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Volumn 64, Issue 8, 2001, Pages

Direct minimization to generate electronic states with proper occupation numbers

Author keywords

[No Author keywords available]

Indexed keywords

TUNGSTEN;

EID: 3342954139     PISSN: 10980121     EISSN: 1550235X     Source Type: Journal    
DOI: 10.1103/PhysRevB.64.085105     Document Type: Article
Times cited : (35)

References (26)
  • 15
    • 0000303596 scopus 로고
    • See Fig. 1 in, and, in which the variable (formula presented) is connected with the occupation number (formula presented) as (formula presented)
    • See Fig. 1 in J. Kim, F. Mauri, and G. Galli, Phys. Rev. B52, 1640 (1995), in which the variable (formula presented) is connected with the occupation number (formula presented) as (formula presented).
    • (1995) Phys. Rev. B , vol.52 , pp. 1640
    • Kim, J.1    Mauri, F.2    Galli, G.3
  • 20
    • 0002139910 scopus 로고    scopus 로고
    • We used the norm-conserving pseudopotentials, constructed by K. Kobayashi. See, The inclusion of the nonlocal part of pseudopotentials requires a trivial modification of the energy functional Eq. (1)
    • We used the norm-conserving pseudopotentials NCPS97 constructed by K. Kobayashi. See K. Kobayashi, Comput. Mater. Sci.14, 72 (1999). The inclusion of the nonlocal part of pseudopotentials requires a trivial modification of the energy functional Eq. (1).
    • (1999) Comput. Mater. Sci. , vol.14 , pp. 72
    • Kobayashi, K.1
  • 23
    • 85038282626 scopus 로고    scopus 로고
    • There has been much discussion about the physical significance of fractionally occupied states, e.g., see Ref.,. From a pragmatic point of view, however, fractional occupation numbers provide the smoothest path to the ground-state geometry as seen in Fig. 11(a)
    • There has been much discussion about the physical significance of fractionally occupied states, e.g., see Ref. 3. From a pragmatic point of view, however, fractional occupation numbers provide the smoothest path to the ground-state geometry as seen in Fig. 11(a).


* 이 정보는 Elsevier사의 SCOPUS DB에서 KISTI가 분석하여 추출한 것입니다.