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We present MEGARA (Multi-Espectr\'ografo en GTC de Alta Resoluci\'on para Astronom\'ia) Integral Field Unit (IFU) observations of 5 local type-2 quasars (QSO2s, z $\sim 0.1$) from the Quasar Feedback (QSOFEED) sample. These active galactic nuclei (AGN) have bolometric luminosities of 10$^{45.5-46}$ erg/s and stellar masses of $\sim$10$^{11}$ M$_{\odot}$. We explore the kinematics of the ionized gas through the [O~III]$\lambda$5007 $\r{A}$ emission line. The nuclear spectra of the 5 QSO2s, extracted in a circular aperture of $\sim$ 1.2" ($\sim$ 2.2 kpc) in diameter, show signatures of high velocity winds in the form of broad (full width at half maximum; 1300$\leq$FWHM$\leq$2240 km/s and blueshifted components. We find that 4 out of the 5 QSO2s present outflows that we can resolve with our seeing-limited data, and they have radii ranging from 3.1 to 12.6 kpc. In the case of the two QSO2s with extended radio emission, we find that it is well-aligned with the outflows, suggesting that low-power jets might be compressing and accelerating the ionized gas in these radio-quiet QSO2s. In the four QSO2s with spatially resolved outflows, we measure ionized mass outflow rates of 3.3-6.5 Msun/yr when we use [S~II]-based densities, and of 0.7-1.6 Msun/yr when trans-auroral line-based densities are considered instead. We compare them with the corresponding molecular mass outflow rates (8 - 16 Msun/yr), derived from CO(2-1) ALMA observations at 0.2" resolution. Both phases show lower outflow mass rates than those expected from observational scaling relations where uniform assumptions on the outflow properties were adopted. This might be indicating that the AGN luminosity is not the only driver of massive outflows and/or that these relations need to be re-scaled using accurate outflow properties. We do not find a significant impact of the outflows on the global star formation rates., Comment: 24 pages, 13 figures and 4 tables. Accepted for publication in A&A; A&A 665, A55 (2023); doi: 10.1051/0004-6361/202347715

We present a framework for quantifying the uncertainty that results from the choice of exchange-correlation (XC) functional in predictions of phonon properties and thermal conductivity that use density functional theory (DFT) to calculate the atomic force constants. The energy ensemble capabilities of the BEEF-vdW XC functional are first applied to determine an ensemble of interatomic force constants, which are then used as inputs to lattice dynamics calculations and a solution of the Boltzmann transport equation. The framework is applied to isotopically-pure silicon. We find that the uncertainty estimates bound property predictions (e.g., phonon dispersions, specific heat, thermal conductivity) from other XC functionals and experiments. We distinguish between properties that are correlated with the predicted thermal conductivity [e.g., the transverse acoustic branch sound speed ($R^2=0.89$) and average Gr\"uneisen parameter ($R^2=0.85$)] and those that are not [e.g., longitudinal acoustic branch sound speed ($R^2=0.23$) and specific heat ($R^2=0.00$)]. We find that differences in ensemble predictions of thermal conductivity are correlated with the behavior of phonons with mean free paths between $100$ and $300$ nm. The framework systematically accounts for XC uncertainty in phonon calculations and should be used whenever it is suspected that the choice of XC functional is influencing physical interpretations., Comment: 20 pages, 5 figures, 13 pages of Supplemental Material

Considerable uncertainties remain about the nature of warm, AGN-driven outflows and their impact on the evolution of galaxies. This is because the outflows are often unresolved in ground-based observations. As part of a project to study the AGN outflows in some of the most rapidly evolving galaxies in the local Universe, here we present HST/STIS observations of F14394+5332E that resolve the sub-kpc warm outflow for the first time in a ULIRG. The observations reveal a compact, high-ionization outflow region (r_max~0.9 kpc) set in a more extensive (r_max~1.4 kpc) halo that is kinematically quiescent and has a lower ionization state. A large line width (600 < FWHM < 1500 km/s) is measured throughout the outflow region, and the outflowing gas shows a steep velocity gradient with radius, with the magnitude of the blueshifted velocities increasing from ~500 to 1800 km/s from the inner to the outer part of the outflow. We interpret the observations in terms of the local acceleration, and hydrodynamic destruction, of dense clouds as they are swept up in a hot, low density wind driven by the AGN. We discuss the implications for measuring the mass outflow rates and kinetic powers for the AGN-driven outflows in such objects., Comment: 10 pages, 5 figures

Accurate prediction of molecular vibrational frequencies is important to identify spectroscopic signatures and reaction thermodynamics. In this work, we develop a method to quantify uncertainty associated with density functional theory predicted harmonic vibration frequencies utilizing the built-in error estimation capabilities of the BEEF-vdW exchange-correlation functional. The method is computationally efficiency by estimating the uncertainty at nearly the same computational cost as a single vibrational frequency calculation. We demonstrate the utility and robustness of the method by showing that the uncertainty estimates bounds the self-consistent calculations of six exchange correlation functionals for small molecules, rare gas dimers, and molecular complexes from the S22 dataset. Ten rare-gas dimers and the S22 dataset of molecular complexes provide a rigorous test as they are systems with complicated vibrational motion and non-covalent interactions. Using coefficient of variation as a uncertainty metric, we find that modes involving bending or torsional motion and those dominated by non-covalent interactions are found to have higher uncertainty in their predicted frequencies than covalent stretching modes. Given the simplicity of the method, we believe that this method can be easily adopted and should form a routine part of DFT-predicted harmonic frequency analysis., Comment: 32 pages, 40 pages of Supporting Information