메뉴 건너뛰기




Volumn 10, Issue 9, 2014, Pages 3821-3831

Optimum exchange for calculation of excitation energies and hyperpolarizabilities of organic electro-optic chromophores

Author keywords

[No Author keywords available]

Indexed keywords


EID: 84907168751     PISSN: 15499618     EISSN: 15499626     Source Type: Journal    
DOI: 10.1021/ct500528z     Document Type: Article
Times cited : (104)

References (65)
  • 6
    • 36849138851 scopus 로고
    • Theory of Hyper-Raman Effects (Nonlinear Inelastic Light Scattering): Selection Rules and Depolarization Ratios for the Second-Order Polarizability
    • Cyvin, S. J.; Rauch, J. E.; Decius, J. C. Theory of Hyper-Raman Effects (Nonlinear Inelastic Light Scattering): Selection Rules and Depolarization Ratios for the Second-Order Polarizability J. Chem. Phys. 1965, 43, 4083-4095
    • (1965) J. Chem. Phys. , vol.43 , pp. 4083-4095
    • Cyvin, S.J.1    Rauch, J.E.2    Decius, J.C.3
  • 7
    • 79953292009 scopus 로고    scopus 로고
    • Dielectric Dependence of the First Molecular Hyperpolarizability for Electro-Optic Chromophores
    • Bale, D. H.; Eichinger, B. E.; Liang, W.; Li, X.; Dalton, L. R.; Robinson, B. H.; Reid, P. J. Dielectric Dependence of the First Molecular Hyperpolarizability for Electro-Optic Chromophores J. Phys. Chem. B 2011, 115, 3505-3513
    • (2011) J. Phys. Chem. B , vol.115 , pp. 3505-3513
    • Bale, D.H.1    Eichinger, B.E.2    Liang, W.3    Li, X.4    Dalton, L.R.5    Robinson, B.H.6    Reid, P.J.7
  • 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, 4009-4037
    • (2005) Chem. Rev. , vol.105 , pp. 4009-4037
    • Dreuw, A.1    Head-Gordon, M.2
  • 14
    • 0041471501 scopus 로고    scopus 로고
    • Quantum Control of the Yield of a Chemical Reaction
    • Pastirk, I.; Brown, E. J.; Zhang, Q.; Dantus, M. Quantum Control of the Yield of a Chemical Reaction J. Chem. Phys. 1998, 108, 4375-4378
    • (1998) J. Chem. Phys. , vol.108 , pp. 4375-4378
    • Pastirk, I.1    Brown, E.J.2    Zhang, Q.3    Dantus, M.4
  • 16
    • 34247199000 scopus 로고    scopus 로고
    • Assessment of the efficiency of long-range corrected functionals for some properties of large compounds
    • Jacquemin, D.; Perpete, E. A.; Scalmani, G.; Frisch, M. J.; Kobayashi, R.; Adamo, C. Assessment of the efficiency of long-range corrected functionals for some properties of large compounds J. Chem. Phys. 2007, 126, 144105
    • (2007) J. Chem. Phys. , vol.126 , pp. 144105
    • Jacquemin, D.1    Perpete, E.A.2    Scalmani, G.3    Frisch, M.J.4    Kobayashi, R.5    Adamo, C.6
  • 17
    • 41549116369 scopus 로고    scopus 로고
    • A Unified Density-Functional Treatment of Dynamical, Nondynamical, and Dispersion Correlations. II. Thermochemical and Kinetic Benchmarks
    • Johnson, E. R.; Becke, A. D. A Unified Density-Functional Treatment of Dynamical, Nondynamical, and Dispersion Correlations. II. Thermochemical and Kinetic Benchmarks J. Chem. Phys. 2008, 128, 124105
    • (2008) J. Chem. Phys. , vol.128 , pp. 124105
    • Johnson, E.R.1    Becke, A.D.2
  • 18
    • 57149125655 scopus 로고    scopus 로고
    • Delocalization Errors in Density Functionals and Implications for Main-Group Thermochemistry
    • Johnson, E. R.; Mori-Sánchez, P.; Cohen, A. J.; Yang, W. Delocalization Errors in Density Functionals and Implications for Main-Group Thermochemistry J. Chem. Phys. 2008, 129, 204112
    • (2008) J. Chem. Phys. , vol.129 , pp. 204112
