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Volumn 5, Issue 1, 2015, Pages 82-95

The algebraic diagrammatic construction scheme for the polarization propagator for the calculation of excited states

Author keywords

[No Author keywords available]

Indexed keywords

ALGEBRA; ANALOG TO DIGITAL CONVERSION; CALCULATIONS; CHROMOPHORES; COMPUTATION THEORY; COMPUTATIONAL CHEMISTRY; PERTURBATION TECHNIQUES; POLARIZATION;

EID: 84919459013     PISSN: 17590876     EISSN: 17590884     Source Type: Journal    
DOI: 10.1002/wcms.1206     Document Type: Article
Times cited : (582)

References (107)
  • 1
    • 84855650419 scopus 로고    scopus 로고
    • Progress and challenges in the calculation of electronic excited states
    • Gonzalez L, Escudero D, Serrano-Andres L. Progress and challenges in the calculation of electronic excited states. ChemPhysChem 2012, 13:28-51.
    • (2012) ChemPhysChem , vol.13 , pp. 28-51
    • Gonzalez, L.1    Escudero, D.2    Serrano-Andres, L.3
  • 4
    • 33751325382 scopus 로고    scopus 로고
    • Quantum chemical methods for the investigation of photo-initiated processes in biological systems: theory and applications
    • Dreuw A. Quantum chemical methods for the investigation of photo-initiated processes in biological systems: theory and applications. ChemPhysChem 2006, 7:2259-2274.
    • (2006) ChemPhysChem , vol.7 , pp. 2259-2274
    • Dreuw, A.1
  • 5
    • 24344476778 scopus 로고    scopus 로고
    • Quantum chemistry of the excited state: 2005 overview
    • Serrano-Andres L, Merchan M. Quantum chemistry of the excited state: 2005 overview. J Mol Struct Theochem 2005, 729:99-108.
    • (2005) J Mol Struct Theochem , vol.729 , pp. 99-108
    • Serrano-Andres, L.1    Merchan, M.2
  • 6
    • 33750044880 scopus 로고    scopus 로고
    • Calculation of the electronic spectra of large molecules
    • Grimme S. Calculation of the electronic spectra of large molecules. Rev Comput Chem 2004, 20:153-218.
    • (2004) Rev Comput Chem , vol.20 , pp. 153-218
    • Grimme, S.1
  • 9
    • 0012597289 scopus 로고
    • Density-functional theory for time-dependent systems
    • Runge E, Gross EKU. Density-functional theory for time-dependent systems. Phys Rev Lett 1984, 52:997-1000.
    • (1984) Phys Rev Lett , vol.52 , pp. 997-1000
    • Runge, E.1    Gross, E.K.U.2
  • 11
    • 84859895842 scopus 로고    scopus 로고
    • Progress in time-dependent density-functional theory
    • Casida ME, Huix-Rotllant M. Progress in time-dependent density-functional theory. Ann Rev Phys Chem 2012, 63:287-323.
    • (2012) Ann Rev Phys Chem , vol.63 , pp. 287-323
    • Casida, M.E.1    Huix-Rotllant, M.2
  • 12
    • 1842588294 scopus 로고    scopus 로고
    • Density functional calculations of the vibronic structure of electronic absorption spectra
    • Dierksen M, Grimme S. Density functional calculations of the vibronic structure of electronic absorption spectra. J Chem Phys 2004, 120:3544-3554.
    • (2004) J Chem Phys , vol.120 , pp. 3544-3554
    • Dierksen, M.1    Grimme, S.2
  • 13
    • 28544448728 scopus 로고    scopus 로고
    • Single-reference ab initio methods for the calculation of excited states of large molecules
    • Dreuw A, Head-Gordon M. Single-reference ab initio methods for the calculation of excited states of large molecules. Chem Rev 2005, 105:4009-4027.
    • (2005) Chem Rev , vol.105 , pp. 4009-4027
    • Dreuw, A.1    Head-Gordon, M.2
  • 15
    • 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. Long-range charge-transfer excited states in time-dependent density functional theory require non-local exchange. J Chem Phys 2003, 119:2943-2946.
    • (2003) J Chem Phys , vol.119 , pp. 2943-2946
    • Dreuw, A.1    Weisman, J.L.2    Head-Gordon, M.3
  • 16
    • 0942279182 scopus 로고    scopus 로고
    • Relationship between long-range charge-transfer excitation energy error and integer discontinuity in Kohn-Sham theory
    • Tozer DJ. Relationship between long-range charge-transfer excitation energy error and integer discontinuity in Kohn-Sham theory. J Chem Phys 2003, 119:12697-12699.
    • (2003) J Chem Phys , vol.119 , pp. 12697-12699
    • Tozer, D.J.1
  • 17
    • 22744459657 scopus 로고
    • An intermediate neglect of differential overlap technique for spectroscopy: pyrrole and the azines
    • Ridley JE, Zerner MC. An intermediate neglect of differential overlap technique for spectroscopy: pyrrole and the azines. Theor Chim Acta 1973, 32:111-134.
