메뉴 건너뛰기




Volumn 139, Issue 19, 2013, Pages

Many-body Green's function GW and Bethe-Salpeter study of the optical excitations in a paradigmatic model dipeptide

Author keywords

[No Author keywords available]

Indexed keywords

CHARGE TRANSFER STATE; CHARGE-TRANSFER EXCITATIONS; GW CALCULATIONS; MEAN ABSOLUTE ERROR; PARADIGMATIC MODELS; QUASIPARTICLE ENERGY; REFERENCE DATA; SINGLE-PARTICLE;

EID: 84903362665     PISSN: 00219606     EISSN: None     Source Type: Journal    
DOI: 10.1063/1.4830236     Document Type: Article
Times cited : (66)

References (108)
  • 3
    • 84863229720 scopus 로고    scopus 로고
    • 10.1038/nphoton.2012.11
    • G. Li, R. Zhu, and Y. Yang, Nat. Photonics 6, 153 (2012). 10.1038/nphoton.2012.11
    • (2012) Nat. Photonics , vol.6 , pp. 153
    • Li, G.1    Zhu, R.2    Yang, Y.3
  • 7
    • 85027324952 scopus 로고    scopus 로고
    • edited by J. Leszczynski (Springer Verlag, Berlin/Heidelberg).
    • Handbook of Computational Chemistry, edited by, J. Leszczynski, (Springer Verlag, Berlin/Heidelberg, 2012).
    • (2012) Handbook of Computational Chemistry
  • 9
  • 10
  • 12
    • 70349748795 scopus 로고    scopus 로고
    • 10.1016/j.theochem.2009.08.018
    • M. E. Casida, J. Mol. Struct.: THEOCHEM 914, 3 (2009). 10.1016/j.theochem.2009.08.018
    • (2009) J. Mol. Struct.: THEOCHEM , vol.914 , pp. 3
    • Casida, M.E.1
  • 15
    • 0942279182 scopus 로고    scopus 로고
    • 10.1063/1.1633756
    • D. J. Tozer, J. Chem. Phys. 119, 12697 (2003). 10.1063/1.1633756
    • (2003) J. Chem. Phys. , vol.119 , pp. 12697
    • Tozer, D.J.1
  • 23
    • 18044392571 scopus 로고    scopus 로고
    • 10.1103/PhysRevLett.94.043002
    • R. Baer and D. Neuhauser, Phys. Rev. Lett. 94, 043002 (2005). 10.1103/PhysRevLett.94.043002
    • (2005) Phys. Rev. Lett. , vol.94 , pp. 043002
    • Baer, R.1    Neuhauser, D.2
  • 26
    • 84884512165 scopus 로고    scopus 로고
    • For the determination of the range-separation parameter in the case of bulk organic systems, see e.g., 10.1103/PhysRevB.88.081204
    • For the determination of the range-separation parameter in the case of bulk organic systems, see e.g. S. Refaely-Abramson, S. Sharifzadeh, M. Jain, R. Baer and J. Neaton, Phys. Rev. B 88, 081204 (2013). 10.1103/PhysRevB.88.081204
    • (2013) Phys. Rev. B , vol.88 , pp. 081204
    • Refaely-Abramson, S.1    Sharifzadeh, S.2    Jain, M.3    Baer, R.4    Neaton, J.5
  • 28
    • 36149016819 scopus 로고
    • 10.1103/PhysRev.139.A796
    • L. Hedin, Phys. Rev. 139, A796 (1965). 10.1103/PhysRev.139.A796
    • (1965) Phys. Rev. , vol.139 , pp. 796
    • Hedin, L.1
  • 35
    • 36049053908 scopus 로고
    • 10.1103/PhysRev.144.708
    • L. J. Sham and T. M. Rice, Phys. Rev. 144, 708 (1966). 10.1103/PhysRev.144.708
    • (1966) Phys. Rev. , vol.144 , pp. 708
    • Sham, L.J.1    Rice, T.M.2
  • 36
    • 14244267218 scopus 로고
    • 10.1103/PhysRevLett.43.387
    • W. Hanke and L. J. Sham, Phys. Rev. Lett. 43, 387 (1979). 10.1103/PhysRevLett.43.387
    • (1979) Phys. Rev. Lett. , vol.43 , pp. 387
    • Hanke, W.1    Sham, L.J.2
  • 37
    • 4243988751 scopus 로고
    • 10.1103/PhysRevLett.49.1519
    • G. Strinati, Phys. Rev. Lett. 49, 1519 (1982). 10.1103/PhysRevLett.49. 1519
    • (1982) Phys. Rev. Lett. , vol.49 , pp. 1519
    • Strinati, G.1
