Ab initio self-consistent total-energy calculations within the EXX/RPA formalism (Articolo in rivista)

Type
Label
  • Ab initio self-consistent total-energy calculations within the EXX/RPA formalism (Articolo in rivista) (literal)
Anno
  • 2014-01-01T00:00:00+01:00 (literal)
Http://www.cnr.it/ontology/cnr/pubblicazioni.owl#doi
  • 10.1103/PhysRevB.90.045138 (literal)
Alternative label
  • Ngoc Linh Nguyen; Colonna, Nicola; de Gironcoli, Stefano (2014)
    Ab initio self-consistent total-energy calculations within the EXX/RPA formalism
    in Physical review. B, Condensed matter and materials physics
    (literal)
Http://www.cnr.it/ontology/cnr/pubblicazioni.owl#autori
  • Ngoc Linh Nguyen; Colonna, Nicola; de Gironcoli, Stefano (literal)
Http://www.cnr.it/ontology/cnr/pubblicazioni.owl#numeroVolume
  • 90 (literal)
Rivista
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  • 10 (literal)
Http://www.cnr.it/ontology/cnr/pubblicazioni.owl#numeroFascicolo
  • 4 (literal)
Note
  • ISI Web of Science (WOS) (literal)
Http://www.cnr.it/ontology/cnr/pubblicazioni.owl#affiliazioni
  • Ecole Polytechnique Federale de Lausanne; Ecole Polytechnique Federale de Lausanne; International School for Advanced Studies; CNR IOM Democritos (literal)
Titolo
  • Ab initio self-consistent total-energy calculations within the EXX/RPA formalism (literal)
Abstract
  • Calculations of exact-exchange (EXX) and random phase approximation (RPA)-correlation energies within the formally exact adiabatic connection fluctuation-dissipation theorem formalism have recently been carried out for a number of isolated and condensed systems. Unfortunately, most of the applications have been done in a non-self-consistent procedure, and for several systems it has been found that RPA correlation energies may significantly depend on the choice of input single-particle wave functions. In this work, we develop an efficient approach to compute the EXX/RPA total energy self-consistently. We derive an expression for the RPA self-consistent potential based on the density functional perturbation theory and dielectric matrix approaches and implemented it within the plane-wave pseudopotential framework. The efficiency of this approach is greatly improved by exploiting an iterative procedure to compute the inverted Kohn-Sham density-density response function. We apply our implementation to study the binding energy curves and the structural properties of rare gasses such as Ar and Kr and alkaline-earth Be dimers. In addition, the EXX and RPA-correlation potentials of these systems at different dissociation distances are analyzed. (literal)
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