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Volumn 118, Issue 8, 2003, Pages 3458-3469

Molecular vibrations: Iterative solution with energy selected bases

Author keywords

[No Author keywords available]

Indexed keywords

ALGORITHMS; EIGENVALUES AND EIGENFUNCTIONS; ENERGY TRANSFER; HAMILTONIANS; ITERATIVE METHODS; MOLECULAR DYNAMICS; MOLECULAR SPECTROSCOPY; POTENTIAL ENERGY;

EID: 0037460532     PISSN: 00219606     EISSN: None     Source Type: Journal    
DOI: 10.1063/1.1539037     Document Type: Article
Times cited : (46)

References (83)
  • 10
    • 4243931725 scopus 로고    scopus 로고
    • thematic issue on First Principle Rovibrational Spectroscopy
    • Spectrochim. Acta, Part A 58 (2002), thematic issue on First Principle Rovibrational Spectroscopy.
    • (2002) Spectrochim. Acta, Part A , vol.58
  • 51
    • 0012274637 scopus 로고    scopus 로고
    • ARPACK is a collection of FORTRAN subroutines designed to solve large scale eigenvalue problems with implicitly restarted Arnoldi methods developed by R. B. Lehoucq, D. C. Sorensen, and C. Yang (1997).
    • (1997)
    • Lehoucq, R.B.1    Sorensen, D.C.2    Yang, C.3
  • 52
    • 0012230612 scopus 로고    scopus 로고
    • note
    • ev is the number of eigenvalues to be calculated.
  • 65
    • 0012230805 scopus 로고    scopus 로고
    • The energies reported in this paper are relative to the minimum of the potential
    • The energies reported in this paper are relative to the minimum of the potential.
  • 69
    • 0012230806 scopus 로고    scopus 로고
    • note
    • In the present work, we did not put a ceiling on the potential energy for any of the calculations including the direct product DVR calculations.
  • 70
    • 0012307313 scopus 로고    scopus 로고
    • note
    • The CPU cost is, however, much more than a factor of 3 larger because ARPACK spends more time (roughly a factor of 10) per iteration for the direct product DVR calculations.


* 이 정보는 Elsevier사의 SCOPUS DB에서 KISTI가 분석하여 추출한 것입니다.