Localization and delocalization errors in density functional theory and implications for band-gap prediction
    • Mori-Sánchez P, Cohen A, Yang W (2008) Localization and delocalization errors in density functional theory and implications for band-gap prediction. Phys Rev Lett 100(14):146401. doi:10.1103/PhysRevLett.100.146401
    • (2008) Phys Rev Lett , vol.100 , Issue.14 , pp. 146401
    • Mori-sánchez, P.1    Cohen, A.2    Yang, W.3
  • 51
    • 33751571076 scopus 로고    scopus 로고
    • Many-electron self-interaction error in approximate density functionals
    • Mori-Sánchez P, Cohen AJ, Yang W (2006) Many-electron self-interaction error in approximate density functionals. J Chem Phys 125(20):201102. doi:10.1063/1.2403848
    • (2006) J Chem Phys 125(20)
    • Mori-sánchez, P.1    Cohen, A.J.2    Yang, W.3
  • 52
    • 33845342553 scopus 로고    scopus 로고
    • Spurious fractional charge on dissociated atoms: Pervasive and resilient self-interaction error of common density functionals
    • Ruzsinszky A, Perdew JP, Csonka GI, Vydrov OA, Scuseria GE (2006) Spurious fractional charge on dissociated atoms: pervasive and resilient self-interaction error of common density functionals. J Chem Phys 125(19):194112. doi:10.1063/1.2387954
    • (2006) J Chem Phys , vol.125 , Issue.19 , pp. 194112
    • Ruzsinszky, A.1    Perdew, J.P.2    Csonka, G.I.3    Vydrov, O.A.4    Scuseria, G.E.5
  • 54
    • 26844502005 scopus 로고    scopus 로고
    • Fermi–Amaldi model for exchange-correlation: Atomic excitation energies from orbital energy differences
    • Ayers PW, Morrison RC, Parr RG (2005) Fermi–Amaldi model for exchange-correlation: atomic excitation energies from orbital energy differences. Mol Phys 103(15–16):2061–2072. doi:10.1080/00268970500130183
    • (2005) Mol Phys , vol.103 , Issue.15-16 , pp. 2061-2072
    • Ayers, P.W.1    Morrison, R.C.2    Parr, R.G.3
  • 55
    • 68049084513 scopus 로고
    • Size-consistency, self-interaction correction, and derivative discontinuity in density functional theory
    • Elsevier, San Diego, California
    • Perdew J (1990) Size-consistency, self-interaction correction, and derivative discontinuity in density functional theory. In: Advances in quantum chemistry, vol 21. Elsevier, San Diego, California. pp 113–134
    • (1990) Advances in quantum chemistry , vol.21 , pp. 113-134
    • Perdew, J.1
  • 56
    • 79951544542 scopus 로고    scopus 로고
    • Assessment of the ΔSCF density functional theory approach for electronic excitations in organic dyes
    • Kowalczyk T, Yost SR, Voorhis TV (2011) Assessment of the ΔSCF density functional theory approach for electronic excitations in organic dyes. J Chem Phys 134(5):054128. doi:10.1063/1.3530801
    • (2011) J Chem Phys , vol.134 , Issue.5 , pp. 054128
    • Kowalczyk, T.1    Yost, S.R.2    Voorhis, T.V.3
  • 57
    • 15444366598 scopus 로고    scopus 로고
    • Linear response approach to the calculation of the effective interaction parameters in the LDA + U method
    • Cococcioni M, de Gironcoli S (2005) Linear response approach to the calculation of the effective interaction parameters in the LDA + U method. Phys Rev B 71(3):035105. doi:10.1103/PhysRevB.71.035105
    • (2005) Phys Rev B , vol.71 , Issue.3 , pp. 035105
    • Cococcioni, M.1    De Gironcoli, S.2
  • 58
    • 84862907865 scopus 로고    scopus 로고
    • Challenges for density functional theory
