Self-consistent calculations of correlation energies within the random phase approximation

ORAL

Abstract

Calculations of correlation energies within the the formally exact Adiabatic Connection Fluctuation-Dissipation (ACFD) formalism, within the Random Phase Approximation (RPA) for the exchange-correlation kernel, have been recently carried out for a number of isolated and condensed systems. The efficiency of such calculations has been greatly improved by exploiting iterative algorithms to diagonalize RPA dielectric matrices [1]. Unfortunately, for several systems, it has been found that RPA correlation energies may significantly depend about the choice of input single particle wavefunctions [2]. In this work, we derive an expression of the RPA self-consistent potential based on Density Functional Perturbation theory and we present self-consistent RPA calculations for weakly bound molecular dimers, including the controversial case of the Beryllium dimer. \\[4pt] [1] H.-V. Nguyen and S. de Gironcoli, Phys. Rev. B 79, 205114 (2009); H. F. Wilson, F. Gygi, and G. Galli, Phys. Rev. B 78, 113303 (2008). \\[0pt] [2] Huy-Viet Nguyen and G.Galli, J. Chem.Phys. 132, 044109 (2010).

*Work partly supported by DOE-scidac-e DE-FC02-06ER25777.

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Authors

  • Stefano de Gironcoli

    • International School for Advanced Studies (SISSA) and CNR-IOM DEMOCRITOS Simulation Center, via Bonomea 265, 34136 Trieste, Italy
    • International School for Advanced Studies (SISSA), via Bonomea 265 Trieste Italy
    • SISSA and CNR-IOM DEMOCRITOS,Trieste, Italy

  • Ngoc Linh Nguyen

    • International School for Advanced Studies (SISSA), via Bonomea 265 Trieste Italy
    • SISSA and CNR-IOM DEMOCRITOS,Trieste, Italy

  • Viet Huy Nguyen

    • University of California-Davis
    • UC Davis
    • University of California, Davis, USA

  • Giulia Galli

    • University of California, Davis
    • Department of Chemistry and Department of Physics, University of California at Davis, Davis, California, USA
    • Department of Chemistry \& Department of Physics, Unversity of California, Davis
    • Department of Chemistry and Department of Physics, UC Davis
    • UC Davis
    • University of California-Davis
    • Department of Chemistry and Department of Physics, University of California, Davis
    • Univeristy of California, Davis
    • University of California Davis, Davis, CA95616
    • University of California, Davis, USA