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Volumn 93, Issue 11, 2004, Pages

Structural relaxations in electronically excited poly(para-phenylene)

Author keywords

[No Author keywords available]

Indexed keywords

CHEMICAL BONDS; ELECTRONIC EQUIPMENT; LIGHT EMITTING DIODES; MOLECULAR STRUCTURE; PERTURBATION TECHNIQUES; POLYMERS; PROBLEM SOLVING; SOLVENTS;

EID: 19644380349     PISSN: 00319007     EISSN: None     Source Type: Journal    
DOI: 10.1103/PhysRevLett.93.116401     Document Type: Article
Times cited : (50)

References (21)
  • 5
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    • We used the local density approximation (LDA) for the exchange-correlation energy. The calculations were performed using SIESTA with a DZP basis, see J. M. Soler, E. Artacho, J. D. Gale, A. Garcia, J. Junquera, P. Ordejon, and D. Sanchez-Portal, J. Phys.: Condens. Matter 14, 2745 (2002); P. Ordejon, E. Artacho, and J. M. Soler, Phys. Rev. B 53, 10441 (1996); PARATEC (PARAllel Total Energy Code) by B. Pfrommer, D. Raczkowski, A. Canning, and S. G. Louie at the Lawrence Berkeley National Laboratory (with contributions from F. Mauri, M. Côté, Y. Yoon, C. Pickard, and P. Haynes). For more information, see www.nersc.gov/projects/paratec.
    • (2002) J. Phys.: Condens. Matter , vol.14 , pp. 2745
    • Soler, J.M.1    Artacho, E.2    Gale, J.D.3    Garcia, A.4    Junquera, J.5    Ordejon, P.6    Sanchez-Portal, D.7
  • 6
    • 0000730460 scopus 로고    scopus 로고
    • We used the local density approximation (LDA) for the exchange-correlation energy. The calculations were performed using SIESTA with a DZP basis, see J. M. Soler, E. Artacho, J. D. Gale, A. Garcia, J. Junquera, P. Ordejon, and D. Sanchez-Portal, J. Phys.: Condens. Matter 14, 2745 (2002); P. Ordejon, E. Artacho, and J. M. Soler, Phys. Rev. B 53, 10441 (1996); PARATEC (PARAllel Total Energy Code) by B. Pfrommer, D. Raczkowski, A. Canning, and S. G. Louie at the Lawrence Berkeley National Laboratory (with contributions from F. Mauri, M. Côté, Y. Yoon, C. Pickard, and P. Haynes). For more information, see www.nersc.gov/projects/paratec.
    • (1996) Phys. Rev. B , vol.53 , pp. 10441
    • Ordejon, P.1    Artacho, E.2    Soler, J.M.3
  • 7
    • 0037171091 scopus 로고    scopus 로고
    • PARATEC (PARAllel Total Energy Code) by B. Pfrommer, D. Raczkowski, A. Canning, and S. G. Louie at the Lawrence Berkeley National Laboratory (with contributions from F. Mauri, M. Côté, Y. Yoon, C. Pickard, and P. Haynes)
    • We used the local density approximation (LDA) for the exchange-correlation energy. The calculations were performed using SIESTA with a DZP basis, see J. M. Soler, E. Artacho, J. D. Gale, A. Garcia, J. Junquera, P. Ordejon, and D. Sanchez-Portal, J. Phys.: Condens. Matter 14, 2745 (2002); P. Ordejon, E. Artacho, and J. M. Soler, Phys. Rev. B 53, 10441 (1996); PARATEC (PARAllel Total Energy Code) by B. Pfrommer, D. Raczkowski, A. Canning, and S. G. Louie at the Lawrence Berkeley National Laboratory (with contributions from F. Mauri, M. Côté, Y. Yoon, C. Pickard, and P. Haynes). For more information, see www.nersc.gov/projects/paratec.
  • 10
    • 7244242414 scopus 로고    scopus 로고
    • note
    • The Stokes shift can also be calculated as the difference between the constrained-DFT total energy for the excited-state and the DFT energy for the ground state, but this gives an almost identical result
  • 15
    • 0001306427 scopus 로고    scopus 로고
    • J.-W. van der Horst et al., Phys. Rev. Lett. 83, 4413 (1999); Phys. Rev. B 61, 15817 (2000); Phys. Rev. B 66, 035206 (2002).
    • (1999) Phys. Rev. Lett. , vol.83 , pp. 4413
    • Van Der Horst, J.-W.1
  • 16
    • 0001325507 scopus 로고    scopus 로고
    • J.-W. van der Horst et al., Phys. Rev. Lett. 83, 4413 (1999); Phys. Rev. B 61, 15817 (2000); Phys. Rev. B 66, 035206 (2002).
    • (2000) Phys. Rev. B , vol.61 , pp. 15817
  • 17
    • 0037101221 scopus 로고    scopus 로고
    • J.-W. van der Horst et al., Phys. Rev. Lett. 83, 4413 (1999); Phys. Rev. B 61, 15817 (2000); Phys. Rev. B 66, 035206 (2002).
    • (2002) Phys. Rev. B , vol.66 , pp. 035206
  • 18
    • 7244224954 scopus 로고    scopus 로고
    • note
    • The technical details of our GW-BSE calculations are similar to those of Refs. [10,12] except for the screening of the electron-electron interaction. Refs. [10,12] considered a single-chain but included additional screening to model the effect of the other chains in a solid, while in the present single-chain calculations no additional screening was added.
  • 19
    • 7244226353 scopus 로고    scopus 로고
    • note
    • These results also imply that the structural relaxations and Stokes shifts in the lowest singlet and triplet states of PPP should be very similar.


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