Abstract
In his contribution to this volume,1 Paldus provides an excellent introduction and overview for the unitary group approach (UGA) to the many-electron correlation problem. In an earlier review2 he has given a comprehensive account of the historical and mathematical background of this approach and has provided a rigorous presentation of many of its aspects. Many additional facets of UGA and its relationship to other approaches have been explored in detail in his other publications on this subject. 3–12 In the present contribution we shall rely extensively on these papers, and particularly on the reviews in References 1 and 2, to provide the background and mathematical rigor, and shall focus primarily on a largely intuitive presentation of a particular form and mode of application of UGA13–27 which has come to be known as the graphical unitary group approach (GUGA).15–23
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References
J. Paldus,.this volume.
J. Paldus, in Theonetícal Chemistisy: Advances and Peispectives, Vol. 2, edited by H. Eyring and D. Henderson ( Academic Press, New York, 1976 ), p. 131.
J. Paldus, J. Chem. Phys. 61, 5321 (1974).
J. Paldus, Int. J. Quantum Chem. Symp. 9, 165 (1975).
J. Paldus, Phys. Rev. A 14, 1620 (1976).
J. Paldus, in Etecttanz in Finite and InsinLte. Stnuctuneb, edited by P. Phariseau and L. Scheire ( Plenum, New York, 1977 ), p. 411.
J. Paldus, in Group Theoneicae Method in Phyaíca, edited by W. Beiglböck, A. Böhm, and E. Takasugi ( Springer Verlag, New York, 1979 ), p. 51.
P.E.S. Wormer and J. Paldus, Int. J. Quantum Chem. 16, 1307 (1979).
J. Paldus and P.E.S. Wormer, Int. J. Quantum Chem. 16, 1321 (1979).
P.E.S. Wormer and J. Paldus, Int. J. Quantum Chem. (in press).
J. Paldus and M. J. Boyle, Physica Scripta 21, 295 (1980).
J. Paldus: Pioceedings ob the Daiesbuiy Study Weekend, 17–18 November, 1979, edited by M. F. Guest and S. Wilson ( Science Research Council, Daresbury Laboratory, Warrington, England, 1980 ), p. 40.
I. Shavitt, Int. J. Quantum Chem. Symp. 11, 131 (1977).
I. Shavitt, Int. J. Quantum Chem. Symp. 12, 5 (1978).
I. Shavitt, Chem. Phys. Lett. 63, 421 (1979).
I. Shavitt, in Election Coiielation: Proceedings ob the Daiesbusy Study Weekend, 17–18 Novembers, 1979, edited by M. F. Guest and S. Wilson (Science Research Council, Daresbury Laboratory, Warrington, England, 1980 ), p. 60.
I. Shavitt, New Methods in Computational Quantum Chemistry and Their Application on Modern Super-Computers,“ Report to the National Aeronautics and Space administration (Battelle, Columbus Laboratories, Columbus, Ohio, June 29, 1979 ).
I. Shavitt and G. J. Born, “Unitary Group Methods for the Electron Correlation Problem,” Report to the National Science Foundation (Battelle, Columbus Laboratories, Columbus, Ohio, February, 1980 ).
B. R. Brooks and H. F. Schaefer III, J. Chem. Phys. 70, 5092 (1979).
B. R. Brooks, W. D. Laidig, P. Saxe, N. C. Handy, and H. F. Schaefer III, Physica Scripta 21, 312 (1980).
B. R. Brooks, W. D. Laidig, P. Saxe, and H. F. Schaefer III, J. Chem. Phys. 72, 3837 (1980).
B. R. Brooks, W. D. Laidig, P. Saxe, J. D. Goddard, Y. Yamaguchi, and H. F. Schaefer III, J. Chem. Phys. 72, 4652 (1980).
B. R. Brooks, W. D. Laidig, P. Saxe, J. D. Goddard, and H. F. Schaefer III, this vo-ume.
P.E.M. Siegbahn, J. Chem. Phys. 70, 5391 (1979).
P.E.M. Siegbahn, J. Chem. Phys. 72, 1647 (1980).