    • Johnson, E.R.1    Mori-Sánchez, P.2    Cohen, A.J.3    Yang, W.4
  • 19
    • 41549157663 scopus 로고    scopus 로고
    • Fractional Charge Perspective on the Band Gap in Density-Functional Theory
    • Cohen, A. J.; Mori-Sánchez, P.; Yang, W. Fractional Charge Perspective on the Band Gap in Density-Functional Theory Phys. Rev. B 2008, 77, 115123
    • (2008) Phys. Rev. B , vol.77 , pp. 115123
    • Cohen, A.J.1    Mori-Sánchez, P.2    Yang, W.3
  • 20
    • 49449097052 scopus 로고    scopus 로고
    • Insights into Current Limitations of Density Functional Theory
    • Cohen, A. J.; Mori-Sánchez, P.; Yang, W. Insights into Current Limitations of Density Functional Theory Science 2008, 321, 792-794
    • (2008) Science , vol.321 , pp. 792-794
    • Cohen, A.J.1    Mori-Sánchez, P.2    Yang, W.3
  • 21
    • 2542450086 scopus 로고    scopus 로고
    • A Long-Range-Corrected Time-Dependent Density Functional Theory
    • Tawada, Y.; Tsuneda, T.; Yanagisawa, S.; Yanai, T.; Hirao, K. A Long-Range-Corrected Time-Dependent Density Functional Theory J. Chem. Phys. 2004, 120, 8425-8433
    • (2004) J. Chem. Phys. , vol.120 , pp. 8425-8433
    • Tawada, Y.1    Tsuneda, T.2    Yanagisawa, S.3    Yanai, T.4    Hirao, K.5
  • 22
    • 84867436982 scopus 로고    scopus 로고
    • Lowest Excited States and Optical Absorption Spectra of Donor-Acceptor Copolymers for Organic Photovoltaics: A New Picture Emerging from Tuned Long-Range Corrected Density Functionals
    • Pandey, L.; Doiron, C.; Sears, J. S.; Bredas, J.-L. Lowest Excited States and Optical Absorption Spectra of Donor-Acceptor Copolymers for Organic Photovoltaics: A New Picture Emerging from Tuned Long-Range Corrected Density Functionals Phys. Chem. Chem. Phys. 2012, 14, 14243-14248
    • (2012) Phys. Chem. Chem. Phys. , vol.14 , pp. 14243-14248
    • Pandey, L.1    Doiron, C.2    Sears, J.S.3    Bredas, J.-L.4
  • 23
    • 36549102995 scopus 로고
    • Frequency Dependent Nonlinear Optical Properties of Molecules
    • Sekino, H.; Bartlett, R. J. Frequency Dependent Nonlinear Optical Properties of Molecules J. Chem. Phys. 1986, 85, 976-989
    • (1986) J. Chem. Phys. , vol.85 , pp. 976-989
    • Sekino, H.1    Bartlett, R.J.2
  • 24
    • 10844284893 scopus 로고
    • A Density Functional Theory Study of Frequency-Dependent Polarizabilities and Van der Waals Dispersion Coefficients for Polyatomic Molecules
    • van Gisbergen, S. J. A.; Snijders, J. G.; Baerends, E. J. A Density Functional Theory Study of Frequency-Dependent Polarizabilities and Van der Waals Dispersion Coefficients for Polyatomic Molecules J. Chem. Phys. 1995, 103, 9347-9354
    • (1995) J. Chem. Phys. , vol.103 , pp. 9347-9354
    • Van Gisbergen, S.J.A.1    Snijders, J.G.2    Baerends, E.J.3
  • 25
    • 0032558951 scopus 로고    scopus 로고
    • Accurate Density Functional Calculations on Frequency-Dependent Hyperpolarizabilities of Small Molecules
    • van Gisbergen, S. J. A.; Snijders, J. G.; Baerends, E. J. Accurate Density Functional Calculations on Frequency-Dependent Hyperpolarizabilities of Small Molecules J. Chem. Phys. 1998, 109, 10657-10668
    • (1998) J. Chem. Phys. , vol.109 , pp. 10657-10668
    • Van Gisbergen, S.J.A.1    Snijders, J.G.2    Baerends, E.J.3
  • 26
    • 0037042593 scopus 로고    scopus 로고
    • Efficient Methods to Calculate Dynamic Hyperpolarizability Tensors by Time-Dependent Density-Functional Theory
    • Hait Heinze, H.; Della Sala, F.; Gorling, A. Efficient Methods to Calculate Dynamic Hyperpolarizability Tensors by Time-Dependent Density-Functional Theory J. Chem. Phys. 2002, 116, 9624-9640