    • Cohen AJ, Mori-Sánchez P, Yang W (2012) Challenges for density functional theory. Chem Rev 112(1):289–320. doi:10.1021/cr200107z
    • (2012) Chem Rev , vol.112 , Issue.1 , pp. 289-320
    • Cohen, A.J.1    Mori-sánchez, P.2    Yang, W.3
  • 60
    • 77955742376 scopus 로고    scopus 로고
    • Generalized Koopmans density functional calculations reveal the deep acceptor state of NO in ZnO
    • Lany S, Zunger A (2010) Generalized Koopmans density functional calculations reveal the deep acceptor state of NO in ZnO. Phys Rev B 81(20):205209. doi:10.1103/PhysRevB. 81.205209
    • (2010) Phys Rev B , vol.81 , Issue.20 , pp. 205209
    • Lany, S.1    Zunger, A.2
  • 61
    • 73449099651 scopus 로고    scopus 로고
    • Koopmans springs to life
    • Salzner U, Baer R (2009) Koopmans springs to life. J Chem Phys 131(23):231101. doi:10.1063/1.3269030
    • (2009) J Chem Phys , vol.131 , Issue.23 , pp. 231101
    • Salzner, U.1    Baer, R.2
  • 64
    • 84875237836 scopus 로고    scopus 로고
    • Piecewise linearity of approximate density functionals revisited: Implications for frontier orbital energies
    • Kraisler E, Kronik L (2013) Piecewise linearity of approximate density functionals revisited: implications for frontier orbital energies. Phys Rev Lett 110(12):126403. doi:10.1103/ PhysRevLett.110.126403
    • (2013) Phys Rev Lett , vol.110 , Issue.12 , pp. 126403
    • Kraisler, E.1    Kronik, L.2
  • 65
    • 26144450583 scopus 로고
    • Self-interaction correction to density-functional approximations for many-electron systems
    • Perdew JP, Zunger A (1981) Self-interaction correction to density-functional approximations for many-electron systems. Phys Rev B 23(10):5048–5079. doi:10.1103/PhysRevB.23.5048
    • (1981) Phys Rev B , vol.23 , Issue.10 , pp. 5048-5079
    • Perdew, J.P.1    Zunger, A.2
  • 66
    • 46749133907 scopus 로고    scopus 로고
    • Self-interaction correction and the optimized effective potential
    • Körzdörfer T, Kümmel S, Mundt M (2008) Self-interaction correction and the optimized effective potential. J Chem Phys 129(1):014110. doi:10.1063/1.2944272
    • (2008) J Chem Phys , vol.129 , Issue.1 , pp. 014110
    • Körzdörfer, T.1    Kümmel, S.2    Mundt, M.3
  • 67
    • 11944252202 scopus 로고
    • Construction and application of an accurate local spinpolarized Kohn–Sham potential with integer discontinuity: Exchange-only theory
    • Krieger J, Li Y, Iafrate G (1992) Construction and application of an accurate local spinpolarized Kohn–Sham potential with integer discontinuity: exchange-only theory. Phys Rev A 45(1):101–126. doi:10.1103/PhysRevA.45.101
    • (1992) Phys Rev A , vol.45 , Issue.1 , pp. 101-126
    • Krieger, J.1    Li, Y.2    Iafrate, G.3
  • 68
    • 34547664726 scopus 로고    scopus 로고
    • Transforming nonlocality into a frequency dependence: a shortcut to spectroscopy
    • Gatti M, Olevano V, Reining L, Tokatly IV (2007) Transforming nonlocality into a frequency dependence: a shortcut to spectroscopy. Phys Rev Lett 99(5):057401
    • (2007) Phys Rev Lett , vol.99 , Issue.5 , pp. 057401
    • Gatti, M.1    Olevano, V.2    Reining, L.3    Tokatly, I.V.4
  • 70
    • 34249052243 scopus 로고    scopus 로고
    • Development of exchange-correlation functionals with minimal many-electron self-interaction error
    • Cohen AJ, Mori-Sanchez P, Yang W (2007) Development of exchange-correlation functionals with minimal many-electron self-interaction error. J Chem Phys 126(19):191109. doi:10.1063/1.2741248