    • (1973) Theor Chim Acta , vol.32 , pp. 111-134
    • Ridley, J.E.1    Zerner, M.C.2
  • 18
    • 33847086509 scopus 로고
    • An intermediate neglect of differential overlap technique for spectroscopy of transition-metal complexes. Ferrocene
    • Zerner MC, Loew GH, Kirchner RK, Mueller-Westerhoff UT. An intermediate neglect of differential overlap technique for spectroscopy of transition-metal complexes. Ferrocene. J Am Chem Soc 1980, 102:589-599.
    • (1980) J Am Chem Soc , vol.102 , pp. 589-599
    • Zerner, M.C.1    Loew, G.H.2    Kirchner, R.K.3    Mueller-Westerhoff, U.T.4
  • 19
    • 0034389977 scopus 로고    scopus 로고
    • Orthogonalization corrections for semiempirical methods
    • Weber W, Thiel W. Orthogonalization corrections for semiempirical methods. Theor Chem Acc 2000, 103:495-506.
    • (2000) Theor Chem Acc , vol.103 , pp. 495-506
    • Weber, W.1    Thiel, W.2
  • 20
    • 0037473489 scopus 로고    scopus 로고
    • Implementation of a general multireference configuration interaction procedure with analytic gradients in a semiempirical context using the graphical unitary group approach
    • Koslowski A, Beck ME, Thiel W. Implementation of a general multireference configuration interaction procedure with analytic gradients in a semiempirical context using the graphical unitary group approach. J Comput Chem 2003, 24:714-726.
    • (2003) J Comput Chem , vol.24 , pp. 714-726
    • Koslowski, A.1    Beck, M.E.2    Thiel, W.3
  • 21
    • 84893773262 scopus 로고    scopus 로고
    • Semiempirical quantum-chemical methods
    • Thiel W. Semiempirical quantum-chemical methods. WIREs: Comput Mol Sci 2014, 4:145-157.
    • (2014) WIREs: Comput Mol Sci , vol.4 , pp. 145-157
    • Thiel, W.1
  • 22
    • 0030606746 scopus 로고    scopus 로고
    • Density functional calculations with configuration interaction for the excited states of molecules
    • Grimme S. Density functional calculations with configuration interaction for the excited states of molecules. Chem Phys Lett 1996, 259:128-137.
    • (1996) Chem Phys Lett , vol.259 , pp. 128-137
    • Grimme, S.1
  • 23
    • 0000230721 scopus 로고    scopus 로고
    • A combination of Kohn-Sham density functional theory and multi-reference configuration interaction methods
    • Grimme S, Waletzke M. A combination of Kohn-Sham density functional theory and multi-reference configuration interaction methods. J Chem Phys 1999, 111:5645-5655.
    • (1999) J Chem Phys , vol.111 , pp. 5645-5655
    • Grimme, S.1    Waletzke, M.2
  • 24
    • 58149147286 scopus 로고    scopus 로고
    • Performance of the density functional theory/multireference configuration interaction method on electronic excitation of extended π-systems
    • Marian CM, Gilka N. Performance of the density functional theory/multireference configuration interaction method on electronic excitation of extended π-systems. J Chem Theory Comput 2008, 4:1501-1515.
    • (2008) J Chem Theory Comput , vol.4 , pp. 1501-1515
    • Marian, C.M.1    Gilka, N.2
  • 28
    • 85011599497 scopus 로고    scopus 로고
    • Advances in Chemical Physics. New York: John Wiley & Sons;
    • Bruna PJ, Peyerimhoff SD. Excited-State Potentials. Advances in Chemical Physics. New York: John Wiley & Sons; 2007, 1-97.
    • (2007) Excited-State Potentials , pp. 1-97
    • Bruna, P.J.1    Peyerimhoff, S.D.2
  • 29
    • 36448998619 scopus 로고
    • Second-order perturbation theory with a complete active space self-consistent field reference function
    • Andersson K, Malmqvist P-Å, Roos BO. Second-order perturbation theory with a complete active space self-consistent field reference function. J Chem Phys 1992, 96:1218-1226.
    • (1992) J Chem Phys , vol.96 , pp. 1218-1226
    • Andersson, K.1    Malmqvist, P.-A.2    Roos, B.O.3
  • 30
    • 84860207352 scopus 로고    scopus 로고
    • Multiconfiguration second-order perturbation theory approach to strong electron correlation in chemistry and photochemistry
    • Roca-Sanjuan D, Aquilante F, Lindh R. Multiconfiguration second-order perturbation theory approach to strong electron correlation in chemistry and photochemistry. WIREs: Comput Mol Sci 2012, 2:585-603.
    • (2012) WIREs: Comput Mol Sci , vol.2 , pp. 585-603
    • Roca-Sanjuan, D.1    Aquilante, F.2    Lindh, R.3
  • 32
    • 10844225583 scopus 로고
    • The second-order approximate coupled cluster singles and doubles model CC2
    • Christiansen O, Koch H, Jørgensen P. The second-order approximate coupled cluster singles and doubles model CC2. Chem Phys Lett 1995, 243:409-418.
