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Volumn 146, Issue 1, 1998, Pages 181-202

Monte Carlo Configuration Interaction

Author keywords

[No Author keywords available]

Indexed keywords

COMPUTER ARCHITECTURE; QUANTUM CHEMISTRY; VARIATIONAL TECHNIQUES; VECTOR SPACES;

EID: 0039449877     PISSN: 00219991     EISSN: None     Source Type: Journal    
DOI: 10.1006/jcph.1998.5953     Document Type: Article
Times cited : (93)

References (46)
  • 1
    • 0000462365 scopus 로고
    • Estimating full configuration interaction limits from a Monte Carlo selection of the expansion space
    • Greer J. C. Estimating full configuration interaction limits from a Monte Carlo selection of the expansion space. J. Chem. Phys. 103:1995;1821.
    • (1995) J. Chem. Phys. , vol.103 , pp. 1821
    • Greer, J.C.1
  • 2
    • 0007076264 scopus 로고
    • Consistent treatment of correlation effects in molecular dissociation studies using randomly chosen configurations
    • Greer J. C. Consistent treatment of correlation effects in molecular dissociation studies using randomly chosen configurations. J. Chem. Phys. 103:1995;7996.
    • (1995) J. Chem. Phys. , vol.103 , pp. 7996
    • Greer, J.C.1
  • 3
    • 0039769546 scopus 로고    scopus 로고
    • A new approach to configuration interaction calculations on parallel computers
    • Greer J., Mullally D. A new approach to configuration interaction calculations on parallel computers. SIAM News. 30:1997;12-13.
    • (1997) SIAM News , vol.30 , pp. 12-13
    • Greer, J.1    Mullally, D.2
  • 4
    • 24544432103 scopus 로고
    • Quantum theory of many-particle systems. I. Physical interpretation by means of density matrices, natural spin-orbitals, and the convergence problems in the method of configuration interaction
    • Löwdin P.-O. Quantum theory of many-particle systems. I. Physical interpretation by means of density matrices, natural spin-orbitals, and the convergence problems in the method of configuration interaction. Phys. Rev. 97:1955;1474.
    • (1955) Phys. Rev. , vol.97 , pp. 1474
    • Löwdin, P.-O.1
  • 9
    • 0001249520 scopus 로고
    • Multi-root configuration interaction calculations
    • Handy N. C. Multi-root configuration interaction calculations. Chem. Phys. Lett. 74:1980;280.
    • (1980) Chem. Phys. Lett. , vol.74 , pp. 280
    • Handy, N.C.1
  • 10
    • 0001741240 scopus 로고
    • Configuration interaction in orbital theories
    • Nesbet R. K. Configuration interaction in orbital theories. Proc. R. Soc. London A. 230:1955;312.
    • (1955) Proc. R. Soc. London a , vol.230 , pp. 312
    • Nesbet, R.K.1
  • 11
    • 33645918222 scopus 로고
    • Studies in configuration interaction: The first-row diatomic hydrides
    • Bender C. F., Davidson E. R. Studies in configuration interaction: The first-row diatomic hydrides. Phys. Rev. 183:1969;23.
    • (1969) Phys. Rev. , vol.183 , pp. 23
    • Bender, C.F.1    Davidson, E.R.2
  • 12
    • 0000731073 scopus 로고
    • Approximating full configuration interaction with selected configuration interaction and perturbation theory
    • Harrison R. J. Approximating full configuration interaction with selected configuration interaction and perturbation theory. J. Chem. Phys. 94:1991;5021.
    • (1991) J. Chem. Phys. , vol.94 , pp. 5021
    • Harrison, R.J.1
  • 13
    • 36849118596 scopus 로고
    • Algorithm for diagonalization of large matrices
    • Nesbet R. K. Algorithm for diagonalization of large matrices. J. Chem. Phys. 43:1965;311.
    • (1965) J. Chem. Phys. , vol.43 , pp. 311
    • Nesbet, R.K.1
  • 14
    • 5344230920 scopus 로고
    • The iterative calculation of a few of the lowest eigenvalues and corresponding eigenvectors of large real-symmetric matrices
    • Davidson E. R. The iterative calculation of a few of the lowest eigenvalues and corresponding eigenvectors of large real-symmetric matrices. J. Comput. Phys. 17:1975;87.
    • (1975) J. Comput. Phys. , vol.17 , pp. 87
    • Davidson, E.R.1
  • 15
    • 0000094594 scopus 로고
    • An iteration method for the solution of the eigenvalue problem of linear and differential operators