    • (2007) J Chem Phys , vol.126 , Issue.19 , pp. 191109
    • Cohen, A.J.1    Mori-sanchez, P.2    Yang, W.3
  • 71
    • 36549104025 scopus 로고
    • Local density Hartree–Fock theory of electronic states of molecules with self interaction correction
    • Pederson M, Heaton R, Lin C (1984) Local density Hartree–Fock theory of electronic states of molecules with self interaction correction. J Chem Phys 80:1972
    • (1984) J Chem Phys , vol.80 , pp. 1972
    • Pederson, M.1    Heaton, R.2    Lin, C.3
  • 72
    • 41749105969 scopus 로고    scopus 로고
    • Self-interaction correction with Wannier functions
    • Stengel M, Spaldin N (2008) Self-interaction correction with Wannier functions. Phys Rev B 77(15):155106
    • (2008) Phys Rev B , vol.77 , Issue.15 , pp. 155106
    • Stengel, M.1    Spaldin, N.2
  • 73
    • 4243690324 scopus 로고    scopus 로고
    • Maximally localized generalized Wannier functions for composite energy bands
    • Marzari N, Vanderbilt D (1997) Maximally localized generalized Wannier functions for composite energy bands. Phys Rev B 56(20):12847–12865
    • (1997) Phys Rev B , vol.56 , Issue.20 , pp. 12847-12865
    • Marzari, N.1    Vanderbilt, D.2
  • 74
    • 36149009855 scopus 로고
    • The structure of electronic excitation levels in insulation crystals
    • Wannier GH (1937) The structure of electronic excitation levels in insulation crystals. Phys Rev 52:191–197
    • (1937) Phys Rev , vol.52 , pp. 191-197
    • Wannier, G.H.1
  • 75
    • 60849108314 scopus 로고    scopus 로고
    • On the exact treatment of time-dependent self-interaction correction
    • Messud J, Dinh P, Reinhard PG, Suraud E (2009) On the exact treatment of time-dependent self-interaction correction. Ann Phys 324:955–976
    • (2009) Ann Phys , vol.324 , pp. 955-976
    • Messud, J.1    Dinh, P.2    Reinhard, P.G.3    Suraud, E.4
  • 76
    • 34247352888 scopus 로고    scopus 로고
    • Tests of functionals for systems with fractional electron number
    • Vydrov O, Scuseria G, Perdew J (2007) Tests of functionals for systems with fractional electron number. J Chem Phys 126:154109
    • (2007) J Chem Phys , vol.126 , pp. 154109
    • Vydrov, O.1    Scuseria, G.2    Perdew, J.3
  • 77
    • 79952519547 scopus 로고    scopus 로고
    • On the relation between orbital-localization and self-interaction errors in the density functional theory treatment of organic semiconductors
    • Körzdörfer T (2011) On the relation between orbital-localization and self-interaction errors in the density functional theory treatment of organic semiconductors. J Chem Phys 134:094111
    • (2011) J Chem Phys , vol.134 , pp. 094111
    • Körzdörfer, T.1
  • 78
    • 78149310664 scopus 로고    scopus 로고
    • Efficient band gap prediction for solids
    • Chan M, Ceder G (2010) Efficient band gap prediction for solids. Phys Rev Lett 105(19): 196403. doi:10.1103/PhysRevLett.105.196403
    • (2010) Phys Rev Lett , vol.105 , Issue.19 , pp. 196403
    • Chan, M.1    Ceder, G.2
  • 80
    • 80455129662 scopus 로고    scopus 로고
    • Electronic levels and electrical response of periodic molecular structures from plane-wave orbital-dependent calculations
    • Li Y, Dabo I (2011) Electronic levels and electrical response of periodic molecular structures from plane-wave orbital-dependent calculations. Phys Rev B 84(15):155127