    • (1995) Chem Phys Lett , vol.243 , pp. 409-418
    • Christiansen, O.1    Koch, H.2    Jørgensen, P.3
  • 33
    • 0034301458 scopus 로고    scopus 로고
    • CC2 excitation energy calculations on large molecules using the resolution of the identity approximation
    • Hättig C, Weigend F. CC2 excitation energy calculations on large molecules using the resolution of the identity approximation. J Chem Phys 2000, 113:5154-5161.
    • (2000) J Chem Phys , vol.113 , pp. 5154-5161
    • Hättig, C.1    Weigend, F.2
  • 34
    • 0036091678 scopus 로고    scopus 로고
    • Implementation of RI-CC2 triplet excitation energies with an application to trans-azobenzene
    • Hättig C, Hald K. Implementation of RI-CC2 triplet excitation energies with an application to trans-azobenzene. Phys Chem Chem Phys 2002, 4:2111-2118.
    • (2002) Phys Chem Chem Phys , vol.4 , pp. 2111-2118
    • Hättig, C.1    Hald, K.2
  • 35
    • 33644815609 scopus 로고    scopus 로고
    • Structure optimizations for excited states with correlated second-order methods: CC2, CIS(D∞), and ADC(2)
    • Hättig C. Structure optimizations for excited states with correlated second-order methods: CC2, CIS(D∞), and ADC(2). Adv Quantum Chem 2005, 50:37-60.
    • (2005) Adv Quantum Chem , vol.50 , pp. 37-60
    • Hättig, C.1
  • 36
    • 84903362043 scopus 로고    scopus 로고
    • A pair natural orbital implementation of the coupled cluster model CC2 for excitation energies
    • Helmich B, Hättig C. A pair natural orbital implementation of the coupled cluster model CC2 for excitation energies. J Chem Phys 2013, 139:084114.
    • (2013) J Chem Phys , vol.139 , pp. 084114
    • Helmich, B.1    Hättig, C.2
  • 37
    • 58149324359 scopus 로고
    • 2 and Ne in full configuration-interaction and the hierarchy CCS, CC2, CCSD and CC3 of coupled-cluster models
    • 2 and Ne in full configuration-interaction and the hierarchy CCS, CC2, CCSD and CC3 of coupled-cluster models. Chem Phys Lett 1995, 244:75-82.
    • (1995) Chem Phys Lett , vol.244 , pp. 75-82
    • Koch, H.1    Christiansen, O.2    Jørgensen, P.3
  • 38
    • 0000298163 scopus 로고    scopus 로고
    • The CC3 model: an iterative coupled cluster approach including connected triples
    • Koch H, Christiansen O, Jørgensen P, Helgaker T, de Meras TS. The CC3 model: an iterative coupled cluster approach including connected triples. J Chem Phys 1997, 106:1808-1818.
    • (1997) J Chem Phys , vol.106 , pp. 1808-1818
    • Koch, H.1    Christiansen, O.2    Jørgensen, P.3    Helgaker, T.4    de Meras, T.S.5
  • 40
    • 84987143376 scopus 로고
    • A linear response, coupled-cluster theory for excitation energy
    • Sekino H, Bartlett RJ. A linear response, coupled-cluster theory for excitation energy. Int J Quantum Chem Symp 1984, 18:255-265.
    • (1984) Int J Quantum Chem Symp , vol.18 , pp. 255-265
    • Sekino, H.1    Bartlett, R.J.2
  • 41
    • 36448999950 scopus 로고
    • The equation of motion coupled-cluster method. A systematic biorthogonal approach to molecular excitation energies, transition probabilities, and excited state properties
    • Stanton JF, Bartlett RJ. The equation of motion coupled-cluster method. A systematic biorthogonal approach to molecular excitation energies, transition probabilities, and excited state properties. J Chem Phys 1993, 98:7029-7039.
    • (1993) J Chem Phys , vol.98 , pp. 7029-7039
    • Stanton, J.F.1    Bartlett, R.J.2
  • 42
    • 78649551287 scopus 로고    scopus 로고
    • The coupled-cluster revolution
    • Bartlett RJ. The coupled-cluster revolution. Mol Phys 2010, 108:2905.
    • (2010) Mol Phys , vol.108 , pp. 2905
    • Bartlett, R.J.1
  • 43
    • 37549014315 scopus 로고    scopus 로고
    • Equation-of-motion coupled-cluster methods for open-shell and electronically excited species: the hitchhiker's guide to Fock space
    • Krylov AI. Equation-of-motion coupled-cluster methods for open-shell and electronically excited species: the hitchhiker's guide to Fock space. Annu Rev Phys Chem 2008, 59:433.
    • (2008) Annu Rev Phys Chem , vol.59 , pp. 433
    • Krylov, A.I.1
  • 45
    • 84859330873 scopus 로고    scopus 로고
    • Coupled-cluster theory and its equation-of-motion extensions
    • Bartlett RJ. Coupled-cluster theory and its equation-of-motion extensions. WIREs: Comput Mol Sci 2012, 2:126.
    • (2012) WIREs: Comput Mol Sci , vol.2 , pp. 126
    • Bartlett, R.J.1
  • 46
    • 0000502689 scopus 로고
    • Some aspects of the time-dependent coupled-cluster approach to dynamic response functions
    • Dalgaard E, Monkhorst HJ. Some aspects of the time-dependent coupled-cluster approach to dynamic response functions. Phys Rev A 1983, 28:1217-1222.