    • (2002) J. Chem. Phys. , vol.116 , pp. 9624-9640
    • Hait Heinze, H.1    Della Sala, F.2    Gorling, A.3
  • 27
    • 33845753887 scopus 로고    scopus 로고
    • Assessment of a long-range corrected hybrid functional
    • Vydrov, O. A.; Scuseria, G. E. Assessment of a long-range corrected hybrid functional J. Chem. Phys. 2006, 125, 234109
    • (2006) J. Chem. Phys. , vol.125 , pp. 234109
    • Vydrov, O.A.1    Scuseria, G.E.2
  • 28
    • 33846095924 scopus 로고    scopus 로고
    • Polarizability and Second Hyperpolarizability Evaluation of Long Molecules by the Density Functional Theory with Long-Range Correction
    • Sekino, H.; Maeda, Y.; Kamiya, M.; Hirao, K. Polarizability and Second Hyperpolarizability Evaluation of Long Molecules by the Density Functional Theory with Long-Range Correction J. Chem. Phys. 2007, 126, 014107
    • (2007) J. Chem. Phys. , vol.126 , pp. 014107
    • Sekino, H.1    Maeda, Y.2    Kamiya, M.3    Hirao, K.4
  • 29
    • 47249146423 scopus 로고    scopus 로고
    • Nonlinear Optical Property Calculations of Polyynes with Long-Range Corrected Hybrid Exchange-Correlation Functionals
    • Song, J.-W.; Watson, M. A.; Sekino, H.; Hirao, K. Nonlinear Optical Property Calculations of Polyynes with Long-Range Corrected Hybrid Exchange-Correlation Functionals J. Chem. Phys. 2008, 129, 024117
    • (2008) J. Chem. Phys. , vol.129 , pp. 024117
    • Song, J.-W.1    Watson, M.A.2    Sekino, H.3    Hirao, K.4
  • 30
    • 73649101299 scopus 로고    scopus 로고
    • Prediction of Charge-Transfer Excitations in Coumarin-Based Dyes Using a Range-Separated Functional Tuned from First Principles
    • Stein, T.; Kronik, L.; Baer, R. Prediction of Charge-Transfer Excitations in Coumarin-Based Dyes Using a Range-Separated Functional Tuned from First Principles J. Chem. Phys. 2009, 131, 2818
    • (2009) J. Chem. Phys. , vol.131 , pp. 2818
    • Stein, T.1    Kronik, L.2    Baer, R.3
  • 31
    • 67749120522 scopus 로고    scopus 로고
    • Reliable Prediction of Charge Transfer Excitations in Molecular Complexes Using Time-Dependent Density Functional Theory
    • Baer, R.; Kronik, L.; Stein, T. Reliable Prediction of Charge Transfer Excitations in Molecular Complexes Using Time-Dependent Density Functional Theory J. Am. Chem. Soc. 2009, 131, 2818-2820
    • (2009) J. Am. Chem. Soc. , vol.131 , pp. 2818-2820
    • Baer, R.1    Kronik, L.2    Stein, T.3
  • 32
    • 0035934184 scopus 로고    scopus 로고
    • A Long-Range Correction Scheme for Generalized-Gradient-Approximation Exchange Functionals
    • Iikura, H.; Tsuneda, T.; Yanai, T.; Hirao, K. A Long-Range Correction Scheme for Generalized-Gradient-Approximation Exchange Functionals J. Chem. Phys. 2001, 115, 3540-3544
    • (2001) J. Chem. Phys. , vol.115 , pp. 3540-3544
    • Iikura, H.1    Tsuneda, T.2    Yanai, T.3    Hirao, K.4
  • 33
    • 33747615729 scopus 로고    scopus 로고
    • Importance of Short-Range versus Long-Range Hartree-Fock Exchange for the Performance of Hybrid Density Functionals
    • Vydrov, O. A.; Heyd, J.; Krukau, A. V.; Scuseria, G. E. Importance of Short-Range versus Long-Range Hartree-Fock Exchange for the Performance of Hybrid Density Functionals J. Chem. Phys. 2006, 125, 074106
    • (2006) J. Chem. Phys. , vol.125 , pp. 074106
    • Vydrov, O.A.1    Heyd, J.2    Krukau, A.V.3    Scuseria, G.E.4
  • 34
    • 0038527530 scopus 로고    scopus 로고
