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Volumn 76, Issue 3, 2007, Pages

Augmented orbital minimization method for linear scaling electronic structure calculations

Author keywords

Density functional theory; Electronic structure; Finite element method; Linear scaling method; Orbital minimization

Indexed keywords


EID: 33947215974     PISSN: 00319015     EISSN: 13474073     Source Type: Journal    
DOI: 10.1143/JPSJ.76.034708     Document Type: Article
Times cited : (34)

References (57)
  • 5
    • 33947280795 scopus 로고    scopus 로고
    • R. M. Martin: Electronic Structure: Basic Theory and Practical Methods (Cambridge University Press, New York, 2004).
    • R. M. Martin: Electronic Structure: Basic Theory and Practical Methods (Cambridge University Press, New York, 2004).
  • 28
    • 33947223890 scopus 로고    scopus 로고
    • No unoccupied states are used throughout the paper
    • No unoccupied states are used throughout the paper.
  • 41
    • 33947203535 scopus 로고    scopus 로고
    • We assume that the size of LRs does not increase with system size
    • We assume that the size of LRs does not increase with system size.
  • 42
    • 33947211645 scopus 로고    scopus 로고
    • 3) overhead is required to invert the overlap matrix S, which is minor in realistic calculations.
    • 3) overhead is required to invert the overlap matrix S, which is minor in realistic calculations.
  • 45
    • 33947220135 scopus 로고    scopus 로고
    • Of course, a smoother function may be used to avoid discontinuities at the boundaries
    • Of course, a smoother function may be used to avoid discontinuities at the boundaries.
  • 47
    • 33947200951 scopus 로고    scopus 로고
    • The initial orbitals were normalized, but not orthogonalized
    • The initial orbitals were normalized, but not orthogonalized.
  • 54
    • 33947210576 scopus 로고    scopus 로고
    • LR = ∞.
    • LR = ∞.
  • 57
    • 33947195138 scopus 로고    scopus 로고
    • KR → 0, as shown in Fig. 5(f). This is also confirmed in ab initio calculations of perfect crystals.
    • KR → 0, as shown in Fig. 5(f). This is also confirmed in ab initio calculations of perfect crystals.


* 이 정보는 Elsevier사의 SCOPUS DB에서 KISTI가 분석하여 추출한 것입니다.