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

MPS-Authors
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Tancogne-Dejean,  N.
Theory Group, Theory Department, Max Planck Institute for the Structure and Dynamics of Matter, Max Planck Society;
European Theoretical Spectroscopy Facility (ETSF);

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Oliveira,  M. J. T.
Theory Group, Theory Department, Max Planck Institute for the Structure and Dynamics of Matter, Max Planck Society;
European Theoretical Spectroscopy Facility (ETSF);

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Rubio,  A.
Theory Group, Theory Department, Max Planck Institute for the Structure and Dynamics of Matter, Max Planck Society;
European Theoretical Spectroscopy Facility (ETSF);
Nano-Bio Spectroscopy Group, Universidad del País Vasco;

Fulltext (public)

PhysRevB.96.245133.pdf
(Publisher version), 706KB

Supplementary Material (public)
There is no public supplementary material available
Citation

Tancogne-Dejean, N., Oliveira, M. J. T., & Rubio, A. (2017). Self-consistent DFT + U method for real-space time-dependent density functional theory calculations. Physical Review B, 96(24): 245133. doi:10.1103/PhysRevB.96.245133.


Cite as: http://hdl.handle.net/21.11116/0000-0001-7179-8
Abstract
We implemented various DFT+U schemes, including the Agapito, Curtarolo, and Buongiorno Nardelli functional (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 noncollinear 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 nonequilibrium properties of correlated systems.