메뉴 건너뛰기




Volumn 36, Issue 3, 1996, Pages 563-578

Solution of large eigenvalue problems in electronic structure calculations

Author keywords

Eigenvalue problem; Electronic structure calculation; Paralell implementation

Indexed keywords


EID: 1542708385     PISSN: 00063835     EISSN: None     Source Type: Journal    
DOI: 10.1007/BF01731934     Document Type: Article
Times cited : (67)

References (32)
  • 1
    • 84956123907 scopus 로고
    • Towards very large-scale electronic-structure calculations
    • S. Baroni and P. Giannozzi, Towards very large-scale electronic-structure calculations, Europhys. Lett. 17 (1992), pp. 547-552.
    • (1992) Europhys. Lett. , vol.17 , pp. 547-552
    • Baroni, S.1    Giannozzi, P.2
  • 3
    • 3843133047 scopus 로고
    • Finite-difference-pseudopotential method: Electronic structure calculations without a basis
    • J. R. Chelikowsky, N. Troullier, 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.R.1    Troullier, N.2    Saad, Y.3
  • 5
    • 0001360121 scopus 로고
    • Higher order finite difference pseudopotential method: An application to diatomic molecules
    • J. R. Chelikowsky, N. Troullier, K. Wu, and Y. Saad, Higher order finite difference pseudopotential method: An application to diatomic molecules, Phys. Rev. B 50 (1994), pp. 11355-11364.
    • (1994) Phys. Rev. B , vol.50 , pp. 11355-11364
    • Chelikowsky, J.R.1    Troullier, N.2    Wu, K.3    Saad, Y.4
  • 7
    • 0040532910 scopus 로고
    • A novel discrete variable representation for quantum mechanical reactive scattering via the S-matrix Kohn method
    • D. T. Colbert and W. H. Miller, A novel discrete variable representation for quantum mechanical reactive scattering via the S-matrix Kohn method, J. Comput. Phys., 96 (1992), pp. 1982-1991.
    • (1992) J. Comput. Phys. , vol.96 , pp. 1982-1991
    • Colbert, D.T.1    Miller, W.H.2
  • 9
    • 0003462314 scopus 로고
    • Lanczos algorithms for large symmetric eigenvalue computations 2: Programs
    • Birkhäuser, Boston
    • J. Cullum and R. A. Willoughby, Lanczos algorithms for large symmetric eigenvalue computations 2: Programs, Progress in Scientific Computing, v. 4, Birkhäuser, Boston, 1985.
    • (1985) Progress in Scientific Computing , vol.4
    • Cullum, J.1    Willoughby, R.A.2
  • 10
    • 84966217951 scopus 로고
    • Reorthogonalization and stable algorithms for updating the Gram-Schmidt QR factorization
    • J. Daniel, W. B. Gragg, L. Kaufman, and G. W. Stewart, Reorthogonalization and stable algorithms for updating the Gram-Schmidt QR factorization, Math. Comp., 30 (1976), pp. 772-795.
    • (1976) Math. Comp. , vol.30 , pp. 772-795
    • Daniel, J.1    Gragg, W.B.2    Kaufman, L.3    Stewart, G.W.4
  • 11
    • 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. Comput. Phys., 17 (1975), 87-94.
    • (1975) J. Comput. Phys. , vol.17 , pp. 87-94
    • Davidson, E.R.1
  • 13
    • 84974325250 scopus 로고
    • A review of pseudospectral methods for solving partial differential equations
    • B. Fornberg and D. M. Sloan, A review of pseudospectral methods for solving partial differential equations, Acta Numerica, (1994), pp. 203-267.
    • (1994) Acta Numerica , pp. 203-267
    • Fornberg, B.1    Sloan, D.M.2
  • 16
    • 0000196211 scopus 로고
    • Ab initio molecular dynamics simulations of Si clusters using the higher-order finite-difference-pseudopotential method
    • X. Jing, N. R. Troullier, D. Dean, N. Binggeli, J. R. Chelikowsky, K. Wu, and Y. Saad, Ab initio molecular dynamics simulations of Si clusters using the higher-order finite-difference-pseudopotential method, Phys. Rev. B, 50 (1994), pp. 12234-12237.
    • (1994) Phys. Rev. B , vol.50 , pp. 12234-12237
    • Jing, X.1    Troullier, N.R.2    Dean, D.3    Binggeli, N.4    Chelikowsky, J.R.5    Wu, K.6    Saad, Y.7
  • 18
    • 84988099597 scopus 로고
    • Localized molecular orbital studies of transition metal complexes. II. Simple π-accepting ligands