  • 39
  • 44
    • 74549187742 scopus 로고    scopus 로고
    • Challenges and Advances in Computational Chemistry and Physics Vol., edited by P. Cársky, J. Paldus, and J. Pittner (Springer Verlag, Berlin/Heidelberg).
    • Recent Progress in Coupled Cluster Methods, Challenges and Advances in Computational Chemistry and Physics Vol. 11, edited by, P. Cársky, J. Paldus, and, J. Pittner, (Springer Verlag, Berlin/Heidelberg, 2010).
    • (2010) Recent Progress in Coupled Cluster Methods , vol.11
  • 60
    • 84862877841 scopus 로고    scopus 로고
    • 10.1063/1.4705360
    • P. Umari and S. Fabris, J. Chem. Phys. 136, 174310 (2012). 10.1063/1.4705360
    • (2012) J. Chem. Phys. , vol.136 , pp. 174310
    • Umari, P.1    Fabris, S.2
  • 62
    • 84864627603 scopus 로고    scopus 로고
    • 10.1103/PhysRevB.86.041110
    • T. Körzdörfer and N. Marom, Phys. Rev. B 86, 041110 (2012). 10.1103/PhysRevB.86.041110
    • (2012) Phys. Rev. B , vol.86 , pp. 041110
    • Körzdörfer, T.1    Marom, N.2
  • 73
  • 75
    • 26144450583 scopus 로고
    • 10.1103/PhysRevB.23.5048
    • J. P. Perdew and A. Zunger, Phys. Rev. B 23, 5048 (1981). 10.1103/PhysRevB.23.5048
    • (1981) Phys. Rev. B , vol.23 , pp. 5048
    • Perdew, J.P.1    Zunger, A.2
  • 77
    • 33746614482 scopus 로고
    • 10.1063/1.456153
    • T. H. Dunning, J. Chem. Phys. 90, 1007 (1989). 10.1063/1.456153
    • (1989) J. Chem. Phys. , vol.90 , pp. 1007
    • Dunning, T.H.1
  • 84
  • 85
  • 87
    • 84903367377 scopus 로고    scopus 로고
    • We carefully tested the influence of the number of involved conduction bands on the resulting excitation energies and oscillator strengths. Between 120 and 160 conduction bands, the excitation energies varied by less than 10 meV.
    • We carefully tested the influence of the number of involved conduction bands on the resulting excitation energies and oscillator strengths. Between 120 and 160 conduction bands, the excitation energies varied by less than 10 meV.
  • 88
    • 70349568754 scopus 로고    scopus 로고
    • 10.1088/0953-8984/21/39/395502
    • P. Giannozzi, J. Phys. Condens. Matter 21, 395502 (2009). 10.1088/0953-8984/21/39/395502
    • (2009) J. Phys. Condens. Matter , vol.21 , pp. 395502
    • Giannozzi, P.1
  • 92
    • 84903367378 scopus 로고    scopus 로고
    • The structure we studied compares to structure 1a of Ref., where results for different rotational structures of the dipeptide are presented.
    • The structure we studied compares to structure 1a of Ref., where results for different rotational structures of the dipeptide are presented.
  • 93
    • 34250817103 scopus 로고
    • 10.1063/1.464304
    • A. D. Becke, J. Chem. Phys. 98, 1372 (1993). 10.1063/1.464304
    • (1993) J. Chem. Phys. , vol.98 , pp. 1372
    • Becke, A.D.1
  • 94
    • 84903367369 scopus 로고    scopus 로고
    • GAUSSIAN 09, Revision A.1, Gaussian Inc. Wallingford, CT.
    • M. J. Frisch, G. W. Trucks, H. B. Schlegel, GAUSSIAN 09, Revision A.1, Gaussian Inc. Wallingford, CT, 2009.
    • (2009)
    • Frisch, M.J.1    Trucks, G.W.2    Schlegel, H.B.3
  • 95
    • 80052421522 scopus 로고    scopus 로고
    • 10.1103/PhysRevB.84.075103
    • X. Qian, P. Umari, and N. Marzari, Phys. Rev. B 84, 075103 (2011). 10.1103/PhysRevB.84.075103
    • (2011) Phys. Rev. B , vol.84 , pp. 075103
