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Volumn 82, Issue 20, 2010, Pages

Test of long-range exchange-correlation kernels of time-dependent density functional theory at surfaces: Application to Si(111)2×1

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EID: 78649745994     PISSN: 10980121     EISSN: 1550235X     Source Type: Journal    
DOI: 10.1103/PhysRevB.82.205319     Document Type: Article
Times cited : (15)

References (52)
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    • Onida, G.1    Reining, L.2    Rubio, A.3
  • 2
    • 4243810484 scopus 로고    scopus 로고
    • 10.1103/PhysRevB.62.4927, and references therein.
    • M. Rohlfing and S. G. Louie, Phys. Rev. B 62, 4927 (2000) 10.1103/PhysRevB.62.4927
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    • Rohlfing, M.1    Louie, S.G.2
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  • 21
    • 78649730538 scopus 로고    scopus 로고
    • The approach proposed by Sottile (Ref.), uses as zero-order response function the KS one and includes in Eq. an additional contribution: f xc QP. This term is first order in the self-energy, and it should account for the QP corrections to the Kohn-Sham energy levels. In Ref. it is argued that this contribution is not stable, hence self-energy corrections are usually embodied in the zeroth-order GW response function.
    • The approach proposed by Sottile (Ref.), uses as zero-order response function the KS one and includes in Eq. an additional contribution: f xc Q P. This term is first order in the self-energy, and it should account for the QP corrections to the Kohn-Sham energy levels. In Ref. it is argued that this contribution is not stable, hence self-energy corrections are usually embodied in the zeroth-order GW response function.
  • 22
    • 25044480935 scopus 로고
    • 10.1103/PhysRevLett.49.223
    • K. C. Pandey, Phys. Rev. Lett. 49, 223 (1982). 10.1103/PhysRevLett.49.223
    • (1982) Phys. Rev. Lett. , vol.49 , pp. 223
    • Pandey, K.C.1
  • 34
    • 78649724320 scopus 로고    scopus 로고
    • We have carried out a DFT-LDA calculation to optimize the geometry, by using a 12 layers slab plus six layers of vacuum, and 20 Ry cutoff in the kinetic energy. Test calculations performed at 30 Ry have shown negligible differences. The ground-state calculations have been carried on by using ABINIT and FHI98MD (Refs.). Both codes have yielded a buckling of 0.53 Å for the first-layer silicon atomic chains. As a second step, we performed a quasiparticle calculation correcting the DFT eigenvalues within the perturbative GW scheme (Refs.).
    • We have carried out a DFT-LDA calculation to optimize the geometry, by using a 12 layers slab plus six layers of vacuum, and 20 Ry cutoff in the kinetic energy. Test calculations performed at 30 Ry have shown negligible differences. The ground-state calculations have been carried on by using ABINIT and FHI98MD (Refs.). Both codes have yielded a buckling of 0.53 Å for the first-layer silicon atomic chains. As a second step, we performed a quasiparticle calculation correcting the DFT eigenvalues within the perturbative GW scheme (Refs.).
  • 40
    • 78649727275 scopus 로고    scopus 로고
    • (unpublished).
    • G. Bussetti (unpublished).
    • Bussetti, G.1
  • 41
    • 78649725152 scopus 로고    scopus 로고
    • We have calculated the optical spectra by using the YAMBO package (Ref.) by solving the BS and the TDDFT equations. We used 128 k points in the BZ, 3999 plane waves. The screening has been calculated using 45 q points in the IBZ and 503 G vectors. TDLDA and TDDFT calculations with the RORO kernel have been performed using the code DP
    • We have calculated the optical spectra by using the YAMBO package (Ref.) by solving the BS and the TDDFT equations. We used 128 k points in the BZ, 3999 plane waves. The screening has been calculated using 45 q points in the IBZ and 503 G vectors. TDLDA and TDDFT calculations with the RORO kernel have been performed using the code DP, http://www.dp-code.org, 48 filled states and 40 empty states have been included. 531 plane waves (107 in the exchange term) have been used.
  • 49
    • 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


* 이 정보는 Elsevier사의 SCOPUS DB에서 KISTI가 분석하여 추출한 것입니다.