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Volumn 59, Issue 3, 1999, Pages 1758-1775

From ultrasoft pseudopotentials to the projector augmented-wave method

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Indexed keywords


EID: 0011236321     PISSN: 10980121     EISSN: 1550235X     Source Type: Journal    
DOI: 10.1103/PhysRevB.59.1758     Document Type: Article
Times cited : (73347)

References (57)
  • 13
    • 85037874888 scopus 로고    scopus 로고
    • G. Kresse, thesis, Technische Universiät Wien, 1993.
    • G. Kresse, thesis, Technische Universiät Wien, 1993.
  • 26
    • 85037879439 scopus 로고    scopus 로고
    • (Formula presented) and (Formula presented) are entirely distinct. For instance the equation (Formula presented) does not hold.
    • (Formula presented) and (Formula presented) are entirely distinct. For instance the equation (Formula presented) does not hold.
  • 28
    • 33645608533 scopus 로고
    • This is in the spirit of the standard Ewald summation and requires that the diverging term in (Formula presented) cancel against the (Formula presented) terms in the other two terms in Eq. (16). We will not derive this in detail, and the treatment is analogous to J. Ihm, A. Zunger, and L. Cohen, J. Phys. C 12, 4409 (1979).
    • (1979) J. Phys. C , vol.12 , pp. 4409
    • Ihm, J.1    Zunger, A.2    Cohen, L.3
  • 30
    • 84931507903 scopus 로고
    • Mol. Phys. 17, 197 (1969).
    • (1969) Mol. Phys. , vol.17 , pp. 197
  • 32
    • 85037921052 scopus 로고    scopus 로고
    • In the way we use the force theorem here it is equivalent to the Hellmann-Feynman force theorem because plane waves are independent of the ionic positions.
    • In the way we use the force theorem here it is equivalent to the Hellmann-Feynman force theorem because plane waves are independent of the ionic positions.
  • 41
    • 85037914084 scopus 로고    scopus 로고
    • It is possible to construct US-PP with unfrozen (Formula presented) electrons, but these US-PP are not more precise than PP without unfrozen (Formula presented) electrons, unless the augmentation charges are exceedingly hard.
    • It is possible to construct US-PP with unfrozen (Formula presented) electrons, but these US-PP are not more precise than PP without unfrozen (Formula presented) electrons, unless the augmentation charges are exceedingly hard.


* 이 정보는 Elsevier사의 SCOPUS DB에서 KISTI가 분석하여 추출한 것입니다.