    • (1983) Phys Rev A , vol.28 , pp. 1217-1222
    • Dalgaard, E.1    Monkhorst, H.J.2
  • 47
    • 36549100024 scopus 로고
    • Coupled cluster response functions
    • Koch H, Jørgensen P. Coupled cluster response functions. J Chem Phys 1990, 93:3333-3344.
    • (1990) J Chem Phys , vol.93 , pp. 3333-3344
    • Koch, H.1    Jørgensen, P.2
  • 49
    • 77956776049 scopus 로고
    • Polarization propagator calculations
    • Oddershede J. Polarization propagator calculations. Adv Quantum Chem 1978, 11:275-325.
    • (1978) Adv Quantum Chem , vol.11 , pp. 275-325
    • Oddershede, J.1
  • 50
    • 85050300294 scopus 로고
    • Propagator methods
    • Oddershede J. Propagator methods. Adv Chem Phys 1987, 69:201-240.
    • (1987) Adv Chem Phys , vol.69 , pp. 201-240
    • Oddershede, J.1
  • 51
    • 0000865280 scopus 로고    scopus 로고
    • Atomic integral driven second order polarization propagator calculations of the excitation spectra of naphthalene and anthracene
    • Bak KL, Koch H, Oddershede J, Christiansen O, Sauer SPA. Atomic integral driven second order polarization propagator calculations of the excitation spectra of naphthalene and anthracene. J Chem Phys 2000, 112:4173-4185.
    • (2000) J Chem Phys , vol.112 , pp. 4173-4185
    • Bak, K.L.1    Koch, H.2    Oddershede, J.3    Christiansen, O.4    Sauer, S.P.A.5
  • 52
    • 70350381522 scopus 로고    scopus 로고
    • Benchmarking second order methods for the calculation of vertical electronic excitation energies: valence and Rydberg states in polycyclic aromatic hydrocarbons
    • Falden HH, Falster-Hansen KR, Bak KL, Rettrup S, Sauer SPA. Benchmarking second order methods for the calculation of vertical electronic excitation energies: valence and Rydberg states in polycyclic aromatic hydrocarbons. J Phys Chem A 2009, 113:1195-12012.
    • (2009) J Phys Chem A , vol.113 , pp. 1195-12012
    • Falden, H.H.1    Falster-Hansen, K.R.2    Bak, K.L.3    Rettrup, S.4    Sauer, S.P.A.5
  • 53
    • 0000741029 scopus 로고
    • Beyond the random-phase approximation: a new approximation scheme for the polarization propagator
    • Schirmer J. Beyond the random-phase approximation: a new approximation scheme for the polarization propagator. Phys Rev A 1982, 26:2395-2416.
    • (1982) Phys Rev A , vol.26 , pp. 2395-2416
    • Schirmer, J.1
  • 54
    • 34247397080 scopus 로고
    • An efficient polarization propagator approach to valence electron excitation spectra
    • Trofimov AB, Schirmer J. An efficient polarization propagator approach to valence electron excitation spectra. J Phys B At Mol Opt Phys 1995, 28:2299-2324.
    • (1995) J Phys B At Mol Opt Phys , vol.28 , pp. 2299-2324
    • Trofimov, A.B.1    Schirmer, J.2
  • 55
    • 0000633144 scopus 로고    scopus 로고
    • Algebraic propagator approaches and intermediate-state representations. 1. The biorthogonal and unitary coupled-cluster methods
    • Mertins F, Schirmer J. Algebraic propagator approaches and intermediate-state representations. 1. The biorthogonal and unitary coupled-cluster methods. Phys Rev A 1996, 53:2140-2152.
    • (1996) Phys Rev A , vol.53 , pp. 2140-2152
    • Mertins, F.1    Schirmer, J.2
  • 56
    • 0000473393 scopus 로고    scopus 로고
    • A consistent third-order propagator method for electronic excitation
    • Trofimov AB, Stelter G, Schirmer J. A consistent third-order propagator method for electronic excitation. J Chem Phys 1999, 111:9982-9999.
    • (1999) J Chem Phys , vol.111 , pp. 9982-9999
    • Trofimov, A.B.1    Stelter, G.2    Schirmer, J.3
  • 57
    • 0037044538 scopus 로고    scopus 로고
    • Electron excitation energies using a consistent third-order propagator approach: comparison with full configuration interaction and coupled cluster results
    • Trofimov AB, Stelter G, Schirmer J. Electron excitation energies using a consistent third-order propagator approach: comparison with full configuration interaction and coupled cluster results. J Chem Phys 2002, 117:6402-6409.
    • (2002) J Chem Phys , vol.117 , pp. 6402-6409
    • Trofimov, A.B.1    Stelter, G.2    Schirmer, J.3
  • 62
    • 84906268703 scopus 로고    scopus 로고
    • The third-order algebraic diagrammatic construction scheme ADC(3) for the polarization propagator for closed-shell molecules: efficient implementation and benchmarking
    • Harbach PHP, Wormit M, Dreuw A. The third-order algebraic diagrammatic construction scheme ADC(3) for the polarization propagator for closed-shell molecules: efficient implementation and benchmarking. J Chem Phys 2014, 141:064113.
