메뉴 건너뛰기




Volumn 74, Issue 3, 2006, Pages

Modified linear response for time-dependent density-functional theory: Application to Rydberg and charge-transfer excitations

Author keywords

[No Author keywords available]

Indexed keywords

APPROXIMATION THEORY; CHARGE TRANSFER; ELECTRON MOBILITY; HOLE MOBILITY;

EID: 33749169856     PISSN: 10502947     EISSN: 10941622     Source Type: Journal    
DOI: 10.1103/PhysRevA.74.032508     Document Type: Article
Times cited : (39)

References (35)
  • 1
    • 0033235339 scopus 로고    scopus 로고
    • RMPHAT 0034-6861 10.1103/RevModPhys.71.1253
    • W. Kohn, Rev. Mod. Phys. RMPHAT 0034-6861 10.1103/RevModPhys.71.1253 71, 1253 (1999).
    • (1999) Rev. Mod. Phys. , vol.71 , pp. 1253
    • Kohn, W.1
  • 2
    • 0012597289 scopus 로고
    • PRLTAO 0031-9007 10.1103/PhysRevLett.52.997
    • E. Runge and E. K. U. Gross, Phys. Rev. Lett. PRLTAO 0031-9007 10.1103/PhysRevLett.52.997 52, 997 (1984).
    • (1984) Phys. Rev. Lett. , vol.52 , pp. 997
    • Runge, E.1    Gross, E.K.U.2
  • 8
    • 0001090489 scopus 로고    scopus 로고
    • PRLTAO 0031-9007 10.1103/PhysRevLett.82.4416
    • X. Gonze and M. Scheffler, Phys. Rev. Lett. PRLTAO 0031-9007 10.1103/PhysRevLett.82.4416 82, 4416 (1999).
    • (1999) Phys. Rev. Lett. , vol.82 , pp. 4416
    • Gonze, X.1    Scheffler, M.2
  • 9
    • 4243669339 scopus 로고
    • PLRAAN 1050-2947 10.1103/PhysRevA.49.2421
    • R. van Leeuwen and E. J. Baerends, Phys. Rev. A PLRAAN 1050-2947 10.1103/PhysRevA.49.2421 49, 2421 (1994).
    • (1994) Phys. Rev. A , vol.49 , pp. 2421
    • Van Leeuwen, R.1    Baerends, E.J.2
  • 10
    • 14844343939 scopus 로고    scopus 로고
    • PLRAAN 1050-2947 10.1103/PhysRevA.69.052508
    • I. Vasiliev and R. M. Martin, Phys. Rev. A PLRAAN 1050-2947 10.1103/PhysRevA.69.052508 69, 052508 (2004).
    • (2004) Phys. Rev. A , vol.69 , pp. 052508
    • Vasiliev, I.1    Martin, R.M.2
  • 11
    • 3242660081 scopus 로고    scopus 로고
    • JCPSA6 0021-9606 10.1063/1.1759320
    • O. Gritsenko and E. J. Baerends, J. Chem. Phys. JCPSA6 0021-9606 10.1063/1.1759320 121, 655 (2004);
    • (2004) J. Chem. Phys. , vol.121 , pp. 655
    • Gritsenko, O.1    Baerends, E.J.2
  • 12
    • 0000905794 scopus 로고    scopus 로고
    • JCPSA6 0021-9606 10.1063/1.477711
    • D. J. Tozer and N. C. Handy, J. Chem. Phys. JCPSA6 0021-9606 10.1063/1.477711 109, 10180 (1998);
    • (1998) J. Chem. Phys. , vol.109 , pp. 10180
    • Tozer, D.J.1    Handy, N.C.2
  • 13
    • 0034318383 scopus 로고    scopus 로고
    • JCPSA6 0021-9606 10.1063/1.1319649
    • M. E. Casida and D. R. Salahub, J. Chem. Phys. JCPSA6 0021-9606 10.1063/1.1319649 113, 8918 (2000).
    • (2000) J. Chem. Phys. , vol.113 , pp. 8918
    • Casida, M.E.1    Salahub, D.R.2
  • 15
    • 0037438953 scopus 로고    scopus 로고
    • IJQCB2. 0020-7608. 10.1002/qua.10425
    • F. D. Sala and A. GÃrling, Int. J. Quantum Chem. IJQCB2 0020-7608 10.1002/qua.10425 91, 131 (2003).
    • (2003) Int. J. Quantum Chem. , vol.91 , pp. 131
    • Sala, F.D.1    Gãrling, A.2
  • 17
    • 28844469587 scopus 로고    scopus 로고
    • PRLTAO 0031-9007 10.1103/PhysRevLett.95.163006
    • A. Wasserman and K. Burke, Phys. Rev. Lett. PRLTAO 0031-9007 10.1103/PhysRevLett.95.163006 95, 163006 (2005).
    • (2005) Phys. Rev. Lett. , vol.95 , pp. 163006
    • Wasserman, A.1    Burke, K.2
  • 18
    • 0034319444 scopus 로고    scopus 로고
    • JCPSA6 0021-9606 10.1063/1.1313558
    • M. E. Casida, J. Chem. Phys. JCPSA6 0021-9606 10.1063/1.1313558 113, 7062 (2000).
    • (2000) J. Chem. Phys. , vol.113 , pp. 7062
    • Casida, M.E.1
  • 20
    • 1642335199 scopus 로고    scopus 로고
    • JACSAT. 0002-7863. 10.1021/ja039556n
