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Pulay forces in density-functional theory with extended Hubbard functionals: From nonorthogonalized to orthogonalized manifolds
- Source :
- Physical Review B
- Publication Year :
- 2020
- Publisher :
- arXiv, 2020.
-
Abstract
- 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.<br />Comment: 16 pages, 1 figure
- Subjects :
- Lyapunov function
pseudopotentials
self-interaction
electronic-structure
spectra
FOS: Physical sciences
02 engineering and technology
Orbital overlap
01 natural sciences
Condensed Matter - Strongly Correlated Electrons
Matrix (mathematics)
symbols.namesake
Atomic orbital
0103 physical sciences
010306 general physics
implementation
Basis set
Physics
parameters
Condensed Matter - Materials Science
la2cuo4
Strongly Correlated Electrons (cond-mat.str-el)
Finite difference
Materials Science (cond-mat.mtrl-sci)
021001 nanoscience & nanotechnology
Manifold
potentials
Classical mechanics
lda+u method
symbols
systems
Density functional theory
Condensed Matter::Strongly Correlated Electrons
0210 nano-technology
Subjects
Details
- Database :
- OpenAIRE
- Journal :
- Physical Review B
- Accession number :
- edsair.doi.dedup.....06122e919ff80a417f00e44780e959d5
- Full Text :
- https://doi.org/10.48550/arxiv.2010.13485