    • (2014) J Chem Phys , vol.141 , pp. 064113
    • Harbach, P.H.P.1    Wormit, M.2    Dreuw, A.3
  • 63
    • 84857351679 scopus 로고    scopus 로고
    • Calculations of nonlinear response properties using the intermediate state representation and the algebraic-diagrammatic construction polarization propagator approach: two-photon absorption spectra
    • Knippenberg S, Rehn DR, Wormit M, Starcke J-H, Rusakova IL, Trofimov AB, Dreuw A. Calculations of nonlinear response properties using the intermediate state representation and the algebraic-diagrammatic construction polarization propagator approach: two-photon absorption spectra. J Chem Phys 2012, 136:064107.
    • (2012) J Chem Phys , vol.136 , pp. 064107
    • Knippenberg, S.1    Rehn, D.R.2    Wormit, M.3    Starcke, J.-H.4    Rusakova, I.L.5    Trofimov, A.B.6    Dreuw, A.7
  • 64
    • 33749520952 scopus 로고    scopus 로고
    • Algebraic-diagrammatic construction propagator approach to molecular response properties
    • Trofimov AB, Krivdina IL, Weller J, Schirmer J. Algebraic-diagrammatic construction propagator approach to molecular response properties. Chem Phys 2006, 328:1-10.
    • (2006) Chem Phys , vol.328 , pp. 1-10
    • Trofimov, A.B.1    Krivdina, I.L.2    Weller, J.3    Schirmer, J.4
  • 65
    • 85024811306 scopus 로고    scopus 로고
    • Algebraic-diagrammatic construction polarization propagator approach to indirect nuclear spin-spin coupling constants
    • Rusakova IL, Krivdin LB, Rusakov YY, Trofimov AB. Algebraic-diagrammatic construction polarization propagator approach to indirect nuclear spin-spin coupling constants. J Chem Phys 2012, 137:044119.
    • (2012) J Chem Phys , vol.137 , pp. 044119
    • Rusakova, I.L.1    Krivdin, L.B.2    Rusakov, Y.Y.3    Trofimov, A.B.4
  • 66
    • 84962420950 scopus 로고    scopus 로고
    • Solvent effects on electronically excited states using the conductor-like screening model and the second-order correlated method
    • Lunkenheimer B, Köhn A. Solvent effects on electronically excited states using the conductor-like screening model and the second-order correlated method. J Chem Theory Comput 2013, 9:977-994.
    • (2013) J Chem Theory Comput , vol.9 , pp. 977-994
    • Lunkenheimer, B.1    Köhn, A.2
  • 71
    • 84866351391 scopus 로고    scopus 로고
    • Green's function methods for calculating ionization potentials, electron affinities, and excitation energies
    • Danovich D. Green's function methods for calculating ionization potentials, electron affinities, and excitation energies. WIREs: Comput Mol Sci 2011, 1:377-387.
    • (2011) WIREs: Comput Mol Sci , vol.1 , pp. 377-387
    • Danovich, D.1
  • 72
    • 0021411798 scopus 로고
    • Computational methods for the one-particle Green's function
    • von Niessen W, Schirmer J, Cederbaum LS. Computational methods for the one-particle Green's function. Comput Phys Rep 1984, 1:57-125.
    • (1984) Comput Phys Rep , vol.1 , pp. 57-125
    • von Niessen, W.1    Schirmer, J.2    Cederbaum, L.S.3
  • 73
    • 0006732385 scopus 로고    scopus 로고
    • Green's functions and propagators for chemistry
    • In: . Chichester: John Wiley & Sons; .
    • Cederbaum LS. Green's functions and propagators for chemistry. In: The Encyclopedia of Computational Chemistry. Chichester: John Wiley & Sons; 1998.
    • (1998) The Encyclopedia of Computational Chemistry
    • Cederbaum, L.S.1
  • 74
    • 35949017553 scopus 로고
    • New approach to the one-particle Green's function for finite Fermi systems
    • Schirmer J, Cederbaum LS, Walter O. New approach to the one-particle Green's function for finite Fermi systems. Phys Rev A 1983, 28:1237-1259.
    • (1983) Phys Rev A , vol.28 , pp. 1237-1259
    • Schirmer, J.1    Cederbaum, L.S.2    Walter, O.3
  • 75
    • 0000829865 scopus 로고    scopus 로고
    • Algebraic propagator approaches and intermediate-state representations. II. The equation-of-motion methods for N, N+/-1, and N+/-2 electrons
    • Mertins F, Schirmer J, Tarantelli A. Algebraic propagator approaches and intermediate-state representations. II. The equation-of-motion methods for N, N+/-1, and N+/-2 electrons. Phys Rev A 1996, 53:2153-2168.
    • (1996) Phys Rev A , vol.53 , pp. 2153-2168
    • Mertins, F.1    Schirmer, J.2    Tarantelli, A.3
  • 76
    • 0000905761 scopus 로고
    • Particle-particle propagator in the algebraic diagrammatic construction scheme at third order
    • Tarantelli A, Cederbaum LS. Particle-particle propagator in the algebraic diagrammatic construction scheme at third order. Phys Rev A 1989, 39:1656-1664.