    • Assessment of Conventional Density Functional Schemes for Computing the Polarizabilities and Hyperpolarizabilities of Conjugated Oligomers: An Ab Initio Investigation of Polyacetylene Chains
    • Champagne, B. t.; Perpete, E. A.; van Gisbergen, S. J. A.; Baerends, E.-J.; Snijders, J. G.; Soubra-Ghaoui, C.; Robins, K. A.; Kirtman, B. Assessment of Conventional Density Functional Schemes for Computing the Polarizabilities and Hyperpolarizabilities of Conjugated Oligomers: An Ab Initio Investigation of Polyacetylene Chains J. Chem. Phys. 1998, 109, 10489-10498
    • (1998) J. Chem. Phys. , vol.109 , pp. 10489-10498
    • Champagne, B.T.1    Perpete, E.A.2    Van Gisbergen, S.J.A.3    Baerends, E.-J.4    Snijders, J.G.5    Soubra-Ghaoui, C.6    Robins, K.A.7    Kirtman, B.8
  • 35
    • 0343169730 scopus 로고    scopus 로고
    • Assessment of Conventional Density Functional Schemes for Computing the Dipole Moment and (Hyper)polarizabilities of Push-Pull π-Conjugated Systems
    • Champagne, B.; Perpeate, E. A.; Jacquemin, D.; van Gisbergen, S. J. A.; Baerends, E.-J.; Soubra-Ghaoui, C.; Robins, K. A.; Kirtman, B. Assessment of Conventional Density Functional Schemes for Computing the Dipole Moment and (Hyper)polarizabilities of Push-Pull π-Conjugated Systems J. Phys. Chem. A 2000, 104, 4755-4763
    • (2000) J. Phys. Chem. A , vol.104 , pp. 4755-4763
    • Champagne, B.1    Perpete, E.A.2    Jacquemin, D.3    Van Gisbergen, S.J.A.4    Baerends, E.-J.5    Soubra-Ghaoui, C.6    Robins, K.A.7    Kirtman, B.8
  • 36
    • 0346150047 scopus 로고    scopus 로고
    • Accurate Polymer Polarizabilities with Exact Exchange Density-Functional Theory
    • Mori-Sánchez, P.; Wu, Q.; Yang, W. Accurate Polymer Polarizabilities with Exact Exchange Density-Functional Theory J. Chem. Phys. 2003, 119, 11001-11004
    • (2003) J. Chem. Phys. , vol.119 , pp. 11001-11004
    • Mori-Sánchez, P.1    Wu, Q.2    Yang, W.3
  • 37
    • 22844452432 scopus 로고    scopus 로고
    • Density-Functional Theory (Hyper)Polarizabilities of Push-Pull π-Conjugated Systems: Treatment of Exact Exchange and Role of Correlation
    • Bulat, F. A.; Toro-Labbé, A.; Champagne, B.; Kirtman, B.; Yang, W. Density-Functional Theory (Hyper)Polarizabilities of Push-Pull π-Conjugated Systems: Treatment of Exact Exchange and Role of Correlation J. Chem. Phys. 2005, 123, 014319
    • (2005) J. Chem. Phys. , vol.123 , pp. 014319
    • Bulat, F.A.1    Toro-Labbé, A.2    Champagne, B.3    Kirtman, B.4    Yang, W.5
  • 38
    • 65949121145 scopus 로고    scopus 로고
    • On the Accurate Calculation of Polarizabilities and Second Hyperpolarizabilities of Polyacetylene Oligomer Chains Using the CAM-B3LYP Density Functional
    • Limacher, P. A.; Mikkelsen, K. V.; Luthi, H. P. On the Accurate Calculation of Polarizabilities and Second Hyperpolarizabilities of Polyacetylene Oligomer Chains Using the CAM-B3LYP Density Functional J. Chem. Phys. 2009, 130, 194114
    • (2009) J. Chem. Phys. , vol.130 , pp. 194114
    • Limacher, P.A.1    Mikkelsen, K.V.2    Luthi, H.P.3
  • 39
    • 77954214689 scopus 로고    scopus 로고
    • Theoretical Investigation on the Second Hyperpolarizabilities of Open-Shell Singlet Systems by Spin-Unrestricted Density Functional Theory with Long-Range Correction: Range Separating Parameter Dependence