    • (2011) Phys Rev B , vol.84 , Issue.15 , pp. 155127
    • Li, Y.1    Dabo, I.2
  • 81
    • 3343011193 scopus 로고
    • Physical content of the exact Kohn–Sham orbital energies - band-gaps and derivative discontinuities
    • Perdew J, Levy M (1983) Physical content of the exact Kohn–Sham orbital energies - band-gaps and derivative discontinuities. Phys Rev Lett 51(20):1884–1887
    • (1983) Phys Rev Lett , vol.51 , Issue.20 , pp. 1884-1887
    • Perdew, J.1    Levy, M.2
  • 82
    • 0000812676 scopus 로고    scopus 로고
    • Comment on “significance of the highest occupied Kohn–Sham eigenvalue
    • Perdew J, Levy M (1997) Comment on “significance of the highest occupied Kohn–Sham eigenvalue”. Phys Rev B 56(24):16021–16028
    • (1997) Phys Rev B , vol.56 , Issue.24 , pp. 16021-16028
    • Perdew, J.1    Levy, M.2
  • 83
    • 79961082947 scopus 로고    scopus 로고
    • First-principles GW calculations for fullerenes, porphyrins, phthalocyanine, and other molecules of interest for organic photovoltaic applications
    • Blase X, Attaccalite C, Olevano V (2011) First-principles GW calculations for fullerenes, porphyrins, phthalocyanine, and other molecules of interest for organic photovoltaic applications. Phys Rev B 83(11):115103. doi:10.1103/PhysRevB.83.115103
    • (2011) Phys Rev B , vol.83 , Issue.11 , pp. 115103
    • Blase, X.1    Attaccalite, C.2    Olevano, V.3
  • 84
    • 50849113774 scopus 로고    scopus 로고
    • Neutral and charged excitations in carbon fullerenes from first-principles many-body theories
    • Tiago ML, Kent PRC, Hood RQ, Reboredo FA (2008) Neutral and charged excitations in carbon fullerenes from first-principles many-body theories. J Chem Phys 129(8):084311
    • (2008) J Chem Phys , vol.129 , Issue.8 , pp. 084311
    • Tiago, M.L.1    Kent, P.R.C.2    Hood, R.Q.3    Reboredo, F.A.4
  • 85
    • 80052071459 scopus 로고    scopus 로고
    • An O (N3) implementation of Hedin’s GW approximation for molecules
    • Foerster D, Koval P, Sánchez-Portal D (2011) An O (N3) implementation of Hedin’s GW approximation for molecules. J Chem Phys 135:074105
    • (2011) J Chem Phys , vol.135 , pp. 074105
    • Foerster, D.1    Koval, P.2    Sánchez-portal, D.3
  • 88
    • 0036057017 scopus 로고    scopus 로고
    • Electronic excitations: Density-functional versus many-body Green’s-function approaches
    • Onida G, Reining L, Rubio A (2002) Electronic excitations: density-functional versus many-body Green’s-function approaches. Rev Mod Phys 74(2):601–659
    • (2002) Rev Mod Phys , vol.74 , Issue.2 , pp. 601-659
    • Onida, G.1    Reining, L.2    Rubio, A.3
  • 89
    • 84862190771 scopus 로고    scopus 로고
    • Ab initio complex band structure of conjugated polymers: Effects of hybrid density functional theory and GW schemes
    • Ferretti A, Mallia G, Martin-Samos L, Bussi G, Ruini A, Montanari B, Harrison N (2012) Ab initio complex band structure of conjugated polymers: effects of hybrid density functional theory and GW schemes. Phys Rev B 85(23):235105. doi:10.1103/PhysRevB.85.235105
    • (2012) Phys Rev B , vol.85 , Issue.23 , pp. 235105
    • Ferretti, A.1    Mallia, G.2    Martin-samos, L.3    Bussi, G.4    Ruini, A.5    Montanari, B.6    Harrison, N.7
  • 90
    • 0000109748 scopus 로고    scopus 로고
    • Assessment of gaussian-2 and density functional theories for the computation of enthalpies of formation
