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A variational density matrix approach with nonlocal effective potential

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Abstract

We show that using the Colle–Salvetti correlation-energy functional (Colle and Salvetti in Theoret Chim Acta 37:329, 1975) in the Hartree–Fock-type procedure suggested by Kohn and Sham (Phys Rev 140:A1133PR, 1965), one can calculate quite accurately electronic properties of systems in which the “dynamical” correlation energy is dominant. We compare our results with those obtained by Grabo and Gross (Chem Phys Lett 240:141, 1995) using the optimized effective potential method, and we discuss characteristics and advantages of our procedure.

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Acknowledgment

Financial support from MURST-PRIM 2006 is gratefully acknowledged.

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Authors and Affiliations

  1. Dipartimento di Chimica Applicata e Scienza dei Materiali, Università di Bologna, via del Lazzaretto 15/5, 40136, Bologna, Italy

    Renato Colle

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  1. Renato Colle
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Correspondence to Renato Colle.

Additional information

Dedicated to the memory of Professor Oriano Salvetti and published as part of the Salvetti Memorial Issue.

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Colle, R. A variational density matrix approach with nonlocal effective potential. Theor Chem Acc 123, 183–187 (2009). https://doi.org/10.1007/s00214-009-0515-2

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