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Volumn 46, Issue 19, 1992, Pages 12181-12195

Full-potential linear-muffin-tin-orbital method for calculating total energies and forces

Author keywords

[No Author keywords available]

Indexed keywords


EID: 33746330232     PISSN: 01631829     EISSN: None     Source Type: Journal    
DOI: 10.1103/PhysRevB.46.12181     Document Type: Article
Times cited : (358)

References (40)
  • 3
    • 84927850286 scopus 로고    scopus 로고
    • for a review see also Theory of the Inhomogeneous Electron Gas, edited by S. Lundqvist and N. H. March (Plenum, New York, 1983).
  • 14
    • 84927850285 scopus 로고    scopus 로고
    • P. Blöchl, Ph.D. thesis, Max-Planck-Institut für Festkörperfoschung, 1989.
  • 16
    • 84931507903 scopus 로고
    • Ab initiocalculation of force constants and equilibrium geometries in polyatomic molecules
    • (1969) Molecular Physics , vol.17 , pp. 197
    • Pulay, P.1
  • 21
    • 84927850284 scopus 로고    scopus 로고
    • M. Sprinborg and O. K. Andersen, Ref. 14.
  • 30
    • 84927850283 scopus 로고    scopus 로고
    • P. Blöchl, Ref. 10;
  • 37
    • 84927850282 scopus 로고    scopus 로고
    • Via the use of the tetrahedron method with finite sampling for metals some small residual value for the atomic force at the equilibrium configuration is retained. This residual force is found by extrapolation from the calculations for distorted geometries and the forces presented in Table V have been corrected on this value.
  • 38
    • 84927850281 scopus 로고    scopus 로고
    • Numerical Data and Functional Relationships in Science and Technology, Landolt-Börnstein, New Series, Vol. 13, Pt. a (Springer, Berlin, 1981).
  • 39
    • 84927850280 scopus 로고    scopus 로고
    • Numerical Data and Functional Relationships in Science and Technology, Landolt-Börnstein, New Series, Vol. 22, Pt. a (Springer, Berlin, 1982).


* 이 정보는 Elsevier사의 SCOPUS DB에서 KISTI가 분석하여 추출한 것입니다.