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Machine-learned interatomic potentials (MLIPs) promise to provide near density-functional theory accuracy at a fraction of the computational cost, offering a transformative route toward genuinely predictive chemistry. Yet their predictive…
Polycrystalline solid-state ionic conductors (PolySSICs) are key energy materials for all-solid-state Li-ion batteries (LIBs). However, achieving room-temperature ionic conductivity comparable to that of liquid electrolytes ($\sigma \sim…
We calculate the conductance through a quantum dot weakly coupled to metallic leads, modeled by the spin-1/2 Anderson model with finite Coulomb repulsion $U$. We adopt the non-crossing approximation method in its finite-$U$ extension…
We present a new version of our code for modeling the atmospheric circulation on gaseous exoplanets, now employing a "double-gray" radiative transfer scheme, which self-consistently solves for fluxes and heating throughout the atmosphere,…
DFT and AIMD are used to investigate the structural, stability, electronic, thermal, and optical properties of the quasi-2D C2N2O structure. The structure exhibits thermal and energy stability, signifying robustness under ambient…
Direct imaging has paved the way for atmospheric characterization of young and self-luminous gas giants. Scattering in a horizontally-inhomogeneous atmosphere causes the disk-integrated polarization of the thermal radiation to be linearly…
The Alice instrument on NASA's New Horizons spacecraft observed an ultraviolet solar occultation by Pluto's atmosphere on 2015 July 14. The transmission vs. altitude was sensitive to the presence of N2, CH4, C2H2, C2H4, C2H6, and haze. We…
Observations of transmission spectra reveal that hot Jupiters and Neptunes are likely to possess escaping atmospheres driven by stellar radiation. Numerous models predict that magnetic fields may exert significant influences on the…
Radiative decay processes at cold and ultra cold temperatures for Sulfur atoms colliding with protons are investigated. The MOLPRO quantum chemistry suite of codes was used to obtain accurate potential energies and transition dipole…
Motivated by the earlier experimental results and \textit{ab initio} studies on the electronic structure of layered ruthenates (Sr$_2$RuO$_4$ and Ca$_2$RuO$_4$) we introduce and investigate the multiband $d-p$ charge transfer model…
We have developed a modular semi-numerical code that computes the time and spatially dependent ionization of neutral hydrogen (HI), neutral (HeI) and singly ionized helium (HeII) in the intergalactic medium (IGM). The model accounts for…
We present 2D MHD numerical simulations of tearing-unstable current sheets coupled to a population of non-thermal test-particles, in order to address the problem of numerical convergence with respect to grid resolution, numerical method and…
We present Arepo-MCRT, a novel Monte Carlo radiative transfer (MCRT) radiation-hydrodynamics (RHD) solver for the unstructured moving-mesh code Arepo. Our method is designed for general multiple scattering problems in both optically thin…
We present new computations of the equilibrium and non-equilibrium cooling efficiencies and ionization states for low-density radiatively cooling gas containing cosmic abundances of the elements H, He, C, N, O, Ne, Mg, Si, S, and Fe. We…
We investigate the feasibility of detecting water molecules (H2O) and water ions (H20+) from the Europa plumes from a flyby mission. A Monte Carlo particle tracing method is used to simulate the trajectories of neutral particles under the…
The electronic structure, magnetic moment, and volume collapse of MnO under pressure are obtained from four different correlated band theory methods; local density approximation + Hubbard U (LDA+U), pseudopotential self-interaction…
We present a code for generating synthetic SEDs and intensity maps from Smoothed Particle Hydrodynamics simulation snapshots. The code is based on the Lucy (1999) Monte Carlo Radiative Transfer method, i.e. it follows discrete luminosity…
The Extreme-Ultraviolet Imaging Spectrometer on board the HINODE satellite is used to examine the loop system described in Marsh et al. (2009) by applying spectroscopic diagnostic methods. A simple isothermal mapping algorithm is applied to…
We propose an efficient scheme, which combines density functional theory (DFT) with deep potentials (DP), to systematically study the convergence issues of the computed electronic thermal conductivity of warm dense Al (2.7 g/cm$^3$,…
The assumption of spherical symmetry is not justified for the vast majority of PNe. The interpretation of spatially-resolved observations cannot rely solely on the application of 1D codes, which may yield incorrect abundances determinations…