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

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

Charge-transfer in time-dependent density-functional theory via spin-symmetry-breaking

Long-range charge-transfer excitations pose a major challenge for time-dependent density functional approximations. We show that spin-symmetry-breaking offers a simple solution for molecules composed of open-shell fragments, yielding accurate excitations at large separations when the acceptor effectively contains one active electron. Unrestricted exact-exchange and self-interaction-corrected functionals are performed on one-dimensional models and the real LiH molecule within the pseudopotential approximation to demonstrate our results.Comment: 5 pages, 4 figure

Universal Dynamical Steps in the Exact Time-Dependent Exchange-Correlation Potential

We show that the exact exchange-correlation potential of time-dependent density-functional theory displays dynamical step structures that have a spatially non-local and time non-local dependence on the density. Using one-dimensional two-electron model systems, we illustrate these steps for a range of non-equilibrium dynamical situations relevant for modeling of photo-chemical/physical processes: field-free evolution of a non-stationary state, resonant local excitation, resonant complete charge-transfer, and evolution under an arbitrary field. Lack of these steps in usual approximations yield inaccurate dynamics, for example predicting faster dynamics and incomplete charge transfer

Square root kalman filter with contaminated observations.

The algorithm of square root Kalman filtering for the case of contaminated observations is described in the paper. This algorithm is suitable for the parallel computer implementation allowing to treat dynamic linear systems with large number of state variables in a robust recursive way.Square root Kalman filter; Robust; Parallel algorithm;

Optical observations of very low ionization HII regions in the large Magellanic cloud

Several very low ionization isolated HII regions were detected on a prism-objective plate of the Large Magellanic Cloud. Most of the objects show a very weak (OIII) lambda 5007 emission line and, on the other hand the (OII) lambda 6584 doublets are very intense. This kind of objects seem to be ideal in order to determine accurate N and O abundance, avoiding the use of large ionization correction factors in the N abundance determination. Spectrophotometric observations of these regions were carried out with the 4 m telescope and the 2-D Frutti spectrograph at Cerro Tololo, and with the 1.52 m and the Image Dissector Scanner (IDS) at La Silla, ESO. The wavelength range lambda lambda 3700 to 7000 A was covered. Calibrated fluxes of the emission lines detected were measured, and from these data preliminary results of physical conditions of the gas as well as some ionic abundances were derived. Comparisons of the observations with ionization structure models show that the effective temperatures of the ionizing stars are less than 35,000 K. Possible abundances gradients across the large megallanic cloud are discussed

The barocaloric effect: A Spin-off of the Discovery of High-Temperature Superconductivity

Some key results obtained in joint research projects with Alex M\"uller are summarized, concentrating on the invention of the barocaloric effect and its application for cooling as well as on important findings in the field of high-temperature superconductivity resulting from neutron scattering experiments.Comment: 26 pages, 9 figure