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Volumn 102, Issue 5-6, 1996, Pages 381-410

Excited states of alkali atoms in liquid 4He from density functional calculations

Author keywords

[No Author keywords available]

Indexed keywords


EID: 0042946633     PISSN: 00222291     EISSN: None     Source Type: Journal    
DOI: 10.1007/BF00755121     Document Type: Article
Times cited : (30)

References (48)
  • 12
    • 26244460714 scopus 로고    scopus 로고
    • note
    • 4He atoms around the impurity ("snowball").
  • 18
  • 23
    • 0001536940 scopus 로고
    • Erratum B 47, 14661 (1993)
    • Phys. Rev. B 46, 13967 (1992) and Erratum B 47, 14661 (1993).
    • (1992) Phys. Rev. B , vol.46 , pp. 13967
  • 26
    • 26244466760 scopus 로고    scopus 로고
    • private communication
    • P. Giannozzi, private communication.
    • Giannozzi, P.1
  • 27
    • 26244452948 scopus 로고    scopus 로고
    • note
    • The presence of an electron-electron Hartree-like term and of an exchange-correlation term in Eq. (2), even in the case of a single valence electron, is a consequence of our use of a pseudopotential formalism within a Local Density Functional theory. In the construction of ab-initio pseudopotentials, it is a standard procedure (see for instance Ref. 23) to unscreen the physical pseudopotential, generated by solving the all-electron atom in the Local Density Functional scheme, by subtracting the Coulomb and exchange-correlation terms evaluated using the nodeless pseudo-wavefunctions which describe the atom valence electron(s). This results in an increase of the transferability of the original pseudo-potential to other situations, where the external potential has changed, such as in molecules, solids, etc. To be consistent, when using pseudopotential generated in the way described above, the Hartree and exchange-correlation terms which have been subtracted out during the construction of the pseudopotential must be re-introduced in the actual calculations where the pseudopotential is used.
  • 30
    • 26244456561 scopus 로고
    • J. Phys. B 20, 3075 (1987).
    • (1987) J. Phys. B , vol.20 , pp. 3075
  • 33
    • 36049058899 scopus 로고
    • result quoted in R. M. Sternheimer
    • W. D. Hall and J. C. Zorn, result quoted in R. M. Sternheimer, Phys. Rev. 183, 112 (1969).
    • (1969) Phys. Rev. , vol.183 , pp. 112
    • Hall, W.D.1    Zorn, J.C.2
  • 37
    • 26244433110 scopus 로고    scopus 로고
    • note
    • The factor 1/3, coming here from the angular integration, is usually included in the definition of the dipole oscillator strengths.
  • 42
    • 26244458707 scopus 로고    scopus 로고
    • note
    • 4He, as shown by the calculations of Ref. 20.
  • 44
    • 26244442120 scopus 로고    scopus 로고
    • note
    • We take as the characteristic frequency of the cavity around the ground-state impurity that of an empty spherical bubble. The true value should be somewhat larger than this, because of the additional restoring force due to the Van der Waals attraction by the impurity. However, given the order-of-magnitude character of our argument, we did not make a more realistic calculation for this frequency.
  • 45
    • 26244444089 scopus 로고    scopus 로고
    • note
    • 2. At T = 1 K, α ∼ 0.2.


* 이 정보는 Elsevier사의 SCOPUS DB에서 KISTI가 분석하여 추출한 것입니다.