    • Bonness, S.; Fukui, H.; Yoneda, K.; Kishi, R.; Champagne, B.; Botek, E.; Nakano, M. Theoretical Investigation on the Second Hyperpolarizabilities of Open-Shell Singlet Systems by Spin-Unrestricted Density Functional Theory with Long-Range Correction: Range Separating Parameter Dependence Chem. Phys. Lett. 2010, 493, 195-199
    • (2010) Chem. Phys. Lett. , vol.493 , pp. 195-199
    • Bonness, S.1    Fukui, H.2    Yoneda, K.3    Kishi, R.4    Champagne, B.5    Botek, E.6    Nakano, M.7
  • 40
    • 84897883594 scopus 로고    scopus 로고
    • Assessing Long-Range Corrected Functionals with Physically-Adjusted Range-Separated Parameters for Calculating the Polarizability and the Second Hyperpolarizability of Polydiacetylene and Polybutatriene Chains
    • Nenon, S.; Champagne, B.; Spassova, M. I. Assessing Long-Range Corrected Functionals with Physically-Adjusted Range-Separated Parameters for Calculating the Polarizability and the Second Hyperpolarizability of Polydiacetylene and Polybutatriene Chains Phys. Chem. Chem. Phys. 2014, 16, 7083-7088
    • (2014) Phys. Chem. Chem. Phys. , vol.16 , pp. 7083-7088
    • Nenon, S.1    Champagne, B.2    Spassova, M.I.3
  • 42
    • 82555188423 scopus 로고    scopus 로고
    • Long-Range Corrected Hybrid Functionals for π-Conjugated Systems: Dependence of the Range-Separation Parameter on Conjugation Length
    • Korfer, T.; Sears, J. S.; Sutton, C.; Brédas, J.-L. Long-Range Corrected Hybrid Functionals for π-Conjugated Systems: Dependence of the Range-Separation Parameter on Conjugation Length J. Chem. Phys. 2011, 135, 204107
    • (2011) J. Chem. Phys. , vol.135 , pp. 204107
    • Korzdorfer, T.1    Sears, J.S.2    Sutton, C.3    Brédas, J.-L.4
  • 43
    • 67749120522 scopus 로고    scopus 로고
    • Reliable Prediction of Charge Transfer Excitations in Molecular Complexes Using Time-Dependent Density Functional Theory
    • Stein, T.; Kronik, L.; Baer, R. Reliable Prediction of Charge Transfer Excitations in Molecular Complexes Using Time-Dependent Density Functional Theory J. Am. Chem. Soc. 2009, 131, 2818-2820
    • (2009) J. Am. Chem. Soc. , vol.131 , pp. 2818-2820
    • Stein, T.1    Kronik, L.2    Baer, R.3
  • 44
    • 73649101299 scopus 로고    scopus 로고
    • Prediction of Charge-Transfer Excitations in Coumarin-Based Dyes Using a Range-Separated Functional Tuned from First Principles
    • Stein, T.; Kronik, L.; Baer, R. Prediction of Charge-Transfer Excitations in Coumarin-Based Dyes Using a Range-Separated Functional Tuned from First Principles J. Chem. Phys. 2009, 131, 244119-244115
    • (2009) J. Chem. Phys. , vol.131 , pp. 244119-244115
    • Stein, T.1    Kronik, L.2    Baer, R.3
  • 45
    • 73449105349 scopus 로고    scopus 로고
    • Tuned Range-Separated Hybrids in Density Functional Theory
    • Baer, R.; Livshits, E.; Salzner, U. Tuned Range-Separated Hybrids in Density Functional Theory Annu. Rev. Phys. Chem. 2010, 61, 85-109
    • (2010) Annu. Rev. Phys. Chem. , vol.61 , pp. 85-109
    • Baer, R.1    Livshits, E.2    Salzner, U.3
  • 46
    • 80051636587 scopus 로고    scopus 로고
    • Charge-Transfer-Like π→π∗ Excitations in Time-Dependent Density Functional Theory: A Conundrum and Its Solution
    • Kuritz, N.; Stein, T.; Baer, R.; Kronik, L. Charge-Transfer-Like π→π∗ Excitations in Time-Dependent Density Functional Theory: A Conundrum and Its Solution J. Chem. Theory Comput. 2011, 7, 2408-2415
    • (2011) J. Chem. Theory Comput. , vol.7 , pp. 2408-2415
    • Kuritz, N.1    Stein, T.2    Baer, R.3    Kronik, L.4
  • 47
    • 79955374885 scopus 로고    scopus 로고
