Ab initio self-consistent total-energy calculations within the EXX/RPA formalism

Ngoc Linh Nguyen, Nicola Colonna, and Stefano de Gironcoli
Phys. Rev. B 90, 045138 – Published 28 July 2014

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.

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  • Received 2 June 2014
  • Revised 10 July 2014

DOI:https://doi.org/10.1103/PhysRevB.90.045138

©2014 American Physical Society

Authors & Affiliations

Ngoc Linh Nguyen1,*, Nicola Colonna2, and Stefano de Gironcoli2,3

  • 1Theory and Simulations of Materials (THEOS) and National Center for Computational Design and Discovery of Novel Materials (MARVEL), École Polytechnique Fédérale de Lausanne, 1015 Lausanne, Switzerland
  • 2Scuola Internazionale Superiore di Studi Avanzati (SISSA), via Bonomea 265, I-34136 Trieste, Italy
  • 3CNR-IOM Democritos, via Bonomea 265, I-34136 Trieste, Italy

  • *linh.nguyen@epfl.ch

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Issue

Vol. 90, Iss. 4 — 15 July 2014

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