    • (1989) Phys Rev A , vol.39 , pp. 1656-1664
    • Tarantelli, A.1    Cederbaum, L.S.2
  • 77
    • 0000815132 scopus 로고
    • Closed-form intermediate representations of many-body propagators and resolvent matrices
    • Schirmer J. Closed-form intermediate representations of many-body propagators and resolvent matrices. Phys Rev A 1991, 43:4647-4659.
    • (1991) Phys Rev A , vol.43 , pp. 4647-4659
    • Schirmer, J.1
  • 78
    • 3142694110 scopus 로고    scopus 로고
    • Intermediate state representation approach to physical properties of electronically excited molecules
    • Schirmer J, Trofimov AB. Intermediate state representation approach to physical properties of electronically excited molecules. J Chem Phys 2004, 120:11449-11464.
    • (2004) J Chem Phys , vol.120 , pp. 11449-11464
    • Schirmer, J.1    Trofimov, A.B.2
  • 79
    • 84904335878 scopus 로고    scopus 로고
    • New tools for the systematic analysis and visualization of electronic excitations. Part I: Formalism
    • Plasser F, Wormit M, Dreuw A. New tools for the systematic analysis and visualization of electronic excitations. Part I: Formalism. J Chem Phys 2014, 141:024106.
    • (2014) J Chem Phys , vol.141 , pp. 024106
    • Plasser, F.1    Wormit, M.2    Dreuw, A.3
  • 80
    • 84904335878 scopus 로고    scopus 로고
    • New tools for the systematic analysis and visualization of electronic excitations. Part II: Applications
    • Plasser F, Bäppler SA, Wormit M, Dreuw A. New tools for the systematic analysis and visualization of electronic excitations. Part II: Applications. J Chem Phys 2014, 141:024107.
    • (2014) J Chem Phys , vol.141 , pp. 024107
    • Plasser, F.1    Bäppler, S.A.2    Wormit, M.3    Dreuw, A.4
  • 81
    • 58649114928 scopus 로고    scopus 로고
    • Unrestricted algebraic diagrammatic construction scheme of second order for the calculation of excited states of medium-sized and large molecules
    • Starcke JH, Wormit M, Dreuw A. Unrestricted algebraic diagrammatic construction scheme of second order for the calculation of excited states of medium-sized and large molecules. J Chem Phys 2009, 130:024104.
    • (2009) J Chem Phys , vol.130 , pp. 024104
    • Starcke, J.H.1    Wormit, M.2    Dreuw, A.3
  • 82
    • 70350447113 scopus 로고    scopus 로고
    • Nature of the lowest excited states of neutral polyenyl radicals and polyene radical cations
    • Starcke JH, Wormit M, Dreuw A. Nature of the lowest excited states of neutral polyenyl radicals and polyene radical cations. J Chem Phys 2009, 131:144311.
    • (2009) J Chem Phys , vol.131 , pp. 144311
    • Starcke, J.H.1    Wormit, M.2    Dreuw, A.3
  • 83
    • 82955229576 scopus 로고    scopus 로고
    • Simulation of photo-electron spectra using the reflection principle in combination with unrestricted excitation ADC(2) to assess the accuracy of excited state calculations
    • Knippenberg S, Eisenbrandt P, Šištík L, Slavíček P, Dreuw A. Simulation of photo-electron spectra using the reflection principle in combination with unrestricted excitation ADC(2) to assess the accuracy of excited state calculations. ChemPhysChem 2011, 12:3180-3191.
    • (2011) ChemPhysChem , vol.12 , pp. 3180-3191
    • Knippenberg, S.1    Eisenbrandt, P.2    Šištík, L.3    Slavíček, P.4    Dreuw, A.5
  • 84
    • 10844228090 scopus 로고    scopus 로고
    • Scaled opposite-spin second order Moller-Plesset correlation energy: an economical electronic structure method
    • Jung YS, Lochan RC, Dutoi AD, Head-Gordon M. Scaled opposite-spin second order Moller-Plesset correlation energy: an economical electronic structure method. J Chem Phys 2004, 121:9793-9802.
    • (2004) J Chem Phys , vol.121 , pp. 9793-9802
    • Jung, Y.S.1    Lochan, R.C.2    Dutoi, A.D.3    Head-Gordon, M.4
  • 85
    • 42949123904 scopus 로고    scopus 로고
    • Quasidegenerate scaled opposite spin second order perturbation corrections to single excitation configuration interaction
    • Casanova D, Rhee YM, Head-Gordon M. Quasidegenerate scaled opposite spin second order perturbation corrections to single excitation configuration interaction. J Chem Phys 2008, 128:164106.
    • (2008) J Chem Phys , vol.128 , pp. 164106
    • Casanova, D.1    Rhee, Y.M.2    Head-Gordon, M.3
  • 86
    • 82955224352 scopus 로고    scopus 로고
    • Scaled opposite-spin CC2 for ground and excited states with fourth order scaling computational costs
    • Winter NOC, Hättig C. Scaled opposite-spin CC2 for ground and excited states with fourth order scaling computational costs. J Chem Phys 2011, 134:184101.