    • C. M. Kirkpatrick and D. S. Marynick, Localized molecular orbital studies of transition metal complexes. II. Simple π-accepting ligands, J. Comput. Chem., 6 (1985), pp. 142-147.
    • (1985) J. Comput. Chem. , vol.6 , pp. 142-147
    • Kirkpatrick, C.M.1    Marynick, D.S.2
  • 21
    • 35949007371 scopus 로고
    • Density-matrix electronic-structure method with linear system-size scaling
    • X.-P. Li, R. W. Nunes, and D. Vanderbilt, Density-matrix electronic-structure method with linear system-size scaling, Phys. Rev. B, 47 (1993), pp. 10891-10894.
    • (1993) Phys. Rev. B , vol.47 , pp. 10891-10894
    • Li, X.-P.1    Nunes, R.W.2    Vanderbilt, D.3
  • 23
    • 0001398614 scopus 로고
    • Generalizations of Davidson's method for computing eigenvalues of sparse symmetric matrices
    • R. B. Morgan and D. S. Scott, Generalizations of Davidson's method for computing eigenvalues of sparse symmetric matrices, SIAM J. Sci. Stat. Comput., 7 (1986), pp. 817-825.
    • (1986) SIAM J. Sci. Stat. Comput. , vol.7 , pp. 817-825
    • Morgan, R.B.1    Scott, D.S.2
  • 24
    • 84968487118 scopus 로고
    • The Lanczos algorithm with selective orthogonalization
    • B. N. Parlett and D. S. Scott, The Lanczos algorithm with selective orthogonalization, Math. Comp., 33 (1979), pp. 217-238.
    • (1979) Math. Comp. , vol.33 , pp. 217-238
    • Parlett, B.N.1    Scott, D.S.2
  • 26
    • 0004169032 scopus 로고
    • P-SPARSLIB: A portable library of distributed memory sparse iterative solvers
    • University of Minnesota Supercomputer Institute, Minneapolis, MN, September
    • Y. Saad and A. V. Malevsky, P-SPARSLIB: A portable library of distributed memory sparse iterative solvers, Research Report 95/180, University of Minnesota Supercomputer Institute, Minneapolis, MN, September 1995.
    • (1995) Research Report 95/180
    • Saad, Y.1    Malevsky, A.V.2
  • 27
    • 0029514673 scopus 로고
    • Design of an iterative solution module for a parallel matrix library (P_SPARSLIB)
    • Y. Saad and K. Wu, Design of an iterative solution module for a parallel matrix library (P_SPARSLIB), Applied Numerical Mathematics, 19 (1995), pp. 343-357.
    • (1995) Applied Numerical Mathematics , vol.19 , pp. 343-357
    • Saad, Y.1    Wu, K.2
  • 28
    • 0028413862 scopus 로고
    • A Davidson program for finding a few selected extreme eigenpairs of a large, sparse, real, symmetric matrix
    • A. Stathopoulos and C. F. Fischer, A Davidson program for finding a few selected extreme eigenpairs of a large, sparse, real, symmetric matrix, Comput. Phys. Commun., 79 (1994), pp. 268-290.
    • (1994) Comput. Phys. Commun. , vol.79 , pp. 268-290
    • Stathopoulos, A.1    Fischer, C.F.2
  • 30
    • 0000946373 scopus 로고
    • Real-space electronic-structure calculations: Combination of the finite-difference and conjugate-gradient methods
    • A. P. Seitsonen, M. J. Puska, and R. M. Nieminen, Real-space electronic-structure calculations: Combination of the finite-difference and conjugate-gradient methods, Phys. Rev. B, 51 (1995), pp. 14057-14061.
    • (1995) Phys. Rev. B , vol.51 , pp. 14057-14061
    • Seitsonen, A.P.1    Puska, M.J.2    Nieminen, R.M.3
  • 31
    • 0002258730 scopus 로고
    • Multilevel filtering preconditioners: Extensions to more general elliptic problems
    • C. H. Tong, T. F. Chan, and C. C. J. Kuo, Multilevel filtering preconditioners: Extensions to more general elliptic problems, SIAM J. Sci. Stat. Comput., 13 (1992), pp. 227-242.
    • (1992) SIAM J. Sci. Stat. Comput. , vol.13 , pp. 227-242
    • Tong, C.H.1    Chan, T.F.2    Kuo, C.C.J.3
  • 32
    • 33645426115 scopus 로고
    • Efficient pseudopotentials for plane-wave calculations
    • N. R Troullier and J. L. Martins, Efficient pseudopotentials for plane-wave calculations, Phys. Rev. B, 43 (1991), pp. 1993-1997.
    • (1991) Phys. Rev. B , vol.43 , pp. 1993-1997
    • Troullier, N.R.1    Martins, J.L.2


* 이 정보는 Elsevier사의 SCOPUS DB에서 KISTI가 분석하여 추출한 것입니다.