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Volumn 68, Issue 24, 1992, Pages 3603-3606

Dielectric tensor, effective charges, and phonons in -quartz by variational density-functional perturbation theory

Author keywords

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Indexed keywords


EID: 0001677027     PISSN: 00319007     EISSN: None     Source Type: Journal    
DOI: 10.1103/PhysRevLett.68.3603     Document Type: Article
Times cited : (375)

References (51)
  • 33
    • 84927409791 scopus 로고    scopus 로고
    • The existence of a similar property in the perturbation theory of noninteracting systems was known, as well as its generalization in the framework of the Hartree-Fock method.
  • 35
    • 84927409790 scopus 로고    scopus 로고
    • Note that in case of mixed perturbations, the generalization of Eq. (1) is stationary. If we still used a traditional diagonalization procedure along the lines explored by BGT (no conjugate gradient algorithm), the variational (or stationary) property alone would already allow one to get the same accuracy on linear-response coefficients by using much less converged first-order wave functions. The convergence would also be easier to monitor, because our variational expression, if used with approximate first-order wave functions, is always an upper limit of the value obtained with the exact first-order wave functions.
  • 38
    • 84927409787 scopus 로고    scopus 로고
    • (unpublished). In this parametrization d Vxc/ d rho exists at all densities.
    • Teter, M.P.1
  • 45
    • 84927409786 scopus 로고    scopus 로고
    • Preliminary results at the M ( 0 , 1/2 , 0 ) point exhibit similar agreement with experiment.
  • 47
    • 84927409785 scopus 로고    scopus 로고
    • The lowest A1 mode converges more slowly in Brillouin zone integration: error of 2.5% for one special k vec point.
  • 50
    • 84927409736 scopus 로고    scopus 로고
    • The LO-TO splitting of the lowest E mode converges more slowly, fluctuating between 0.10 and 0.16 from one to six special k vec points in the Brillouin zone integration.


* 이 정보는 Elsevier사의 SCOPUS DB에서 KISTI가 분석하여 추출한 것입니다.