    • Curtiss L, Raghavachari K, Redfern P, Pople J (1997) Assessment of gaussian-2 and density functional theories for the computation of enthalpies of formation. J Chem Phys 106(3): 1063–1079
    • (1997) J Chem Phys , vol.106 , Issue.3 , pp. 1063-1079
    • Curtiss, L.1    Raghavachari, K.2    Redfern, P.3    Pople, J.4
  • 92
    • 34547648046 scopus 로고    scopus 로고
    • Electronic structure and excitations in oligoacenes from ab initio calculations
    • Kadantsev ES, Stott MJ, Rubio A (2006) Electronic structure and excitations in oligoacenes from ab initio calculations. J Chem Phys 124(13):134901
    • (2006) J Chem Phys , vol.124 , Issue.13 , pp. 134901
    • Kadantsev, E.S.1    Stott, M.J.2    Rubio, A.3
  • 93
    • 0343748394 scopus 로고
    • Benzene adsorption on low-temperature silicon: A synchrotron-radiation photoemission study of valence and core states
    • Piancastelli M, Kelly M, Chang Y, McKinley J, Margaritondo G (1987) Benzene adsorption on low-temperature silicon: a synchrotron-radiation photoemission study of valence and core states. Phys Rev B 35(17):9218–9221. doi:10.1103/PhysRevB.35.9218
    • (1987) Phys Rev B , vol.35 , Issue.17 , pp. 9218-9221
    • Piancastelli, M.1    Kelly, M.2    Chang, Y.3    McKinley, J.4    Margaritondo, G.5
  • 94
    • 57549097607 scopus 로고    scopus 로고
    • Theoretical investigation of photoelectron spectra of furan, pyrrole, thiophene, and selenole
    • Trofimov AB, Zaitseva IL, Moskovskaya TE, Vitkovskaya NM (2008) Theoretical investigation of photoelectron spectra of furan, pyrrole, thiophene, and selenole. Chem Heterocycl Comp 44(9):1101–1112. doi:10.1007/s10593-008-0159-5
    • (2008) Chem Heterocycl Comp , vol.44 , Issue.9 , pp. 1101-1112
    • Trofimov, A.B.1    Zaitseva, I.L.2    Moskovskaya, T.E.3    Vitkovskaya, N.M.4
  • 95
    • 4043076618 scopus 로고    scopus 로고
    • Hole- and electronvibrational couplings in oligoacene crystals: Intramolecular contributions
    • Coropceanu V, Malagoli M, da Silva D, Gruhn N, Bill T, Bredas J (2002) Hole- and electronvibrational couplings in oligoacene crystals: intramolecular contributions. Phys Rev Lett 89 (27):275503. doi:10.1103/PhysRevLett.89.275503
    • (2002) Phys Rev Lett , vol.89 , Issue.27 , pp. 275503
    • Coropceanu, V.1    Malagoli, M.2    Da Silva, D.3    Gruhn, N.4    Bill, T.5    Bredas, J.6
  • 96
    • 84921781102 scopus 로고    scopus 로고
    • CRC handbook of chemistry and physics. CRC, Boca Raton
    • CRC (2009) CRC handbook of chemistry and physics. CRC, Boca Raton
    • (2009)
  • 97
    • 84921793010 scopus 로고    scopus 로고
    • NIST ASD Team (2013) NIST atomic spectra database
    • Kramida A, Ralchenko Y, Reader J, NIST ASD Team (2013) NIST atomic spectra database
    • Kramida, A.1    Ralchenko, Y.2    Reader, J.3
  • 98
  • 99
    • 0001492781 scopus 로고
    • Core-electron binding energies of the first thirty elements
    • Shirley D, Martin R, Kowalczyk S, McFeely F, Ley L (1977) Core-electron binding energies of the first thirty elements. Phys Rev B 15(2):544
    • (1977) Phys Rev B , vol.15 , Issue.2 , pp. 544
    • Shirley, D.1    Martin, R.2    Kowalczyk, S.3    McFeely, F.4    Ley, L.5
  • 100
    • 36749116121 scopus 로고
    • Free atom core binding energies from X-ray photoelectron spectroscopy. II. Na, K, Rb, Cs, and Mg