P.E.M. Siegbahn, this volume.
N. C. Handy, in Election Coiielation: Pioceedings ob the Daiesbuiy Study Weekend, 17–18 November, 1979, edited by M. F. Guest and S. Wilson ( Science Research Council, Daresbury Laboratory, Warrington, England, 1980 ), p. 78.
F. Harary,Giaph Theory ( Addison-Wesley, Reading, Mass., 1969 ).
F. Harary, in Giaph Theory and Theoietical Physics, edited by F. Harary (Academic Press, New York, 1967), Chap. 1.
A. Kaufman, Giaphs, Dynamic Piogiamming, and Finite Games ( Academic Press, New York, 1967 ).
B. O. Roos and P.E.M. Siegbahn, in Methods of Electionic Structurc Theory, edited by H. F. Schaefer III ( Plenum, New York, 1977 ), p. 277.
I. Shavitt, in Method of Ececttsonac Structure Theory, edited by H. F. Schaefer III ( Plenum, New York, 1977 ), p. 189.
M. Moshinsky, Gnoup Theany and the Many-Body Pnab.tem ( Gordon and Breach, New York, 1968 ).
W. G. Harter and C. W. Patterson, A Unitary Gioup Calcueu bon Electionic Oibitals ( Springer Verlag, Berlin, 1976 ).
A. Bunge, J. Chem. Phys. 53, 20 (1970).
C. F. Bender and H. F. Schefer III, J. Chem. Phys. 55, 4798 (1971).
A. D. McLean and B. Liu, J. Chem. Phys. 58, 1066 (1973).
F. A. Matsen, Adv. Quantum Chem. 11, 223 (1978).
J. Paldus and M. J. Boyle, Phys. Rev. A (tin pne46); M. J. Boyle and J. Paldus, Phys. Rev. A (tin pAes).
J.-F. Gouyet, R. Schranner, and T. H. Seligman, J. Phys. A 8, 285 (1975).
G.W.F. Drake and M. Schlesinger, Phys. Rev. A 15, 1990 (1977).
F. Sasaki, in Pnogneois Report XI ob the Rezecvuch Group on Atomt and Mo.Secuweh (Department of Physics,Ochanomizu University, Tokyo, March 1978 ).
I. Shavitt and J. Paldus, to be published.
M. Yoshimine, J. Comput. Phys. 11, 449 (1973).
B. Roos, Chem. Phys. Lett. 15, 153 (1972).
R. J. Buenker, S. D. Peyerimhoff, and W.Butscher, Mol. Phys. 35, 771 (1978).
C. R. Sarma and S. Rettrup, Theor. Chim. Acta 46, 63 (1977);
S. Rettrup and C. R. Sarma, Theor. Chim. Acta 46, 73 (1977).
M. J. Downward and M. A. Robb, Theor. Chim. Acta 46, 129 (1977).
P.J.A. Ruttink, Theor. Chim. Acta 49, 223 (1978).
D. Hegarty and M. A. Robb, Mol. Phys. 38, 1795 (1979).
W. D. Laidig, P. Saxe, and H. F. Schaefer III, J. Chem. Phys. 73, 1765 (1980).
D. E. Knuth, The Ant ob Computer Puglamming, Vol. 3 ( Addison-Wesley, Reading, Mass., 1973 ).
C. Moler and I. Shavitt, editors, Numeilcal Algonithms in Chemistiy: Algebiaic Methods. (Workshop Report, National Resource for Computation in Chemistry, Lawrence Berkeley Laboratory, University of California, Berkeley, Cal., 1978 ).
J. D. Louck, Am. J. Phys. 38, 3 (1970).
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Shavitt, I. (1981). The Graphical Unitary Group Approach and Its Application to Direct Configuration Interaction Calculations. In: Hinze, J. (eds) The Unitary Group for the Evaluation of Electronic Energy Matrix Elements. Lecture Notes in Chemistry, vol 22. Springer, Berlin, Heidelberg. https://doi.org/10.1007/978-3-642-93163-5_2
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DOI: https://doi.org/10.1007/978-3-642-93163-5_2
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