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Regensburg 2013 – scientific programme

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O: Fachverband Oberflächenphysik

O 5: Focussed Session: Frontiers of Electronic Structure Theory I (jointly with HL and TT)

O 5.6: Talk

Monday, March 11, 2013, 12:00–12:15, H36

RPA Correlation Potential in the Adiabatic Connection Fluctuation-Dissipation formalism — •Stefano de Gironcoli1, Nicola Colonna1, and Ngoc Linh Nguyen1,21Scuola Internazionale Superiore di Studi Avanzati (SISSA), via Bonomea 265, I-34136 Trieste, Italy — 2Theory and Simulation of Materials, École Polytechnique Fédérale de Lausanne (CH)

Calculations of correlation energies within 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]. However for several systems correlation energies may significantly depend about the choice of input single particle wavefunctions [2]. We derive an expression for 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 Beryllium dimer. In this case the self-consistent determination of RPA potential is crucial to determine the stability of the system which however results to be unstable toward dissociation in separated fragments.
[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).
[2] Huy-Viet Nguyen and G.Galli, J. Chem.Phys. 132, 044109 (2010).

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