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Volumn 243, Issue 5, 2006, Pages 1063-1079

PARSEC - The pseudopotential algorithm for real-space electronic structure calculations: Recent advances and novel applications to nano-structures

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EID: 33646134373     PISSN: 03701972     EISSN: 15213951     Source Type: Journal    
DOI: 10.1002/pssb.200541463     Document Type: Conference Paper
Times cited : (276)

References (80)
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    • 0002171381 scopus 로고
    • edited by A. Iserles (Cambridge, Cambridge University Press)
    • B. Fornberg and D. M. Sloan, in: Acta Numerica 94, edited by A. Iserles (Cambridge, Cambridge University Press, 1994).
    • (1994) Acta Numerica 94
    • Fornberg, B.1    Sloan, D.M.2
  • 32
    • 33646131462 scopus 로고    scopus 로고
    • note
    • 3 but greater than N, and so there is still significant net gain.
  • 34
    • 0042665626 scopus 로고    scopus 로고
    • Note that the HOMO-LUMO gap computed within time-independent DFT is not expected to be equal to the optical gap, as elaborated in the section on time-dependent DFT below. Nevertheless, often a reasonable description of the unoccupied orbitals is obtained with time-dependent DFT, and the size dependence of the gap does provide for qualitatively correct results. See, e.g., D. V. Melnikov and J. R. Chelikowsky, Solid State Commun. 127, 361 (2003).
    • (2003) Solid State Commun. , vol.127 , pp. 361
    • Melnikov, D.V.1    Chelikowsky, J.R.2
  • 49
    • 0003414597 scopus 로고
    • (McGraw-Hill, New York), section 15.5
    • F. Reif, in: Statistical and Thermal Physics (McGraw-Hill, New York, 1965), section 15.5, pp. 560-567.
    • (1965) Statistical and Thermal Physics , pp. 560-567
    • Reif, F.1
  • 53
    • 33646157553 scopus 로고    scopus 로고
    • Eur. J. Phys. D 24, 33 (2003).
    • (2003) Eur. J. Phys. D , vol.24 , pp. 33
  • 62
    • 0042060750 scopus 로고    scopus 로고
    • edited by C. Fiolhais, F. Nogueira, and M. A. L. Marques (Springer, Berlin)
    • See, e.g., M. A. L. Marques and E. K. U. Gross, in: Primer in Density Functional Theory, edited by C. Fiolhais, F. Nogueira, and M. A. L. Marques (Springer, Berlin, 2003).
    • (2003) Primer in Density Functional Theory
    • Marques, M.A.L.1    Gross, E.K.U.2


* 이 정보는 Elsevier사의 SCOPUS DB에서 KISTI가 분석하여 추출한 것입니다.