메뉴 건너뛰기




Volumn 34, Issue 4, 2000, Pages 749-774

On the convergence of scf algorithms for the Hartree-Fock equations

Author keywords

Convergence analysis; Hartree fock equations; Nonlinear eigenvalue problem; Self consistent field

Indexed keywords


EID: 0034375944     PISSN: 0764583X     EISSN: None     Source Type: Journal    
DOI: 10.1051/m2an:2000102     Document Type: Article
Times cited : (125)

References (26)
  • 1
    • 0040993572 scopus 로고
    • Convergent iterative methods for the Hartree eigenproblem
    • G. Auchmuty and Wenyao Jia, Convergent iterative methods for the Hartree eigenproblem. RAIRO Modél Math. Anal. Numér. 28 (1994) 575-610.
    • (1994) RAIRO Modél Math. Anal. Numér. , vol.28 , pp. 575-610
    • Auchmuty, G.1    Wenyao, J.2
  • 2
    • 0000203351 scopus 로고
    • There are no unfilled shells in unrestricted Hartree-Fock theory
    • V. Bach, E.H. Lieb, M. Loss and J.P. Solovej, There are no unfilled shells in unrestricted Hartree-Fock theory. Phys. Rev. Lett. 72 (1994) 2981-2983.
    • (1994) Phys. Rev. Lett. , vol.72 , pp. 2981-2983
    • Bach, V.1    Lieb, E.H.2    Loss, M.3    Solovej, J.P.4
  • 3
    • 0007416047 scopus 로고
    • General properties of the Hartree-Fock problem demonstrated on the frontier orbital model. II. Analysis of the customary iterative procedure
    • V. Bonačić-Koutecký and J. Koutecký, General properties of the Hartree-Fock problem demonstrated on the frontier orbital model. II. Analysis of the customary iterative procedure. Theoret. Chim. Acta 36 (1975) 163-180.
    • (1975) Theoret. Chim. Acta , vol.36 , pp. 163-180
    • Bonačić-Koutecký, V.1    Koutecký, J.2
  • 4
    • 0040399411 scopus 로고
    • A general relation between the intrinsic convergence prcperties of SCF Hartree-Fock calculations and the stability conditions of their solutions
    • J.C. Facelli and R.H. Contreras, A general relation between the intrinsic convergence prcperties of SCF Hartree-Fock calculations and the stability conditions of their solutions. J. Chem. Phys. 79 (1983) 3421-3423.
    • (1983) J. Chem. Phys. , vol.79 , pp. 3421-3423
    • Facelli, J.C.1    Contreras, R.H.2
  • 5
    • 0039114768 scopus 로고
    • Optimization of SCF LCAO wave functions
    • R. Fletcher, Optimization of SCF LCAO wave functions. Mol. Phys. 19 (1970) 55-63.
    • (1970) Mol. Phys. , vol.19 , pp. 55-63
    • Fletcher, R.1
  • 8
    • 0040920531 scopus 로고
    • A new direct minimization algorithm for Hartree-Fock calculations
    • A. Igawa and H. Fukutome, A new direct minimization algorithm for Hartree-Fock calculations. Progr. Theoret. Phys. 54 (1975) 1266-1281.
    • (1975) Progr. Theoret. Phys. , vol.54 , pp. 1266-1281
    • Igawa, A.1    Fukutome, H.2
  • 9
    • 0007417257 scopus 로고
    • On convergence difficulties in the iterative Hartree-Fock procedure
    • J. Koutecký and V. Bonačić, On convergence difficulties in the iterative Hartree-Fock procedure. J. Chem. Phys. 55 (1971) 2408-2413.
    • (1971) J. Chem. Phys. , vol.55 , pp. 2408-2413
    • Koutecký, J.1    Bonačić, V.2
  • 10
    • 84916181784 scopus 로고
    • Existence and uniqueness of the minimizing solution of Choquard's nonlinear equation
    • E.H. Lieb, Existence and uniqueness of the minimizing solution of Choquard's nonlinear equation. Stud. Appl. Math. 57 (1977) 93-105.
    • (1977) Stud. Appl. Math. , vol.57 , pp. 93-105
    • Lieb, E.H.1
  • 11
    • 3342981749 scopus 로고
    • Bound on the maximum negative ionization of atoms and molecules