    • (2011) J Chem Phys , vol.134 , pp. 184101
    • Winter, N.O.C.1    Hättig, C.2
  • 87
    • 84873600743 scopus 로고    scopus 로고
    • Application of the scaled-opposite-spin approximation to algebraic diagrammatic construction schemes of second order
    • Krauter CM, Pernpointner M, Dreuw A. Application of the scaled-opposite-spin approximation to algebraic diagrammatic construction schemes of second order. J Chem Phys 2013, 138:044107.
    • (2013) J Chem Phys , vol.138 , pp. 044107
    • Krauter, C.M.1    Pernpointner, M.2    Dreuw, A.3
  • 88
    • 5344230920 scopus 로고
    • The iterative calculation of a few of the lowest eigenvalues and corresponding eigenvectors of large real-symmetric matrices
    • Davidson ER. The iterative calculation of a few of the lowest eigenvalues and corresponding eigenvectors of large real-symmetric matrices. J Comput Phys 1975, 17:87-94.
    • (1975) J Comput Phys , vol.17 , pp. 87-94
    • Davidson, E.R.1
  • 90
    • 24844476607 scopus 로고
    • Many-body theory of core-valence excitation
    • Barth A, Cederbaum LS. Many-body theory of core-valence excitation. Phys Rev A 1981, 23:1038-1061.
    • (1981) Phys Rev A , vol.23 , pp. 1038-1061
    • Barth, A.1    Cederbaum, L.S.2
  • 91
  • 92
    • 84906946667 scopus 로고    scopus 로고
    • Calculating core-level excitations and X-ray absorption spectra of large and medium sized closed-shell molecules with the algebraic-diagrammatic construction scheme for the polarization propagator
    • Wenzel J, Wormit M, Dreuw A. Calculating core-level excitations and X-ray absorption spectra of large and medium sized closed-shell molecules with the algebraic-diagrammatic construction scheme for the polarization propagator. J Comput Chem 2014. doi: 10.1002/jcc.23703.
    • (2014) J Comput Chem
    • Wenzel, J.1    Wormit, M.2    Dreuw, A.3
  • 93
    • 0011439510 scopus 로고
    • Cluster expansion of the wavefunction. Pseduo-orbital theory applied to spin correlation
    • Nakatsuji H, Hirao K. Cluster expansion of the wavefunction. Pseduo-orbital theory applied to spin correlation. Chem Phys Lett 1977, 47:569-571.
    • (1977) Chem Phys Lett , vol.47 , pp. 569-571
    • Nakatsuji, H.1    Hirao, K.2
  • 94
    • 4243215242 scopus 로고
    • Cluster expansion of the wavefunction. Electron correlations in ground and excited states by SAC (symmetry-adapted-cluster) and SAC CI theories
    • Nakatsuji H. Cluster expansion of the wavefunction. Electron correlations in ground and excited states by SAC (symmetry-adapted-cluster) and SAC CI theories. Chem Phys Lett 1979, 67:329-333.
    • (1979) Chem Phys Lett , vol.67 , pp. 329-333
    • Nakatsuji, H.1
  • 95
    • 4243872973 scopus 로고
    • Cluster expansion of the wavefunction. Calculation of electron correlations in ground and excited states by SAC and SAC CI theories
    • Nakatsuji H. Cluster expansion of the wavefunction. Calculation of electron correlations in ground and excited states by SAC and SAC CI theories. Chem Phys Lett 1979, 67:334-342.
    • (1979) Chem Phys Lett , vol.67 , pp. 334-342
    • Nakatsuji, H.1
  • 96
    • 77949261624 scopus 로고    scopus 로고
    • Review of biorthogonal coupled cluster representations for electronic excitation
    • Schirmer J, Mertins F. Review of biorthogonal coupled cluster representations for electronic excitation. Theor Chem Acc 2010, 125:145-172.
    • (2010) Theor Chem Acc , vol.125 , pp. 145-172
    • Schirmer, J.1    Mertins, F.2
  • 97
    • 36449005335 scopus 로고
    • Calculation of size-intensive transition moments from the coupled cluster singles and doubles linear-response function
    • Koch H, Kobayashi R, De Meras AS, Jørgensen P. Calculation of size-intensive transition moments from the coupled cluster singles and doubles linear-response function. J Chem Phys 1994, 100:4393-4400.
    • (1994) J Chem Phys , vol.100 , pp. 4393-4400
    • Koch, H.1    Kobayashi, R.2    De Meras, A.S.3    Jørgensen, P.4
  • 98
    • 0000119849 scopus 로고    scopus 로고
    • Integral-direct coupled cluster calculations of frequency-dependent polarizabilities, transition probabilities and excited-state properties
    • Christiansen O, Halkier A, Koch H, Jørgensen P, Helgaker T. Integral-direct coupled cluster calculations of frequency-dependent polarizabilities, transition probabilities and excited-state properties. J Chem Phys 1998, 108:2801-2816.
