메뉴 건너뛰기




Volumn 98, Issue 20, 2000, Pages 1639-1658

What correlation effects are covered by density functional theory?

Author keywords

[No Author keywords available]

Indexed keywords

COMPUTER SIMULATION; MOLECULAR ORIENTATION; MOLECULAR PHYSICS; PROBABILITY DENSITY FUNCTION; QUANTUM THEORY; VAN DER WAALS FORCES;

EID: 0034693474     PISSN: 00268976     EISSN: 13623028     Source Type: Journal    
DOI: 10.1080/00268970009483369     Document Type: Article
Times cited : (64)

References (48)
  • 3
    • 0003569570 scopus 로고
    • Oxford University Press, For reviews on DFT methods, see, e.g.; Labanoswski, J. K., and Andzelm, J. W., 1990, Density Functional Methods in Chemistry (Heidelberg: Springer-Verlag); Seminario, J. M., and Politzer, P. 1995, Modem Density Functional Theory—A Tool For Chemistry (Amsterdam: Elsevier); Chong, D. P., 1997, Recent Advances in Density Functional Methods, Part II (Singapore: World Scientific); Dobson, D. F., Vignale, G. and Das, M. P., 1998, Electronic Density Functional Theory, Recent Progress and New Directions (New York: Plenum Press); Löwdin, P.-O., 1980, Density Functional Theory (New York: Academic Press)
    • Parr, R. G., and Yang, W., 1989. Density-Functional Theory of Atoms and Molecules Oxford University Press. For reviews on DFT methods, see, e.g.; Labanoswski, J. K., and Andzelm, J. W., 1990, Density Functional Methods in Chemistry (Heidelberg:Springer-Verlag); Seminario, J. M., and Politzer, P. 1995, Modem Density Functional Theory—A Tool For Chemistry (Amsterdam:Elsevier); Chong, D. P., 1997, Recent Advances in Density Functional Methods, Part II (Singapore:World Scientific); Dobson, D. F., Vignale, G. and Das, M. P., 1998, Electronic Density Functional Theory, Recent Progress and New Directions (New York:Plenum Press); Löwdin, P.-O., 1980, Density Functional Theory (New York:Academic Press).
    • (1989) Density-Functional Theory of Atoms and Molecules
    • Parr, R.G.1    Yang, W.2
  • 4
    • 0003849456 scopus 로고    scopus 로고
    • Washington, DC: American Chemical Society, see, e.g.; Joubert, D., 1997, Density Functional: Theory and Applications (Heidelberg: Springer-Verlag); Gill, P., 1998, Encyclopedia of Computational Chemistry, Vol. 1, edited by Schleyer, P. v. R., Allinger, N. L., Clark, T., Gasteiger, J., Kollman, P. A., Schaefer III, H. F., Schreiner, P. R. (Chichester, UK: Wiley); and references therein. See also Kraka, E., Sosa, C. P., and Cremer, D., 1996, Chem. Phys. Lett.260, 43; Gutbrod, R., Kraka, E., Schindler, R. N. and Cremer, D., 1997, J. Amer. chem. Soc119, 7330; Gräfenstein, J., Kraka, E. and Cremer, D., 1998, Chem. Phys. Lett.288, 593; D. Cremer, E. Kraka, and P. G. Szalay, 1998, Chem. Phys. Lett.292, 97; Gräfenstein, J., Hjerpe, A., Kraka, E. and Cremer, D., 2000, J. phys. Chem. A104, 1748; Kraka, E. and Cremer, D., 2000, J. Amer. chem. Soc, in press
    • Laird, B. B., Ross, R. B., and Ziegler, T., 1996. Chemical Applications of Density Functional Theory Washington, DC:American Chemical Society. see, e.g.; Joubert, D., 1997, Density Functional:Theory and Applications (Heidelberg:Springer-Verlag); Gill, P., 1998, Encyclopedia of Computational Chemistry, Vol. 1, edited by Schleyer, P. v. R., Allinger, N. L., Clark, T., Gasteiger, J., Kollman, P. A., Schaefer III, H. F., Schreiner, P. R. (Chichester, UK:Wiley); and references therein. See also Kraka, E., Sosa, C. P., and Cremer, D., 1996, Chem. Phys. Lett.260, 43; Gutbrod, R., Kraka, E., Schindler, R. N. and Cremer, D., 1997, J. Amer. chem. Soc119, 7330; Gräfenstein, J., Kraka, E. and Cremer, D., 1998, Chem. Phys. Lett.288, 593; D. Cremer, E. Kraka, and P. G. Szalay, 1998, Chem. Phys. Lett.292, 97; Gräfenstein, J., Hjerpe, A., Kraka, E. and Cremer, D., 2000, J. phys. Chem. A104, 1748; Kraka, E. and Cremer, D., 2000, J. Amer. chem. Soc, in press.
