Cross-entropy minimization for refinement of Gaussian basis sets

Gadre, Shridhar R. ; Kulkarni, Sudhir A. ; Shrivastava, Indira H. (1990) Cross-entropy minimization for refinement of Gaussian basis sets Chemical Physics Letters, 166 (4). pp. 445-451. ISSN 0009-2614

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Information theoretic techniques have been applied for the refinement of Gaussian basis sets. A refined distribution has been obtained by cross-entropy minimization starting from a near Hartree-Fock quality density distribution. For this purpose, the Kullback-Leibler cross-entropy, S[ρ|ρ0]=∫ρ(r)ln[ρ(r)/ρ0(r)] dr, has been minimized subject to exact, theoretical or experimental, second moment constraints in position and momentum spaces. Here, ρ0 is the starting density distribution and ρ is the corresponding refined one. The procedure has been applied to hydrogen, helium, lithium and beryllium atoms as test cases. Nearly all moments (-2 through 4), in coordinate as well as momentum spaces have improved over the original ones at an average worsening of the total energy by a mere 0.04%.

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Deposited On:04 Nov 2010 05:06
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