    • E.H. Lieb, Bound on the maximum negative ionization of atoms and molecules. Phys. Rev. A 29 (1984) 3018-3028.
    • (1984) Phys. Rev. A , vol.29 , pp. 3018-3028
    • Lieb, E.H.1
  • 12
    • 0000368619 scopus 로고
    • The Hartree-Fock theory for Coulomb systems
    • E.H. Lieb and B. Simon, The Hartree-Fock theory for Coulomb systems. Comm. Math. Phys. 53 (1977) 185-194.
    • (1977) Comm. Math. Phys. , vol.53 , pp. 185-194
    • Lieb, E.H.1    Simon, B.2
  • 13
    • 0001929193 scopus 로고
    • Solutions of Hartree-Fock equations for Coulomb systems
    • P.L. Lions, Solutions of Hartree-Fock equations for Coulomb systems. Comm. Math. Phys. 109 (1987) 33-97.
    • (1987) Comm. Math. Phys. , vol.109 , pp. 33-97
    • Lions, P.L.1
  • 14
    • 0001332894 scopus 로고
    • The density matrix in self-consistent field theory. I. Iterative construction of the density matrix
    • R. McWeeny, The density matrix in self-consistent field theory. I. Iterative construction of the density matrix. Proc. Roy. Soc. London Ser. A 235 (1956) 496-509.
    • (1956) Proc. Roy. Soc. London Ser. A , vol.235 , pp. 496-509
    • McWeeny, R.1
  • 17
    • 44349162071 scopus 로고
    • Improved SCF convergence acceleration
    • P. Pulay, Improved SCF convergence acceleration. J. Comput. Chem. 3 (1982) 556-560.
    • (1982) J. Comput. Chem. , vol.3 , pp. 556-560
    • Pulay, P.1
  • 20
    • 2342430094 scopus 로고
    • New developments in molecular orbital theory
    • C.C.J. Roothaan, New developments in molecular orbital theory. Rev. Modern Phys. 23 (1951) 69-89.
    • (1951) Rev. Modern Phys. , vol.23 , pp. 69-89
    • Roothaan, C.C.J.1
  • 21
    • 84987063960 scopus 로고
    • A "level-shifting" method for converging closed shell Hartree-Fock wave functions
    • V.R. Saunders and I.H. Hillier, A "level-shifting" method for converging closed shell Hartree-Fock wave functions. Int. J. Quantum Chem. 7 (1973) 699-705.
    • (1973) Int. J. Quantum Chem. , vol.7 , pp. 699-705
    • Saunders, V.R.1    Hillier, I.H.2
  • 23
    • 0001333655 scopus 로고
    • Self-consistent molecular orbital methods. XVI. Numerically stable direct energy minimization procedures for solution of Hartree-Fock equations
    • R. Seeger R. and J.A. Pople, Self-consistent molecular orbital methods. XVI. Numerically stable direct energy minimization procedures for solution of Hartree-Fock equations. J. Chem. Phys. 65 (1976) 265-271.
    • (1976) J. Chem. Phys. , vol.65 , pp. 265-271
    • Seeger, R.R.1    Pople, J.A.2
  • 24
    • 0010814447 scopus 로고
    • The existence and cure of intrinsic divergence in closed shell SCF calculations
    • R.E. Stanton, The existence and cure of intrinsic divergence in closed shell SCF calculations. J. Chem. Phys. 75 (1981) 3426-3432.
    • (1981) J. Chem. Phys. , vol.75 , pp. 3426-3432
    • Stanton, R.E.1
  • 25
    • 0010936213 scopus 로고
    • Intrinsic convergence in closed-shell SCF calculations. A general criterion
    • R.E. Stanton, Intrinsic convergence in closed-shell SCF calculations. A general criterion. J. Chem. Phys. 75 (1981) 5416-5422.
    • (1981) J. Chem. Phys. , vol.75 , pp. 5416-5422
    • Stanton, R.E.1
  • 26
    • 0000315509 scopus 로고
    • A dynamical damping scheme for converging molecular SCF calculations
    • M.C. Zerner and M. Hehenberger, A dynamical damping scheme for converging molecular SCF calculations. Chem. Phys. Lett. 62 (1979) 550-554.
    • (1979) Chem. Phys. Lett. , vol.62 , pp. 550-554
    • Zerner, M.C.1    Hehenberger, M.2


* 이 정보는 Elsevier사의 SCOPUS DB에서 KISTI가 분석하여 추출한 것입니다.