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Volumn 36, Issue 3, 1996, Pages 509-522

An inverse iteration method using multigrid for quantum chemistry

Author keywords

Finite differences; Inverse iteration; Multigrid method; Quantum chemistry; Rayleigh ritz procedure

Indexed keywords


EID: 0347093108     PISSN: 00063835     EISSN: None     Source Type: Journal    
DOI: 10.1007/BF01731930     Document Type: Article
Times cited : (6)

References (15)
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    • to appear
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  • 3
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    • Finite-difference-pseudopotential method: Electronic structure calculations without a basis
    • J. Chelikowsky, N. Trouiller, and Y. Saad, Finite-difference-pseudopotential method: Electronic structure calculations without a basis, Phys. Rev. Lett., 72 (1994), pp. 1240-1243.
    • (1994) Phys. Rev. Lett. , vol.72 , pp. 1240-1243
    • Chelikowsky, J.1    Trouiller, N.2    Saad, Y.3
  • 5
    • 5344230920 scopus 로고
    • The iterative calculation of a few of the lowest eigenvalues and corresponding eigenvectors of large real symmetric matrices
    • E. R. Davidson, The iterative calculation of a few of the lowest eigenvalues and corresponding eigenvectors of large real symmetric matrices, J. Comp. Phys., 17 (1975), pp. 87-94.
    • (1975) J. Comp. Phys. , vol.17 , pp. 87-94
    • Davidson, E.R.1
  • 7
    • 85033752522 scopus 로고    scopus 로고
    • An inverse power method using a multigrid algorithm to solve an eigenvalue problem in electronic structure calculation
    • VSP Publishers, The Netherlands. To be published
    • J.-L. Fattebert, An inverse power method using a multigrid algorithm to solve an eigenvalue problem in electronic structure calculation, in Proceedings ENUMATH95, VSP Publishers, The Netherlands. To be published.
    • Proceedings ENUMATH95
    • Fattebert, J.-L.1
  • 9
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    • First-principles molecular dynamics
    • M. Allen and D. Tildesley, eds., Kluwer Academic Publishers
    • G. Galli and A. Pasquarello, First-principles molecular dynamics, in Computer Simulation in Chemical Physics, M. Allen and D. Tildesley, eds., Kluwer Academic Publishers, 1993, pp. 261-313.
    • (1993) Computer Simulation in Chemical Physics , pp. 261-313
    • Galli, G.1    Pasquarello, A.2
  • 10
    • 0000544586 scopus 로고
    • Real-space adaptive-coordinate electronic-structure calculations
    • F. Gygi and G. Galli, Real-space adaptive-coordinate electronic-structure calculations, Phys. Rev. B, 52 (1995), pp. r2229-2232.
    • (1995) Phys. Rev. B , vol.52
    • Gygi, F.1    Galli, G.2
  • 13
    • 0000048673 scopus 로고
    • GMRES: A generalized minimal residual algorithm for solving nonsymmetric linear systems
    • Y. Saad and M. Schultz, GMRES: A generalized minimal residual algorithm for solving nonsymmetric linear systems, SIAM J. Sci. Stat. Comput., 7 (1986), pp. 856-869.
    • (1986) SIAM J. Sci. Stat. Comput. , vol.7 , pp. 856-869
    • Saad, Y.1    Schultz, M.2
  • 14
    • 0030560293 scopus 로고    scopus 로고
    • A generalized Jacobi-Davidson iteration method for linear eigenvalue problem
    • G. Sleijpen and H. V. D. Vorst, A generalized Jacobi-Davidson iteration method for linear eigenvalue problem, SIAM Matrix Anal. Appl., 17 (1996), pp. 401-425.
    • (1996) SIAM Matrix Anal. Appl. , vol.17 , pp. 401-425
    • Sleijpen, G.1    Vorst, H.V.D.2
  • 15
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    • Conjugate gradient minimization of the energy functional: A new method for electronic structure calculation
    • I. Stich, R. Car, M. Parrinello, and S. Baroni, Conjugate gradient minimization of the energy functional: A new method for electronic structure calculation, Phys. Rev. B, 39 (1989), pp. 4997-5004.
    • (1989) Phys. Rev. B , vol.39 , pp. 4997-5004
    • Stich, I.1    Car, R.2    Parrinello, M.3    Baroni, S.4


* 이 정보는 Elsevier사의 SCOPUS DB에서 KISTI가 분석하여 추출한 것입니다.