    • Communication: Tailoring the Optical Gap in Light-Harvesting Molecules
    • Karolewski, A.; Stein, T.; Baer, R.; Kummel, S. Communication: Tailoring the Optical Gap in Light-Harvesting Molecules J. Chem. Phys. 2011, 134, 151101
    • (2011) J. Chem. Phys. , vol.134 , pp. 151101
    • Karolewski, A.1    Stein, T.2    Baer, R.3    Kummel, S.4
  • 48
    • 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. Fundamental and Excitation Gaps in Molecules of Relevance for Organic Photovoltaics from an Optimally Tuned Range-Separated Hybrid Functional Phys. Rev. B 2011, 84, 075144
    • (2011) Phys. Rev. B , vol.84 , pp. 075144
    • Refaely-Abramson, S.1    Baer, R.2    Kronik, L.3
  • 49
    • 84860717886 scopus 로고    scopus 로고
    • Excitation Gaps of Finite-Sized Systems from Optimally Tuned Range-Separated Hybrid Functionals
    • Kronik, L.; Stein, T.; Refaely-Abramson, S.; Baer, R. Excitation Gaps of Finite-Sized Systems from Optimally Tuned Range-Separated Hybrid Functionals J. Chem. Theory Comput. 2012, 8, 1515-1531
    • (2012) J. Chem. Theory Comput. , vol.8 , pp. 1515-1531
    • Kronik, L.1    Stein, T.2    Refaely-Abramson, S.3    Baer, R.4
  • 50
    • 84881130191 scopus 로고    scopus 로고
    • Influence of the Delocalization Error and Applicability of Optimal Functional Tuning in Density Functional Calculations of Nonlinear Optical Properties of Organic Donor-Acceptor Chromophores
    • Sun, H.; Autschbach, J. Influence of the Delocalization Error and Applicability of Optimal Functional Tuning in Density Functional Calculations of Nonlinear Optical Properties of Organic Donor-Acceptor Chromophores ChemPhysChem 2013, 14, 2450-2461
    • (2013) ChemPhysChem , vol.14 , pp. 2450-2461
    • Sun, H.1    Autschbach, J.2
  • 51
    • 84879337642 scopus 로고    scopus 로고
    • Using Optimally Tuned Range Separated Hybrid Functionals in Ground-State Calculations: Consequences and Caveats
    • Karolewski, A.; Kronik, L.; Kummel, S. Using Optimally Tuned Range Separated Hybrid Functionals in Ground-State Calculations: Consequences and Caveats. J. Chem. Phys. 2013, 138, -.
    • (2013) J. Chem. Phys. , vol.138
    • Karolewski, A.1    Kronik, L.2    Kummel, S.3
  • 52
    • 82555188423 scopus 로고    scopus 로고
    • Long-Range Corrected Hybrid Functionals for π-Conjugated Systems: Dependence of the Range-Separation Parameter on Conjugation Length
    • Korzdorfer, T.; Sears, J. S.; Sutton, C.; Bredas, J.-L. Long-Range Corrected Hybrid Functionals for π-Conjugated Systems: Dependence of the Range-Separation Parameter on Conjugation Length J. Chem. Phys. 2011, 135, 204107
    • (2011) J. Chem. Phys. , vol.135 , pp. 204107
    • Korzdorfer, T.1    Sears, J.S.2    Sutton, C.3    Bredas, J.-L.4
  • 55
    • 33745797873 scopus 로고    scopus 로고
    • Problems in the Comparison of Theoretical and Experimental Hyperpolarizabilities Revisited
    • Reis, H. Problems in the Comparison of Theoretical and Experimental Hyperpolarizabilities Revisited J. Chem. Phys. 2006, 125, 014506
    • (2006) J. Chem. Phys. , vol.125 , pp. 014506
    • Reis, H.1
  • 56
    • 84907172586 scopus 로고    scopus 로고
    • Optimizing Calculations of Electronic Excitations and Relative Hyperpolarizabilities of Electrooptic Chromophores
    • Johnson, L. E.; Dalton, L. R.; Robinson, B. H. Optimizing Calculations of Electronic Excitations and Relative Hyperpolarizabilities of Electrooptic Chromophores Acc. Chem. Res. 2014, 10.1021/ar5000727
    • (2014) Acc. Chem. Res.
