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  4. Self-consistent Hubbard parameters from density-functional perturbation theory in the ultrasoft and projector-augmented wave formulations
 
research article

Self-consistent Hubbard parameters from density-functional perturbation theory in the ultrasoft and projector-augmented wave formulations

Timrov, Iurii  
•
Marzari, Nicola  
•
Cococcioni, Matteo  
January 29, 2021
Physical Review B

The self-consistent evaluation of Hubbard parameters using linear-response theory is crucial for quantitatively predictive calculations based on Hubbard-corrected density-functional theory. Here, we extend a recently introduced approach based on density-functional perturbation theory (DFPT) for the calculation of the onsite Hubbard U to also compute the intersite Hubbard V. DFPT allows us to reduce significantly computational costs, improve numerical accuracy, and fully automate the calculation of the Hubbard parameters by recasting the linear response of a localized perturbation into an array of monochromatic perturbations that can be calculated in the primitive cell. In addition, here we generalize the entire formalism from norm-conserving to ultrasoft and projector-augmented wave formulations, and to metallic ground states. After benchmarking DFPT against the conventional real-space Hubbard linear response in a supercell, we demonstrate the effectiveness of the present extended Hubbard formulation in determining the equilibrium crystal structure of LixMnPO4 (x = 0, 1) and the subtle energetics of Li intercalation.

  • Details
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Type
research article
DOI
10.1103/PhysRevB.103.045141
Web of Science ID

WOS:000613141300003

Author(s)
Timrov, Iurii  
Marzari, Nicola  
Cococcioni, Matteo  
Date Issued

2021-01-29

Publisher

AMER PHYSICAL SOC

Published in
Physical Review B
Volume

103

Issue

4

Article Number

045141

Subjects

Materials Science, Multidisciplinary

•

Physics, Applied

•

Physics, Condensed Matter

•

Materials Science

•

Physics

•

strongly correlated systems

•

ab-initio

•

electronic-structure

•

lda+u method

•

pseudopotentials

•

spectra

•

model

•

dynamics

•

la2cuo4

•

metals

Editorial or Peer reviewed

REVIEWED

Written at

EPFL

EPFL units
THEOS  
Available on Infoscience
March 26, 2021
Use this identifier to reference this record
https://infoscience.epfl.ch/handle/20.500.14299/176307
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