    • (1996) Chemical Applications of Density Functional Theory
    • Laird, B.B.1    Ross, R.B.2    Ziegler, T.3
  • 6
    • 0001168806 scopus 로고    scopus 로고
    • Schleyer P.V.R., Allinger N.L., Clark T., Gasteiger J., Kollman P.A., Schaefer III H.F., Schreiner P.R., (eds), Chichester: Wiley, For a recent review see
    • Cremer, D., 1998. Encyclopedia of Computational Chemistry Edited by:Schleyer, P. v. R., Allinger, N. L., Clark, T., Gasteiger, J., Kollman, P. A., Schaefer, H. F., III and Schreiner, P. R., Vol. 3, 1706Chichester:Wiley. For a recent review see
    • (1998) Encyclopedia of Computational Chemistry , vol.3 , pp. 1706
    • Cremer, D.1
  • 7
    • 0000111526 scopus 로고    scopus 로고
    • Schleyer P.V.R., Allinger N.L., Clark T., Gasteiger T., Kollman P.A., Schaefer III H.F., Schreiner P.R., (eds), Chichester: Wiley, For a recent review see
    • Gauss, J., 1998. Encyclopedia of Computational Chemistry Edited by:Schleyer, P. v. R., Allinger, N. L., Clark, T., Gasteiger, T., Kollman, P. A., Schaefer, H. F., III and Schreiner, P. R., Vol. 1, 615Chichester:Wiley. For a recent review see
    • (1998) Encyclopedia of Computational Chemistry , vol.1 , pp. 615
    • Gauss, J.1
  • 8
    • 0001925878 scopus 로고
    • Lipkowitz K.B., Boyd D.B., (eds), Weinheim: VCH, Cremer, D. and Zhi He, 1997, Conceptual Perspectives in Quantum Chemistry, Vol. III, edited by Calais, J.-L. and Kryuachko, E. (Dordrecht: Kluwer) p. 239
    • Bartlett, R. J., and Stanton, J. F., 1994. Reviews in Computational Chemistry Edited by:Lipkowitz, K. B., and Boyd, D. B., Vol. 5, 65Weinheim:VCH. Cremer, D. and Zhi He, 1997, Conceptual Perspectives in Quantum Chemistry, Vol. III, edited by Calais, J.-L. and Kryuachko, E. (Dordrecht:Kluwer) p. 239.
    • (1994) Reviews in Computational Chemistry , vol.5 , pp. 65
    • Bartlett, R.J.1    Stanton, J.F.2
  • 9
    • 0011742858 scopus 로고
    • Lawley K.P., (ed), New York: Wiley, Szalay, P. G. and Bartlett, R. J. 1983, Chem. Phys. Lett.214, 481; Szalay, P. G., 1997, Modern Ideas in Coupled-Cluster Methods, edited by Bartlett, R. J. (Singapore: World Scientific) p. 81
    • Werner, H.-J., 1987. Ab Initio Methods in Quantum Chemistry Edited by:Lawley, K. P., Vol. II, 1New York:Wiley. Szalay, P. G. and Bartlett, R. J. 1983, Chem. Phys. Lett.214, 481; Szalay, P. G., 1997, Modern Ideas in Coupled-Cluster Methods, edited by Bartlett, R. J. (Singapore:World Scientific) p. 81.
    • (1987) Ab Initio Methods in Quantum Chemistry , vol.2 , pp. 1
    • Werner, H.-J.1
  • 11
    • 0030123577 scopus 로고    scopus 로고
    • D. Cremer, and Z. He, 1997, J. molec. Struct. Theochem398–399, 7
    • Cremer, D., and He, Z., 1996. J. phys. Chem., 100:6173 D. Cremer, and Z. He, 1997, J. molec. Struct. Theochem398–399, 7.
    • (1996) J. phys. Chem. , vol.100 , pp. 6173
    • Cremer, D.1    He, Z.2
  • 20
    • 0002851019 scopus 로고
    • Ziesche P., Eschrig H., (eds), Berlin: Akademie-Verlag, Perdew, J. P. and Wang, Y., 1992, Phys. Rev. B45, 13 244; Perdew, J. P. and Wang, Y., 1992, Phys. Rev. B45, 13244
    • Perdew, J. P., 1991. Electronic Structure of Solids '91 Edited by:Ziesche, P., and Eschrig, H., 11Berlin:Akademie-Verlag. Perdew, J. P. and Wang, Y., 1992, Phys. Rev. B45, 13 244; Perdew, J. P. and Wang, Y., 1992, Phys. Rev. B45, 13244.
    • (1991) Electronic Structure of Solids '91 , pp. 11
    • Perdew, J.P.1
  • 35
    • 45449123708 scopus 로고
    • Reed, A. E. and Weinhold, F., 1983, J. chem. Phys.78, 4066; Reed, A. E., Curtiss, L. A. and Weinhold, F., 1988, Chem. Rev.88, 899
