Abstract
A new variational approach is introduced for the calculation of correlation energies of molecules. It is based on the local character of the correlated electron motion. Based on the approach we calculate correlation energies for simple systems. These include various Hubbard models as well as a model of the H6-ring for which exact results are available. Our finding is that the proposed approach appears to be simpler and more economical for numerical work than conventional CI-methods. More than 90% of the correlation energy is obtained in all cases considered.
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Pople, J.A., Nesbet, R.K.: JCP22, 571 (1954)
Sinanoglu, O.: JCP36, 706, 3198 (1962) Nesbet, R.K.: PR109, 1632 (1958);175, 2 (1968); A3, 87 (1971)
Kutzelnigg, W.: Forschr. Chem. Forschg.41, 31 (1973)
Meyer, W.: JCP38, 1017 (1973) Ahlrichs, R., Lischka, H., Staemmler, V., Kutzelnigg, W.: JCP62, 1227 (1975)
Gutzwiller, M.C.: PRL10, 159 (1963); PR134, 923 (1964);137, 1726 (1965)
Bernasconi, J.: Phys. Kondens. Materie14, 225 (1972) Chao, K.A., PRL35, 741 (1975); Sol. State Comm.14, 525 (1974) Ogawa, T., Kanda, K., Matsubara, T.: Prog. Theor. Phys.53, 614 (1975) Brinkmann, W.F., Rice, T.M.: PR B2, 1324 (1970)
Mattheiss, L.F.: PR123, 1209 (1961)
Hubbard, J.: Proc. Roy. Soc. A276, 238 (1963), A281, 401 (1964)
Slater, J.C.: Quantum Theory of Molecules and Solids, McGraw-Hill, Vol. 1, p. 60–71 (1963)
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Stollhoff, G., Fulde, P. A local approach to the computation of correlation energies of molecules. Z Physik B 26, 257–262 (1977). https://doi.org/10.1007/BF01312932
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DOI: https://doi.org/10.1007/BF01312932