    • Johnson, L.E.1    Dalton, L.R.2    Robinson, B.H.3
  • 58
    • 0035934184 scopus 로고    scopus 로고
    • Long-Range Correction Scheme for Generalized-Gradient-Approximation Exchange Functionals
    • Iikura, H.; T, T.; Yanai, T.; Hirao, K. Long-Range Correction Scheme for Generalized-Gradient-Approximation Exchange Functionals J. Chem. Phys. 2001, 115, 3540-3544
    • (2001) J. Chem. Phys. , vol.115 , pp. 3540-3544
    • Iikura, H.T.T.1    Yanai, T.2    Hirao, K.3
  • 59
    • 47849112363 scopus 로고    scopus 로고
    • Simultaneous Benchmarking of Ground- and Excited-State Properties with Long-Range-Corrected Density Functional Theory
    • Rohrdanz, M. A.; Herbert, J. M. Simultaneous Benchmarking of Ground- and Excited-State Properties with Long-Range-Corrected Density Functional Theory J. Chem. Phys. 2008, 129, 034107-034109
    • (2008) J. Chem. Phys. , vol.129 , pp. 034107-034109
    • Rohrdanz, M.A.1    Herbert, J.M.2
  • 60
    • 59949101798 scopus 로고    scopus 로고
    • A Long-Range-Corrected Density Functional That Performs Well for Both Ground-State Properties and Time-Dependent Density Functional Theory Excitation Energies, Including Charge-Transfer Excited States
    • Rohrdanz, M. A.; Martins, K. M.; Herbert, J. M. A Long-Range-Corrected Density Functional That Performs Well for Both Ground-State Properties and Time-Dependent Density Functional Theory Excitation Energies, Including Charge-Transfer Excited States J. Chem. Phys. 2009, 130, 054112-054118
    • (2009) J. Chem. Phys. , vol.130 , pp. 054112-054118
    • Rohrdanz, M.A.1    Martins, K.M.2    Herbert, J.M.3
  • 61
    • 23344450290 scopus 로고    scopus 로고
    • Nonlinear Optical Property Calculations by the Long-Range-Corrected Coupled-Perturbed Kohn-Sham Method
    • Kamiya, M.; Sekino, H.; Tsuneda, T.; Hirao, K. Nonlinear Optical Property Calculations by the Long-Range-Corrected Coupled-Perturbed Kohn-Sham Method J. Chem. Phys. 2005, 122, 234111
    • (2005) J. Chem. Phys. , vol.122 , pp. 234111
    • Kamiya, M.1    Sekino, H.2    Tsuneda, T.3    Hirao, K.4
  • 62
    • 41949121296 scopus 로고    scopus 로고
    • Localization and Delocalization Errors in Density Functional Theory and Implications for Band-Gap Prediction
    • Mori-Sanchez, P.; Cohen, A. J.; Yang, W. Localization and Delocalization Errors in Density Functional Theory and Implications for Band-Gap Prediction Phys. Rev. Lett. 2008, 100, 146401
    • (2008) Phys. Rev. Lett. , vol.100 , pp. 146401
    • Mori-Sanchez, P.1    Cohen, A.J.2    Yang, W.3
  • 64
    • 67749147218 scopus 로고    scopus 로고
    • Charge-Transfer Excitations and Time-Dependent Density Functional Theory: Problems and Some Proposed Solutions
    • Autschbach, J. Charge-Transfer Excitations and Time-Dependent Density Functional Theory: Problems and Some Proposed Solutions ChemPhysChem 2009, 10, 1757-1760
    • (2009) ChemPhysChem , vol.10 , pp. 1757-1760
    • Autschbach, J.1
  • 65
    • 80052075541 scopus 로고    scopus 로고
    • Communication: Configuration Interaction Singles Has a Large Systematic Bias against Charge-Transfer States
    • Subotnik, J. E. Communication: Configuration Interaction Singles Has a Large Systematic Bias against Charge-Transfer States J. Chem. Phys. 2011, 135, 071104-071104
    • (2011) J. Chem. Phys. , vol.135 , pp. 071104-071104
    • Subotnik, J.E.1


* 이 정보는 Elsevier사의 SCOPUS DB에서 KISTI가 분석하여 추출한 것입니다.