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Volumn 64, Issue 23, 2001, Pages

Density-functional perturbation theory with ultrasoft pseudopotentials

Author keywords

[No Author keywords available]

Indexed keywords

ALUMINUM; CARBON; COPPER; NICKEL; NITROBENZENE; SILICON;

EID: 0035894105     PISSN: 10980121     EISSN: 1550235X     Source Type: Journal    
DOI: 10.1103/PhysRevB.64.235118     Document Type: Article
Times cited : (110)

References (47)
  • 25
    • 85038321550 scopus 로고    scopus 로고
    • in, edited by H. F. Schaefer (Plenum, New York, 1977)
    • P. Pulay, in Modern Theoretical Chemistry, edited by H. F. Schaefer (Plenum, New York, 1977);
    • Pulay, P.1
  • 27
    • 85038274808 scopus 로고    scopus 로고
    • The formulas presented in this paper are implemented in the, and, codes, written and maintained by S. Baroni, P. Giannozzi, S. de Gironcoli, and A. Dal Corso. See www.pwscf.org
    • The formulas presented in this paper are implemented in the PWSCF and PHONON codes, written and maintained by S. Baroni, P. Giannozzi, S. de Gironcoli, and A. Dal Corso. See www.pwscf.org.
  • 42
    • 0028763270 scopus 로고
    • Ultrasoft pseudopotentials are constructed according to the Rappe-Rabe-Kaxiras-Joannopoulos scheme with three Bessel functions as reported in, and, The core radii, in a.u., are: C(LDA) (formula presented) (1.3,1.6), (formula presented) (1.3,1.6), local-(formula presented) (1.3), C(PBE) (formula presented) (1.2,1.6), (formula presented) (1.3,1.7), local-(formula presented) (1.7), O(LDA) (formula presented) (1.4,1.5), (formula presented) (1.4,1.6), local-(formula presented) (1.4), O(PBE) (formula presented) (1.4,1.7), (formula presented) (1.4,1.7), local-(formula presented) (1.4), N(LDA) (formula presented) (1.3,1.5), (formula presented) (1.4,1.6), local-(formula presented) (1.1), N(PBE) (formula presented) (1.3,1.5), (formula presented) (1.4,1.6), local-(formula presented) (1.1), H(LDA) (formula presented) (1.1,1.2), local-(formula presented) (1.1), H(PBE) (formula presented) (1.1,1.2), local-(formula presented) (1.1). Two values of the core radii indicate a channel which has been pseudized within the US-PP’s scheme. In such a case, the first value is the norm-conserving core radius and the second is the US one
    • Ultrasoft pseudopotentials are constructed according to the Rappe-Rabe-Kaxiras-Joannopoulos scheme with three Bessel functions as reported in G. Kresse and J. Hafner, J. Phys.: Condens. Matter6, 8245 (1994). The core radii, in a.u., are: C(LDA) (formula presented) (1.3,1.6), (formula presented) (1.3,1.6), local-(formula presented) (1.3), C(PBE) (formula presented) (1.2,1.6), (formula presented) (1.3,1.7), local-(formula presented) (1.7), O(LDA) (formula presented) (1.4,1.5), (formula presented) (1.4,1.6), local-(formula presented) (1.4), O(PBE) (formula presented) (1.4,1.7), (formula presented) (1.4,1.7), local-(formula presented) (1.4), N(LDA) (formula presented) (1.3,1.5), (formula presented) (1.4,1.6), local-(formula presented) (1.1), N(PBE) (formula presented) (1.3,1.5), (formula presented) (1.4,1.6), local-(formula presented) (1.1), H(LDA) (formula presented) (1.1,1.2), local-(formula presented) (1.1), H(PBE) (formula presented) (1.1,1.2), local-(formula presented) (1.1). Two values of the core radii indicate a channel which has been pseudized within the US-PP’s scheme. In such a case, the first value is the norm-conserving core radius and the second is the US one.
    • (1994) J. Phys.: Condens. Matter , vol.6 , pp. 8245
    • Kresse, G.1    Hafner, J.2
  • 43
    • 33748643483 scopus 로고
    • Experimental data are taken from Tables I and II of, and
    • Experimental data are taken from Tables I and II of T. Glenewinkel-Meyer and F F. Crim, J. Mol. Struct.337, 209 (1995).
    • (1995) J. Mol. Struct. , vol.337 , pp. 209
    • Glenewinkel-Meyer, T.1    Crim, F.F.2
  • 44
    • 0007599844 scopus 로고
    • The reported vibrational frequencies are from the most recent source:, and
    • The reported vibrational frequencies are from the most recent source: A. Kuwae and K. Machida, Spectrochim. Acta, Part A35, 27 (1979).
    • (1979) Spectrochim. Acta, Part A , vol.35 , pp. 27
    • Kuwae, A.1    Machida, K.2


* 이 정보는 Elsevier사의 SCOPUS DB에서 KISTI가 분석하여 추출한 것입니다.