    • An illustrative example is the charge-transfer excitations in which the overlap of κ (r) and j (r) is zero. Since Kv and pk | fxcLDA | pj both become zero, we can conclude that ΩALDA ≈ ω. In comparison, our occupation number averaging scheme gives Ω ≈ ω v f LDA Jv. It incorprates the shift by self-interaction energy and the electron-hole Coulomb attraction. Consistent behavior is observed when xc functionals containing derivative discontinuities are used, which yield a nonzero correction because of singularities in fxc [A. Dreuw and M. Head-Gordon, J. Am. Chem. Soc. JACSAT 0002-7863 10.1021/ja039556n 126, 4007 (2004)]. Meanwhile, the δSCF method gives the same expression as Ω ALDA in such cases, so it would also give results in good accuracy. For usual conditions (e.g., partial overlap or K is nontrivial), our scheme is more rigorous and would give a better performance.
    • (2004) J. Am. Chem. Soc. , vol.126 , pp. 4007
    • Dreuw, A.1    Head-Gordon, M.2
  • 22
    • 0001456831 scopus 로고    scopus 로고
    • PRBMDO 0163-1829 10.1103/PhysRevB.54.4484
    • K. Yabana and G. F. Bertsch, Phys. Rev. B PRBMDO 0163-1829 10.1103/PhysRevB.54.4484 54, 4484 (1996).
    • (1996) Phys. Rev. B , vol.54 , pp. 4484
    • Yabana, K.1    Bertsch, G.F.2
  • 23
    • 0001177957 scopus 로고    scopus 로고
    • PLRAAN 1050-2947 10.1103/PhysRevA.60.3809
    • K. Yabana and G. F. Bertsch, Phys. Rev. A PLRAAN 1050-2947 10.1103/PhysRevA.60.3809 60, 3809 (1999).
    • (1999) Phys. Rev. A , vol.60 , pp. 3809
    • Yabana, K.1    Bertsch, G.F.2
  • 25
    • 0000707347 scopus 로고    scopus 로고
    • PRBMDO 0163-1829 10.1103/PhysRevB.59.2579
    • O. Sugino and Y. Miyamoto, Phys. Rev. B PRBMDO 0163-1829 10.1103/PhysRevB.59.2579 59, 2579 (1999);
    • (1999) Phys. Rev. B , vol.59 , pp. 2579
    • Sugino, O.1    Miyamoto, Y.2
  • 26
    • 0037104188 scopus 로고    scopus 로고
    • PRBMDO 0163-1829 10.1103/PhysRevB.66.089901
    • O. Sugino and Y. Miyamoto, Phys. Rev. B PRBMDO 0163-1829 10.1103/PhysRevB.66.089901 66, 089901 (E) (2002).
    • (2002) Phys. Rev. B , vol.66 , pp. 089901
    • Sugino, O.1    Miyamoto, Y.2
  • 27
    • 33645426115 scopus 로고
    • PRBMDO 0163-1829 10.1103/PhysRevB.43.1993
    • N. Troullier and J. L. Martins, Phys. Rev. B PRBMDO 0163-1829 10.1103/PhysRevB.43.1993 43, 1993 (1991).
    • (1991) Phys. Rev. B , vol.43 , pp. 1993
    • Troullier, N.1    Martins, J.L.2
  • 28
    • 26144450583 scopus 로고
    • PRBMDO 0163-1829 10.1103/PhysRevB.23.5048
    • J. P. Perdew and A. Zunger, Phys. Rev. B PRBMDO 0163-1829 10.1103/PhysRevB.23.5048 23, 5048 (1981).
    • (1981) Phys. Rev. B , vol.23 , pp. 5048
    • Perdew, J.P.1    Zunger, A.2
  • 29
    • 0000052175 scopus 로고
    • JCPSA6 0021-9606 10.1063/1.457824
    • S. B. Ben-Shlomo and U. Kaldor, J. Chem. Phys. JCPSA6 0021-9606 10.1063/1.457824 92, 3680 (1990).
    • (1990) J. Chem. Phys. , vol.92 , pp. 3680
    • Ben-Shlomo, S.B.1    Kaldor, U.2
  • 30
    • 84981625145 scopus 로고
    • IJQCB2 0020-7608 10.1002/qua.560550310
    • A. Lisini and P. Decleva, Int. J. Quantum Chem. IJQCB2 0020-7608 10.1002/qua.560550310 55, 281 (1995).
    • (1995) Int. J. Quantum Chem. , vol.55 , pp. 281
    • Lisini, A.1    Decleva, P.2
  • 33
    • 0004713681 scopus 로고
    • JPCHAX 0022-3654 10.1021/j100074a011
    • G. F. Adams and C. F. Chabalowski, J. Phys. Chem. JPCHAX 0022-3654 10.1021/j100074a011 98, 5878 (1994).
    • (1994) J. Phys. Chem. , vol.98 , pp. 5878
    • Adams, G.F.1    Chabalowski, C.F.2
  • 34
  • 35
    • 20344375326 scopus 로고    scopus 로고
    • MOPHAM 0026-8976
    • D. P. Chong, Mol. Phys. MOPHAM 0026-8976 103, 749 (2005).
    • (2005) Mol. Phys. , vol.103 , pp. 749
    • Chong, D.P.1


* 이 정보는 Elsevier사의 SCOPUS DB에서 KISTI가 분석하여 추출한 것입니다.