    • Lanczos C. An iteration method for the solution of the eigenvalue problem of linear and differential operators. J. Res. Nat. Bur. Stand. 45:1950;255.
    • (1950) J. Res. Nat. Bur. Stand. , vol.45 , pp. 255
    • Lanczos, C.1
  • 16
    • 85190165557 scopus 로고    scopus 로고
    • Theoretical Chemistry Group, Argonne National Laboratory
    • Theoretical Chemistry Group, Argonne National Laboratory, COLUMBUS Program System Documentation.
    • COLUMBUS Program System Documentation
  • 17
    • 0001496095 scopus 로고
    • A new method for large scale-scale CI calculations
    • Roos B. A new method for large scale-scale CI calculations. Chem. Phys. Lett. 15:1972;153.
    • (1972) Chem. Phys. Lett. , vol.15 , pp. 153
    • Roos, B.1
  • 18
    • 0000411156 scopus 로고
    • The direct configuration interaction method from molecular integrals
    • Roos B. O., Siegbahn P. E. M. The direct configuration interaction method from molecular integrals. Modern Theoretical Chemistry. 3:1977;277.
    • (1977) Modern Theoretical Chemistry , vol.3 , pp. 277
    • Roos, B.O.1    Siegbahn, P.E.M.2
  • 19
    • 28944448300 scopus 로고
    • Gaussian basis functions for use in molecular calculations. I. Contraction of (9s5p) atomic basis sets for first row atoms
    • Dunning T. H. Gaussian basis functions for use in molecular calculations. I. Contraction of (9s5p) atomic basis sets for first row atoms. J. Chem. Phys. 53:1970;2823.
    • (1970) J. Chem. Phys. , vol.53 , pp. 2823
    • Dunning, T.H.1
  • 21
    • 36149026675 scopus 로고
    • The theory of complex spectra
    • Slater J. C. The theory of complex spectra. Phys. Rev. 34:1929;1293.
    • (1929) Phys. Rev. , vol.34 , pp. 1293
    • Slater, J.C.1
  • 22
    • 0001695987 scopus 로고
    • The theory of complex spectra
    • Condon E. U. The theory of complex spectra. Phys. Rev. 36:1930;1121.
    • (1930) Phys. Rev. , vol.36 , pp. 1121
    • Condon, E.U.1
  • 24
    • 0001198991 scopus 로고
    • The method of configuration interaction
    • H. F. Schaefer, III, Plenum, New York
    • I. Shavitt, The method of configuration interaction, Modern Theoretical Chemistry, H. F. Schaefer, III, Plenum, New York, 1977, 3, 277.
    • (1977) Modern Theoretical Chemistry , vol.3 , pp. 277
    • Shavitt, I.1
  • 25
    • 0039769547 scopus 로고
    • Strategies for obtaining the maximum performance from current supercomputers
    • Taylor P. R., Bauschlicher C. W. Jr. Strategies for obtaining the maximum performance from current supercomputers. Theor. Chim. Acta. 71:1987;105.
    • (1987) Theor. Chim. Acta , vol.71 , pp. 105
    • Taylor, P.R.1    Bauschlicher C.W., Jr.2
  • 26
    • 33746614482 scopus 로고
    • Gaussian basis sets for use in correlated molecular correlations. I. The atoms boron through neon and hydrogen
    • Dunning T. H. Jr. Gaussian basis sets for use in correlated molecular correlations. I. The atoms boron through neon and hydrogen. J. Chem. Phys. 90:1989;1007.
    • (1989) J. Chem. Phys. , vol.90 , pp. 1007
    • Dunning T.H., Jr.1
  • 27
    • 0000561826 scopus 로고
    • Benchmark calculations with correlated molecular wave functions. III. Configuration interaction calculations on first row homonuclear diatomics
    • Peterson K. A., Kendall R. A., Dunning T. H. Jr. Benchmark calculations with correlated molecular wave functions. III. Configuration interaction calculations on first row homonuclear diatomics. J. Chem. Phys. 99:1993;9790.
    • (1993) J. Chem. Phys. , vol.99 , pp. 9790
    • Peterson, K.A.1    Kendall, R.A.2    Dunning T.H., Jr.3
  • 28
    • 0000280347 scopus 로고
    • A new direct CI method for large CI expansions in a small orbital space
    • Siegbahn P. E. M. A new direct CI method for large CI expansions in a small orbital space. Chem. Phys. Lett. 109:1984;417.
    • (1984) Chem. Phys. Lett. , vol.109 , pp. 417
    • Siegbahn, P.E.M.1
  • 29
    • 0005079653 scopus 로고
    • Determinant based configuration interaction algorithms for complete and restricted configuration interaction spaces
    • Olsen J., Roos B. O., Jørgensen P., Jensen H. J. A. Determinant based configuration interaction algorithms for complete and restricted configuration interaction spaces. J. Chem. Phys. 89:1988;2185.
