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In this paper, we obtain the double ionization energy spectra and the two-electron distribution functions from the first principles evaluating the ladder diagrams up to the infinite order (T-matrix) and discuss the short-range electron correlations. The T-matrix, which describes the multiple scattering between electrons (or holes), can accurately represent the short-range repulsive Coulomb interaction. The double ionization energy spectra calculated for the CO2 molecule agree with the corresponding experiments very well. And the two-electron distribution function obtained from the T-matrix clearly shows ‘‘Coulomb hole’’ due to the avoidance of the antiparallel spin electrons confined in a small region. [doi:10.2320/matertrans.48.638]

Short-Range Electron Correlations of CO<SUB>2</SUB> Molecule by First Principles <I>T</I>-Matrix Calculations