    • Qian, X.1    Umari, P.2    Marzari, N.3
  • 96
    • 84903367370 scopus 로고    scopus 로고
    • The HOMO-LUMO gaused to start the BSE calculations in Ref. was opened to enforce the agreement between the TDLDA and BSE excitation energies for the local W1 transition. Due to the iterative methodology used in this previous work, the CTa transition with vanishing oscillator strength could not be obtained at the BSE level beyond the TDA.
    • The HOMO-LUMO gap used to start the BSE calculations in Ref. was opened to enforce the agreement between the TDLDA and BSE excitation energies for the local W1 transition. Due to the iterative methodology used in this previous work, the CTa transition with vanishing oscillator strength could not be obtained at the BSE level beyond the TDA.
  • 97
    • 84903367371 scopus 로고    scopus 로고
    • The use of the Tamm-Dancoff approximation at the GW/BSE level leads to increased excitation energies and a deteriorated spectrum as compared to CASPT2. In agreement with the 0.15 eV blue shift reported by Rocca et al., the largest TDA induced shift concerns the CTb excitation energy, which is blue-shifted by 0.17 eV in our calculations. The TDA further induces a small blue-shift of 0.03 eV for the W1 and W2 transitions, in perfect agreement with Ref.. The CTa charge-transfer state is marginally affected by a 0.01 eV blue-shift.
    • The use of the Tamm-Dancoff approximation at the GW/BSE level leads to increased excitation energies and a deteriorated spectrum as compared to CASPT2. In agreement with the 0.15 eV blue shift reported by Rocca et al., the largest TDA induced shift concerns the CTb excitation energy, which is blue-shifted by 0.17 eV in our calculations. The TDA further induces a small blue-shift of 0.03 eV for the W1 and W2 transitions, in perfect agreement with Ref.. The CTa charge-transfer state is marginally affected by a 0.01 eV blue-shift.
  • 99
    • 34347372420 scopus 로고    scopus 로고
    • 10.1103/PhysRevB.75.235102
    • M. Shishkin and G. Kresse, Phys. Rev. B 75, 235102 (2007). 10.1103/PhysRevB.75.235102
    • (2007) Phys. Rev. B , vol.75 , pp. 235102
    • Shishkin, M.1    Kresse, G.2
  • 101
    • 82755179967 scopus 로고    scopus 로고
    • 10.1103/PhysRevB.84.205415
    • S.-H. Ke, Phys. Rev. B 84, 205415 (2011). 10.1103/PhysRevB.84.205415
    • (2011) Phys. Rev. B , vol.84 , pp. 205415
    • Ke, S.-H.1
  • 102
    • 84861714475 scopus 로고    scopus 로고
    • 10.1063/1.4718428
    • F. Bruneval, J. Chem. Phys. 136, 194107 (2012). 10.1063/1.4718428
    • (2012) J. Chem. Phys. , vol.136 , pp. 194107
    • Bruneval, F.1
  • 107
    • 84903367372 scopus 로고    scopus 로고
    • The COHSEX, GW@LDA and GW@COHSEX LUMO energies are found to be 2.32 eV, 2.42 eV, and 2.47 eV, respectively. This can be compared to the DFT-LDA starting Kohn-Sham value (-1.17 eV) and to the all-electron DFT-B3LYP 6-311G(d,p) ΔSCF value (2.13 eV) obtained with the Gaussian09 code.
    • The COHSEX, GW@LDA and GW@COHSEX LUMO energies are found to be 2.32 eV, 2.42 eV, and 2.47 eV, respectively. This can be compared to the DFT-LDA starting Kohn-Sham value (-1.17 eV) and to the all-electron DFT-B3LYP 6-311G(d,p) ΔSCF value (2.13 eV) obtained with the Gaussian09 code.


* 이 정보는 Elsevier사의 SCOPUS DB에서 KISTI가 분석하여 추출한 것입니다.