Self-consistent DFT+U method for real-space time-dependent density functional theory calculations

Abstract

We implemented various DFT+U schemes, including the ACBN0 self-consistent density-functional version of the DFT+U method [Phys. Rev. X 5, 011006 (2015)] within the massively parallel real-space time-dependent density functional theory (TDDFT) code Octopus. We further extended the method to the case of the calculation of response functions with real-time TDDFT+U and to the description of non-collinear spin systems. The implementation is tested by investigating the ground-state and optical properties of various transition metal oxides, bulk topological insulators, and molecules. Our results are found to be in good agreement with previously published results for both the electronic band structure and structural properties. The self consistent calculated values of U and J are also in good agreement with the values commonly used in the literature. We found that the time-dependent extension of the self-consistent DFT+U method yields improved optical properties when compared to the empirical TDDFT+U scheme. This work thus opens a different theoretical framework to address the non equilibrium properties of correlated systems.

References in corpus (19)

• Relativistic separable dual-space Gaussian Pseudopotentials from H to Rn
• A linear response approach to the calculation of the effective interaction parameters in the LDA+U method
• Electronic Structure Calculations with Dynamical Mean-Field Theory: A Spectral Density Functional Approach
• Localization and delocalization errors in density functional theory and implications for band-gap prediction
• Hubbard-corrected DFT energy functionals: the LDA+U description of correlated systems
• Density functional theory in transition-metal chemistry: a self-consistent Hubbard U approach
• Implementation of the Projector Augmented Wave LDA+U Method: Application to the Electronic Structure of NiO
• Real-space grids and the Octopus code as tools for the development of new simulation approaches for electronic systems
• Dynamical Mean-Field Theory within an Augmented Plane-Wave Framework: Assessing Electronic Correlations in the Iron Pnictide LaFeAsO
• Implementation of the LDA+U method using the full potential linearized augmented plane wave basis
• Screened Coulomb interaction in the maximally localized Wannier basis
• Exact double-counting in combining the Dynamical Mean Field Theory and the Density Functional Theory
• Solid-state optical absorption from optimally-tuned time-dependent range-separated hybrid density functional theory
• Theoretical evidence for strong correlations and incoherent metallic state in FeSe
• Ab-initio procedure for effective models of correlated materials with entangled band structure
• Simple iterative construction of the optimized effective potential for orbital functionals, including exact exchange
• Multipole decomposition of LDA+$U$ energy and its application to actinides compounds
• Improved electronic structure and magnetic exchange interactions in transition metal oxides
• Efficient DFT+U calculations of ballistic electron transport: Application to Au monatomic chains with a CO impurity

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• Manipulating Weyl quasiparticles by orbital-selective photoexcitation in WTe2
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• Optical spectra of silver clusters and nanoparticles of all sizes from the TDDFT+U method
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• Noncollinear DFT+$U$ and Hubbard parameters with fully-relativistic ultrasoft pseudopotentials
• Ultrafast Spin Dynamics and Photoinduced Insulator-to-Metal Transition in $\alpha$-$RuC{l}_3$
• Edge-state-induced correlation effects in two-color high-harmonic generation
• First-principles Hubbard parameters with automated and reproducible workflows
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• Magnons from time-dependent density-functional perturbation theory and nonempirical Hubbard functionals
• Light Induced Charge Transfer from Transition-metal Doped Aluminium Clusters to Carbon Dioxide
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