메뉴 건너뛰기




Volumn 120, Issue 23, 2004, Pages 10931-10941

Optimized Jastrow-Slater wave functions for ground and excited states: Application to the lowest states of ethene

Author keywords

[No Author keywords available]

Indexed keywords

CORRELATION METHODS; ELECTRONIC STRUCTURE; MATHEMATICAL MODELS; MOLECULAR DYNAMICS; MONTE CARLO METHODS; OPTIMIZATION; PARAMETER ESTIMATION;

EID: 3042644540     PISSN: 00219606     EISSN: None     Source Type: Journal    
DOI: 10.1063/1.1752881     Document Type: Article
Times cited : (94)

References (43)
  • 7
    • 84987111079 scopus 로고
    • R. L. Coldwell, Int. J. Quantum Chem., Symp. 11, 215 (1977); F. Mentch and J. B. Anderson, J. Chem. Phys. 80, 2675 (1984); C. J. Umrigar, K. G. Wilson, and J. W. Wilkins, Phys. Rev. Lett. 60, 1719 (1988).
    • (1977) Int. J. Quantum Chem., Symp. , vol.11 , pp. 215
    • Coldwell, R.L.1
  • 8
    • 36549097137 scopus 로고
    • R. L. Coldwell, Int. J. Quantum Chem., Symp. 11, 215 (1977); F. Mentch and J. B. Anderson, J. Chem. Phys. 80, 2675 (1984); C. J. Umrigar, K. G. Wilson, and J. W. Wilkins, Phys. Rev. Lett. 60, 1719 (1988).
    • (1984) J. Chem. Phys. , vol.80 , pp. 2675
    • Mentch, F.1    Anderson, J.B.2
  • 9
    • 0001073472 scopus 로고
    • R. L. Coldwell, Int. J. Quantum Chem., Symp. 11, 215 (1977); F. Mentch and J. B. Anderson, J. Chem. Phys. 80, 2675 (1984); C. J. Umrigar, K. G. Wilson, and J. W. Wilkins, Phys. Rev. Lett. 60, 1719 (1988).
    • (1988) Phys. Rev. Lett. , vol.60 , pp. 1719
    • Umrigar, C.J.1    Wilson, K.G.2    Wilkins, J.W.3
  • 10
    • 3042615148 scopus 로고    scopus 로고
    • note
    • If nonlocal pseudopotentials are used, the trial wave function including the Jastrow factor is used to localize the pseudopotential so that the DMC energy will depend on the Jastrow factor.
  • 15
    • 0037780883 scopus 로고
    • H.-J. Werner and P. J. Knowles, J. Chem. Phys. 82, 5053 (1985); A. Spielfiedel, N. G. Feautrier, P. R. Chambaud, and H. J. Werner, Chem. Phys. Lett. 183, 16 (1991); K. Docken and J. Hinze, J. Chem. Phys. 57, 4928 (1972).
    • (1985) J. Chem. Phys. , vol.82 , pp. 5053
    • Werner, H.-J.1    Knowles, P.J.2
  • 17
    • 36849099559 scopus 로고
    • H.-J. Werner and P. J. Knowles, J. Chem. Phys. 82, 5053 (1985); A. Spielfiedel, N. G. Feautrier, P. R. Chambaud, and H. J. Werner, Chem. Phys. Lett. 183, 16 (1991); K. Docken and J. Hinze, J. Chem. Phys. 57, 4928 (1972).
    • (1972) J. Chem. Phys. , vol.57 , pp. 4928
    • Docken, K.1    Hinze, J.2
  • 31
    • 3042604461 scopus 로고    scopus 로고
    • F. Schautz, F. Buda, and C. Filippi (unpublished)
    • F. Schautz, F. Buda, and C. Filippi (unpublished).
  • 32
    • 3042559636 scopus 로고    scopus 로고
    • note
    • 2 directly along the lines of variance minimization. This approach would avoid to compute and to invert the covariance matrix in Eq. (9).
  • 33
    • 3042652927 scopus 로고    scopus 로고
    • note
    • We assume that the Jastrow factor does not introduce linear dependencies among the variational parameters.
  • 35
    • 11644283699 scopus 로고
    • Ab Initio Methods in Quantum Chemistry, Part II, edited by K. P. Lawley (Wiley, New York)
    • R. Shepard, in Ab Initio Methods in Quantum Chemistry, Part II, Advances in Chemical Physics LXIX, edited by K. P. Lawley (Wiley, New York, 1987), p. 69.
    • (1987) Advances in Chemical Physics LXIX , pp. 69
    • Shepard, R.1
  • 38
    • 3042606182 scopus 로고    scopus 로고
    • note
    • CHAMP is a quantum Monte Carlo program package written by C. J. Umrigar and C. Filippi with contributions from F. Schautz (unpublished).
  • 39
    • 0000749144 scopus 로고    scopus 로고
    • C. Filippi and C. J. Umrigar, J. Chem. Phys. 105, 213 (1996); the Jastrow factor is adapted to deal with pseudoatoms.
    • (1996) J. Chem. Phys. , vol.105 , pp. 213
    • Filippi, C.1    Umrigar, C.J.2


* 이 정보는 Elsevier사의 SCOPUS DB에서 KISTI가 분석하여 추출한 것입니다.