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Volumn 54, Issue 23, 1996, Pages 16464-16469

Optimal basis sets for detailed Brillouin-zone integrations

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EID: 0001198276     PISSN: 10980121     EISSN: 1550235X     Source Type: Journal    
DOI: 10.1103/PhysRevB.54.16464     Document Type: Article
Times cited : (91)

References (36)
  • 5
    • 33744691386 scopus 로고
    • I used the Ceperley-Alder results for the correlation energy, as given by the parametrization by Perdew and Zunger: D. M. Ceperley and B. J. Alder, Phys. Rev. Lett. 45, 566 (1980).
    • (1980) Phys. Rev. Lett. , vol.45 , pp. 566
    • Ceperley, D.1    Alder, B.2
  • 19
  • 27
    • 0000487379 scopus 로고
    • I included spin-orbit effects according to L. Kleinman, Phys. Rev. B 21, 2630 (1980).
    • (1980) Phys. Rev. B , vol.21 , pp. 2630
    • Kleinman, L.1
  • 28
    • 24544460330 scopus 로고
    • Otherwise, I generated pseudopotentials of Hamann-Schlüter-Chiang type, using Vanderbilt cutoff functions, separable, with three projector energies per channel, rigorous transferability testing, and core-valence exchange and correlation effects treated in the core-polarization-potential framework: D. R. Hamann, M. Schlüter and C. Chiang, Phys. Rev. Lett. 43, 1494 (1989).
    • (1989) Phys. Rev. Lett. , vol.43 , pp. 1494
    • Hamann, D.1    Schlüter, M.2    Chiang, C.3
  • 33
    • 11744288931 scopus 로고
    • for LiF, I used results in Ref. 15; for (Formula presented), I used results in Ref. 13
    • for h-BN, I used results from X. Blase, A. Rubio, S. G. Louie and M. L. Cohen, Phys. Rev. B 51, 6868 (1995); for LiF, I used results in Ref. 15; for (Formula presented), I used results in Ref. 13.
    • (1995) Phys. Rev. B , vol.51 , pp. 6868
    • Blase, X.1    Rubio, A.2    Louie, S.3    Cohen, M.4
  • 34
    • 33645885675 scopus 로고
    • I used the preconditioned, conjugate-gradient approach, using the diagonal preconditioner found in M. P. Teter, M. C. Payne and D. C. Allan, Phys. Rev. B 40, 12t255 (1989), for one-electron Hamiltonian diagonalization only.
    • (1989) Phys. Rev. B , vol.40 , pp. 12255
    • Teter, M.1    Payne, M.2    Allan, D.3


* 이 정보는 Elsevier사의 SCOPUS DB에서 KISTI가 분석하여 추출한 것입니다.