    • Carpenter, J. E., and Weinhold, F., 1988. J. molec. Struct. Theochem, 169:41 Reed, A. E. and Weinhold, F., 1983, J. chem. Phys.78, 4066; Reed, A. E., Curtiss, L. A. and Weinhold, F., 1988, Chem. Rev.88, 899.
    • (1988) J. molec. Struct. Theochem , vol.169 , pp. 41
    • Carpenter, J.E.1    Weinhold, F.2
  • 39
    • 85024061321 scopus 로고
    • Aces II, Quantum Theory Project, University of Florida; see also Stanton, J. F., Gauss, J., Watts, J. D., Lauderdale, W. J. and Bartlett, R. J., 1992, Intl J. Quantum Chem. Symp.26, 879
    • Stanton, J. F., Gauss, J., Watts, J. D., Lauderdale, W. J., and Bartlett, R. J., 1992. Aces II, Quantum Theory Project, University of Florida; see also Stanton, J. F., Gauss, J., Watts, J. D., Lauderdale, W. J. and Bartlett, R. J., 1992, Intl J. Quantum Chem. Symp.26, 879.
    • (1992)
    • Stanton, J.F.1    Gauss, J.2    Watts, J.D.3    Lauderdale, W.J.4    Bartlett, R.J.5
  • 40
    • 0000491697 scopus 로고
    • Adv. Quantum Chem.14, 63; Bader, R. F. W., 1981, The Force Concept in Chemistry, edited by Deb, B. M. (New York: Van Nostrand Reinhold) p. 39
    • Bader, R. F. W., and Nguyen-Dang, T. T., 1981. Rep. Progr. Phys., 44:893 Adv. Quantum Chem.14, 63; Bader, R. F. W., 1981, The Force Concept in Chemistry, edited by Deb, B. M. (New York:Van Nostrand Reinhold) p. 39.
    • (1981) Rep. Progr. Phys. , vol.44 , pp. 893
    • Bader, R.F.W.1    Nguyen-Dang, T.T.2
  • 41
    • 85024075898 scopus 로고
    • Ph.D. thesis, Cologne
    • Kraka, E., 1985. Ph.D. thesis, Cologne.
    • (1985)
    • Kraka, E.1
  • 42
    • 0011178211 scopus 로고
    • Green, S., 1971, Chem. Phys.54, 827; F. P. Billingsley, H. Krauss, and M. Krauss, 1974, J. chem. Phys.60, 4130; Kirby-Docken, K., and Liu, B., 1977, J. chem. Phys.66, 4309; Jasien, P. G., and Dykstra, C. E., 1985, Intl J. Quantum Chem.28, 411; Jaquet, R., Kutzelnigg, W., and Staemmler, V., 1980, Theoret. Chim. Acta54, 205
    • Siu, A. K., and Davidson, E. F., 1970. Intl J. Quantum Chem., 4:233 Green, S., 1971, Chem. Phys.54, 827; F. P. Billingsley, H. Krauss, and M. Krauss, 1974, J. chem. Phys.60, 4130; Kirby-Docken, K., and Liu, B., 1977, J. chem. Phys.66, 4309; Jasien, P. G., and Dykstra, C. E., 1985, Intl J. Quantum Chem.28, 411; Jaquet, R., Kutzelnigg, W., and Staemmler, V., 1980, Theoret. Chim. Acta54, 205.
    • (1970) Intl J. Quantum Chem. , vol.4 , pp. 233
    • Siu, A.K.1    Davidson, E.F.2
  • 43
    • 84984038295 scopus 로고
    • Sadley, A. J., 1978, Theoret. Chim. Acta47, 205
    • Krishnan, R., and Pople, J. A., 1981. Intl J. Quantum Chem., 20:1067 Sadley, A. J., 1978, Theoret. Chim. Acta47, 205.
    • (1981) Intl J. Quantum Chem. , vol.20 , pp. 1067
    • Krishnan, R.1    Pople, J.A.2
  • 44
    • 4243792362 scopus 로고
    • Watts, J., Trucks, G. W., and Bartlett, R. J., 1989, Chem. Phys. Lett.157, 359
    • Scuseria, G. E., and Schaefer, H. F., III. 1988. Chem. Phys. Lett., 148:205 Watts, J., Trucks, G. W., and Bartlett, R. J., 1989, Chem. Phys. Lett.157, 359.
    • (1988) Chem. Phys. Lett. , vol.148 , pp. 205
    • Scuseria, G.E.1    Schaefer, H.F.2
  • 45
    • 85024033753 scopus 로고    scopus 로고
    • unpublished results
    • Cremer, D., and Kraka, E., unpublished results.
    • Cremer, D.1    Kraka, E.2
  • 46
  • 47
    • 37549004997 scopus 로고
    • Hobza, P., Sponer, J., and Reschel, T., 1995, J. comput. Chem.16, 1315; Ruiz, E., Salahub, D. R., and Vela, A., 1995, J. Amer. chem. Soc.117, 1141
    • Kristyan, S., and Pulay, P., 1994. Chem. Phys. Lett., 229:175 Hobza, P., Sponer, J., and Reschel, T., 1995, J. comput. Chem.16, 1315; Ruiz, E., Salahub, D. R., and Vela, A., 1995, J. Amer. chem. Soc.117, 1141.
    • (1994) Chem. Phys. Lett. , vol.229 , pp. 175
    • Kristyan, S.1    Pulay, P.2


* 이 정보는 Elsevier사의 SCOPUS DB에서 KISTI가 분석하여 추출한 것입니다.