    • (1988) J. Chem. Phys. , vol.89 , pp. 2185
    • Olsen, J.1    Roos, B.O.2    Jørgensen, P.3    Jensen, H.J.A.4
  • 30
    • 0007086903 scopus 로고
    • A parallel implementation of the COLUMBUS multireference configuration interaction program
    • Schüler M., Kovar T., Lischka H., Shepard R., Harrison R. J. A parallel implementation of the COLUMBUS multireference configuration interaction program. Theor. Chim. Acta. 84:1993;489.
    • (1993) Theor. Chim. Acta , vol.84 , pp. 489
    • Schüler, M.1    Kovar, T.2    Lischka, H.3    Shepard, R.4    Harrison, R.J.5
  • 32
    • 36749105199 scopus 로고
    • Group theoretical approach to the configuration interaction and perturbation theory calculations for atomic and molecular systems
    • Paldus J. Group theoretical approach to the configuration interaction and perturbation theory calculations for atomic and molecular systems. J. Chem. Phys. 61:1974;5321.
    • (1974) J. Chem. Phys. , vol.61 , pp. 5321
    • Paldus, J.1
  • 34
    • 36149012221 scopus 로고
    • Quantum theory of many-particle systems. III. Extension of the Hartree-Fock scheme to include degenerate systems and correlation effects
    • Löwdin P.-O. Quantum theory of many-particle systems. III. Extension of the Hartree-Fock scheme to include degenerate systems and correlation effects. Phys. Rev. 97:1955;1509.
    • (1955) Phys. Rev. , vol.97 , pp. 1509
    • Löwdin, P.-O.1
  • 35
    • 0007131098 scopus 로고
    • Open-shell orthogonal molecular orbital theory
    • Harris F. E. Open-shell orthogonal molecular orbital theory. J. Chem. Phys. 46:1967;2769.
    • (1967) J. Chem. Phys. , vol.46 , pp. 2769
    • Harris, F.E.1
  • 36
    • 0000965806 scopus 로고
    • Correlation problem in many-electron quantum mechanics. I. Review of some different approaches and discussion of some current ideas
    • Löwdin P.-O. Correlation problem in many-electron quantum mechanics. I. Review of some different approaches and discussion of some current ideas. Adv. Chem. Phys. 2:1959;207.
    • (1959) Adv. Chem. Phys. , vol.2 , pp. 207
    • Löwdin, P.-O.1
  • 40
    • 84926780935 scopus 로고
    • Quantum theory of the cohesive properties of solids
    • Löwdin P.-O. Quantum theory of the cohesive properties of solids. Adv. Phys. 5:1956;1.
    • (1956) Adv. Phys. , vol.5 , pp. 1
    • Löwdin, P.-O.1
  • 41
    • 0040361680 scopus 로고
    • Exact eigenfunctions of angular momentum by rotational projection
    • Percus J. K., Rotenberg A. Exact eigenfunctions of angular momentum by rotational projection. J. Math. Phys. 3:1962;928.
    • (1962) J. Math. Phys. , vol.3 , pp. 928
    • Percus, J.K.1    Rotenberg, A.2
  • 42
    • 0000367850 scopus 로고
    • Spin-component analysis of single-determinant wavefunctions
    • Sasaki F., Ohno K. Spin-component analysis of single-determinant wavefunctions. J. Math. Phys. 4:1963;1140.
    • (1963) J. Math. Phys. , vol.4 , pp. 1140
    • Sasaki, F.1    Ohno, K.2
  • 43
    • 0039177106 scopus 로고
    • Projection of exact spin eigenfunctions
    • Smith V. H. Jr., Harris F. E. Projection of exact spin eigenfunctions. J. Math. Phys. 10:1969;771.
    • (1969) J. Math. Phys. , vol.10 , pp. 771
    • Smith V.H., Jr.1    Harris, F.E.2
  • 44
    • 0040361679 scopus 로고
    • Table of Sanibel (spin projection) coefficients
    • Manne R. Table of Sanibel (spin projection) coefficients. Theor. Chim. Acta. 6:1966;116.
    • (1966) Theor. Chim. Acta , vol.6 , pp. 116
    • Manne, R.1
  • 45
    • 0007072630 scopus 로고
    • Construction of spin-projected matrix elements
    • D. W. SmithW. B. McRae, Wiley, New York
    • F. E. Harris, Construction of spin-projected matrix elements, Energy, Structure and Reactivity, D. W. SmithW. B. McRae, Wiley, New York, 1973, 112.
    • (1973) Energy, Structure and Reactivity , pp. 112
    • Harris, F.E.1
  • 46
    • 0001744481 scopus 로고
    • Angular momentum wavefunctions constructed by projector operators
    • Löwdin P.-O. Angular momentum wavefunctions constructed by projector operators. Rev. Mod. Phys. 36:1964;966.
    • (1964) Rev. Mod. Phys. , vol.36 , pp. 966
    • Löwdin, P.-O.1


* 이 정보는 Elsevier사의 SCOPUS DB에서 KISTI가 분석하여 추출한 것입니다.