    • Banna M, Wallbank B, Frost D, McDowell C, Perera J (1978) Free atom core binding energies from X-ray photoelectron spectroscopy. II. Na, K, Rb, Cs, and Mg. J Chem Phys 68:5459
    • (1978) J Chem Phys , vol.68 , pp. 5459
    • Banna, M.1    Wallbank, B.2    Frost, D.3    McDowell, C.4    Perera, J.5
  • 101
    • 36749112708 scopus 로고
    • Atomic and ionic core binding energies of selected levels in the alkaline earths from X-ray photoelectron spectroscopy and Dirac–Fock calculations
    • Perera J, Frost D, McDowell C, Ewig C, Key R, Banna M (1982) Atomic and ionic core binding energies of selected levels in the alkaline earths from X-ray photoelectron spectroscopy and Dirac–Fock calculations. J Chem Phys 77:3308
    • (1982) J Chem Phys , vol.77 , pp. 3308
    • Perera, J.1    Frost, D.2    McDowell, C.3    Ewig, C.4    Key, R.5    Banna, M.6
  • 102
    • 0005665812 scopus 로고
    • Gas-phase charge-transfer reactions and electron affinities of macrocyclic, anionic nickel complexes: Ni (salen), Ni (tetraphenylporphyrin), and derivatives
    • Chen H, Pan Y, Groh S, Hagan T, Ridge D (1991) Gas-phase charge-transfer reactions and electron affinities of macrocyclic, anionic nickel complexes: Ni (salen), Ni (tetraphenylporphyrin), and derivatives. J Am Chem Soc 113(7):2766–2767
    • (1991) J Am Chem Soc , vol.113 , Issue.7 , pp. 2766-2767
    • Chen, H.1    Pan, Y.2    Groh, S.3    Hagan, T.4    Ridge, D.5
  • 103
    • 0031581777 scopus 로고    scopus 로고
    • Photodetachment photoelectron spectroscopy of mass selected anions: Anthracene and the anthracene-H2O cluster
    • Schiedt J, Weinkauf R (1997) Photodetachment photoelectron spectroscopy of mass selected anions: anthracene and the anthracene-H2O cluster. Chem Phys Lett 266(1):201–205
    • (1997) Chem Phys Lett , vol.266 , Issue.1 , pp. 201-205
    • Schiedt, J.1    Weinkauf, R.2
  • 104
    • 0000837076 scopus 로고
    • Electron affinities of some polycyclic aromatic hydrocarbons, obtained from electron-transfer equilibria
    • Crocker L, Wang T, Kebarle P (1993) Electron affinities of some polycyclic aromatic hydrocarbons, obtained from electron-transfer equilibria. J Am Chem Soc 115(17):7818–7822. doi:10.1021/ja00070a030
    • (1993) J Am Chem Soc , vol.115 , Issue.17 , pp. 7818-7822
    • Crocker, L.1    Wang, T.2    Kebarle, P.3
  • 107
    • 0000367718 scopus 로고    scopus 로고
    • High resolution photoelectron spectroscopy of C60
    • Wang XB, Ding CF, Wang LS (1999) High resolution photoelectron spectroscopy of C60. J Chem Phys 110:8217–8220
    • (1999) J Chem Phys , vol.110 , pp. 8217-8220
    • Wang, X.B.1    Ding, C.F.2    Wang, L.S.3
  • 108
    • 33645768313 scopus 로고    scopus 로고
    • Direct experimental probe of the on-site coulomb repulsion in the doubly charged fullerene anion c702-
    • Wang XB, Woo HK, Huang X, Kappes M, Wang LS (2006) Direct experimental probe of the on-site coulomb repulsion in the doubly charged fullerene anion c702-. Phys Rev Lett 96(14):143002. doi:10.1103/PhysRevLett.96.143002
    • (2006) Phys Rev Lett , vol.96 , Issue.14 , pp. 143002
    • Wang, X.B.1    Woo, H.K.2    Huang, X.3    Kappes, M.4    Wang, L.S.5
  • 110
    • 0010213888 scopus 로고
    • Generalized Koopmans theorem
    • Phillips J (1961) Generalized Koopmans theorem. Phys Rev 123(2):420
    • (1961) Phys Rev , vol.123 , Issue.2 , pp. 420
    • Phillips, J.1


* 이 정보는 Elsevier사의 SCOPUS DB에서 KISTI가 분석하여 추출한 것입니다.