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Volumn 82, Issue 12, 2010, Pages

Systematically convergent method for accurate total energy calculations with localized atomic orbitals

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EID: 77957740482     PISSN: 10980121     EISSN: 1550235X     Source Type: Journal    
DOI: 10.1103/PhysRevB.82.125112     Document Type: Article
Times cited : (31)

References (23)
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    • (2008) Phys. Rev. B , vol.77 , pp. 165113
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    • 70450206724 scopus 로고    scopus 로고
    • Revision A.1, Gaussian, Inc., Wallingford, CT
    • M. J. Frisch, Gaussian 09, Revision A.1, Gaussian, Inc., Wallingford, CT, 2009.
    • (2009) Gaussian 09
    • Frisch, M.J.1
  • 17
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    • The relative machine precision ε is the minimum number such that 1+ε≠1 in finite precision arithmetic
    • The relative machine precision ε is the minimum number such that 1 + ε ≠ 1 in finite precision arithmetic.
  • 19
    • 77957739756 scopus 로고    scopus 로고
    • In fact we have taken the GAUSSIAN09 molecular orbitals for the n=20 case, and used them to evaluate the DFT functional value with our algorithm, finding perfect agreement with the GAUSSIAN09 DFT energy
    • In fact we have taken the GAUSSIAN09 molecular orbitals for the n = 20 case, and used them to evaluate the DFT functional value with our algorithm, finding perfect agreement with the GAUSSIAN09 DFT energy.


* 이 정보는 Elsevier사의 SCOPUS DB에서 KISTI가 분석하여 추출한 것입니다.