    • (1998) J Chem Phys , vol.108 , pp. 2801-2816
    • Christiansen, O.1    Halkier, A.2    Koch, H.3    Jørgensen, P.4    Helgaker, T.5
  • 99
    • 0038924893 scopus 로고    scopus 로고
    • Response functions from Fourier component variational perturbation theory applied to a time-averaged quasienergy
    • Christiansen O, Jørgensen P, Hättig C. Response functions from Fourier component variational perturbation theory applied to a time-averaged quasienergy. Int J Quantum Chem 1998, 68:1-52.
    • (1998) Int J Quantum Chem , vol.68 , pp. 1-52
    • Christiansen, O.1    Jørgensen, P.2    Hättig, C.3
  • 100
    • 0000526970 scopus 로고    scopus 로고
    • Size consistency of an algebraic propagator approach
    • Schirmer J, Mertins F. Size consistency of an algebraic propagator approach. Int J Quantum Chem 1996, 58:329-339.
    • (1996) Int J Quantum Chem , vol.58 , pp. 329-339
    • Schirmer, J.1    Mertins, F.2
  • 101
    • 0002164054 scopus 로고    scopus 로고
    • Quasidegenerate second-order perturbation corrections to single-excitation configuration interaction
    • Head-Gordon M, Oumi M, Maurice D. Quasidegenerate second-order perturbation corrections to single-excitation configuration interaction. Mol Phys 1999, 96:593-602.
    • (1999) Mol Phys , vol.96 , pp. 593-602
    • Head-Gordon, M.1    Oumi, M.2    Maurice, D.3
  • 102
    • 41949111772 scopus 로고    scopus 로고
    • Benchmarks for electronically excited states: CASPT2, CC2, CCSD, and CC3
    • Schreiber M, Silva-Junior MR, Sauer SPA, Thiel W. Benchmarks for electronically excited states: CASPT2, CC2, CCSD, and CC3. J Chem Phys 2008, 128:134110.
    • (2008) J Chem Phys , vol.128 , pp. 134110
    • Schreiber, M.1    Silva-Junior, M.R.2    Sauer, S.P.A.3    Thiel, W.4
  • 103
    • 51749091946 scopus 로고    scopus 로고
    • Benchmarks for electronically excited states: time-dependent density functional theory and density functional theory based multireference configuration interaction
    • Silva-Junior MR, Schreiber M, Sauer SPA, Thiel W. Benchmarks for electronically excited states: time-dependent density functional theory and density functional theory based multireference configuration interaction. J Chem Phys 2008, 129:104103.
    • (2008) J Chem Phys , vol.129 , pp. 104103
    • Silva-Junior, M.R.1    Schreiber, M.2    Sauer, S.P.A.3    Thiel, W.4
  • 104
    • 33749518851 scopus 로고    scopus 로고
    • How much double excitation character do the lowest excited states of linear polyenes have?
    • Starcke JH, Wormit M, Schirmer J, Dreuw A. How much double excitation character do the lowest excited states of linear polyenes have? Chem Phys 2006, 329:39-49.
    • (2006) Chem Phys , vol.329 , pp. 39-49
    • Starcke, J.H.1    Wormit, M.2    Schirmer, J.3    Dreuw, A.4
  • 105
    • 84896753259 scopus 로고    scopus 로고
    • Investigating excited electronic states using the algebraic diagrammatic construction (ADC) approach of the polarisation propagator
    • Wormit M, Rehn DR, Harbach PHP, Wenzel J, Krauter CM, Epifanovsky E, Dreuw A. Investigating excited electronic states using the algebraic diagrammatic construction (ADC) approach of the polarisation propagator. Mol Phys 2014, 112:774-784.
    • (2014) Mol Phys , vol.112 , pp. 774-784
    • Wormit, M.1    Rehn, D.R.2    Harbach, P.H.P.3    Wenzel, J.4    Krauter, C.M.5    Epifanovsky, E.6    Dreuw, A.7
  • 106
    • 84883741141 scopus 로고    scopus 로고
    • New implementation of high-level correlated methods using a general block tensor library for high-performance electronic structure calculations
    • Epifanovsky E, Wormit M, Kus T, Landau A, Zuev D, Khistyaev K, Manohar P, Kaliman I, Dreuw A, Krylov AI. New implementation of high-level correlated methods using a general block tensor library for high-performance electronic structure calculations. J Comput Chem 2013, 34:2293-2309.
    • (2013) J Comput Chem , vol.34 , pp. 2293-2309
    • Epifanovsky, E.1    Wormit, M.2    Kus, T.3    Landau, A.4    Zuev, D.5    Khistyaev, K.6    Manohar, P.7    Kaliman, I.8    Dreuw, A.9    Krylov, A.I.10
  • 107
    • 84919447393 scopus 로고    scopus 로고
    • Development, benchmarking, and applications of efficient theoretical approaches for the calculation of excited states in organic systems
    • Dissertation, Ruprecht-Karls University Heidelberg
    • Krauter CM. Development, benchmarking, and applications of efficient theoretical approaches for the calculation of excited states in organic systems. Dissertation, Ruprecht-Karls University Heidelberg, 2014.
    • (2014)
    • Krauter, C.M.1


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