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  4. Pulay forces in density-functional theory with extended Hubbard functionals: From nonorthogonalized to orthogonalized manifolds
 
research article

Pulay forces in density-functional theory with extended Hubbard functionals: From nonorthogonalized to orthogonalized manifolds

Timrov, Iurii  
•
Aquilante, Francesco  
•
Binci, Luca  
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December 28, 2020
Physical Review B

We present a derivation of the exact expression for Pulay forces in density-functional theory calculations augmented with extended Hubbard functionals and arising from the use of orthogonalized atomic orbitals as projectors for the Hubbard manifold. The derivative of the inverse square root of the orbital overlap matrix is obtained as a closed-form solution of the associated Lyapunov (Sylvester) equation. The expression for the resulting contribution to the forces is presented in the framework of ultrasoft pseudopotentials and the projector-augmented-wave method and using a plane-wave basis set. We have benchmarked the present implementation with respect to finite differences of total energies for the case of NiO, finding excellent agreement. Owing to the accuracy of Hubbard-corrected density-functional theory calculations-provided the Hubbard parameters are computed for the manifold under consideration-the present work paves the way for systematic studies of solid-state and molecular transition-metal and rare-earth compounds.

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Type
research article
DOI
10.1103/PhysRevB.102.235159
Web of Science ID

WOS:000602843200003

Author(s)
Timrov, Iurii  
Aquilante, Francesco  
Binci, Luca  
Cococcioni, Matteo  
Marzari, Nicola  
Date Issued

2020-12-28

Publisher

AMER PHYSICAL SOC

Published in
Physical Review B
Volume

102

Issue

23

Article Number

235159

Subjects

Materials Science, Multidisciplinary

•

Physics, Applied

•

Physics, Condensed Matter

•

Materials Science

•

Physics

•

self-interaction

•

lda+u method

•

electronic-structure

•

parameters

•

pseudopotentials

•

implementation

•

potentials

•

spectra

•

la2cuo4

•

systems

Editorial or Peer reviewed

REVIEWED

Written at

EPFL

EPFL units
THEOS  
Available on Infoscience
January 17, 2021
Use this identifier to reference this record
https://infoscience.epfl.ch/handle/20.500.14299/174745
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