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Volumn 5, Issue 7, 2009, Pages 1731-1740

Erratum: Fully numerical all-electron solutions of the optimized effective potential equation for diatomic molecules (Journal of Chemical Theory and Computation (2009) 5 (1731-1740) DOI:10.1021/ct800485v);Fully numerical all-electron solutions of the optimized effective potential equation for diatomic molecules

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EID: 67849101073     PISSN: 15499618     EISSN: 15499626     Source Type: Journal    
DOI: 10.1021/ct200381z     Document Type: Erratum
Times cited : (46)

References (70)
  • 52
    • 67849118067 scopus 로고    scopus 로고
    • p(i).
    • p(i).
  • 53
    • 67849111153 scopus 로고    scopus 로고
    • Nν are increased by 1/4 (note that the volume element ℒ (μ, ν, Φ) vanishes at this axis).
    • Nν are increased by 1/4 (note that the volume element ℒ (μ, ν, Φ) vanishes at this axis).
  • 55
    • 67849107739 scopus 로고    scopus 로고
    • accessed Apr 23, 2009
    • Carbon monoxide NIST. http://webbook.nist.gov/cgi/cbook. cgiδFormula)CO&NoIon)on&Units)SI&cDI)onaccessed Apr 23, 2009).
    • Carbon Monoxide NIST
  • 62
    • 67849116185 scopus 로고    scopus 로고
    • The results for Li, in our work as well as in previous studies, violate the aufbau principle, i.e., the energy levels are not occupied in ascending order. This is clearly seen in Table 7, where the second state of the spin down channel is not occupied even though its eigenvalue is lower than the eigenvalue of the occupied second state of the spin up channel. We interpret this as a failure of the exchange-only approximation and an indicator of the qualitative importance of correlation in the electronic structure of Li
    • The results for Li, in our work as well as in previous studies, violate the aufbau principle, i.e., the energy levels are not occupied in ascending order. This is clearly seen in Table 7, where the second state of the spin down channel is not occupied even though its eigenvalue is lower than the eigenvalue of the occupied second state of the spin up channel. We interpret this as a failure of the exchange-only approximation and an indicator of the qualitative importance of correlation in the electronic structure of Li.
  • 64
    • 67849084274 scopus 로고    scopus 로고
    • Note that our fully numerical results for the total energy of LiH do agree well with the results obtained using Gaussian basis sets (ref 17)
    • Note that our fully numerical results for the total energy of LiH do agree well with the results obtained using Gaussian basis sets (ref 17).
  • 65
    • 0002661731 scopus 로고
    • Gross, E. K. U., Dreizler, R. M., Eds.; Plenum Press: New York
    • Krieger, J. B.; Li, Y.; Iafrate, G. J. In Density Functional Theory; Gross, E. K. U., Dreizler, R. M., Eds.; Plenum Press: New York, 1995; p 191.
    • (1995) Density Functional Theory , pp. 191
    • Krieger, J.B.1    Li, Y.2    Iafrate, G.J.3
  • 69
    • 67849089836 scopus 로고    scopus 로고
    • Formula presented.
    • Formula presented.
  • 70
    • 67849109262 scopus 로고    scopus 로고
    • Formula presented.
    • Formula presented.


* 이 정보는 Elsevier사의 SCOPUS DB에서 KISTI가 분석하여 추출한 것입니다.