Hubbard parameters from density-functional perturbation theory

Iurii Timrov, Nicola Marzari, and Matteo Cococcioni
Phys. Rev. B 98, 085127 – Published 16 August 2018

Abstract

We present a transparent and computationally efficient approach for the first-principles calculation of Hubbard parameters from linear-response theory. This approach is based on density-functional perturbation theory and the use of monochromatic perturbations. In addition to delivering much improved efficiency, the present approach makes it straightforward to calculate automatically these Hubbard parameters for any given system, with tight numerical control on convergence and precision. The effectiveness of the method is showcased in three case studies—Cu2O, NiO, and LiCoO2—and by the direct comparison with finite differences in supercell calculations.

  • Figure
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  • Received 4 May 2018
  • Revised 27 July 2018

DOI:https://doi.org/10.1103/PhysRevB.98.085127

©2018 American Physical Society

Physics Subject Headings (PhySH)

Condensed Matter, Materials & Applied Physics

Authors & Affiliations

Iurii Timrov, Nicola Marzari, and Matteo Cococcioni

  • Theory and Simulation of Materials (THEOS) and National Centre for Computational Design and Discovery of Novel Materials (MARVEL), École Polytechnique Fédérale de Lausanne (EPFL), CH-1015 Lausanne, Switzerland

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Issue

Vol. 98, Iss. 8 — 15 August 2018

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