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This study investigates the predictive capabilities of common DFT methods (GGA, GGA+$U$, and GGA+$U$+$V$) for determining the transition temperature of antiferromagnetic insulators. We utilize a dataset of 29 compounds and derive Heisenberg…
The full-density-matrix numerical renormalization group (NRG) has evolved as a systematic and transparent setting for the cal- culation of thermodynamical quantities at arbitrary temperatures within the NRG framework. It directly evaluates…
Line depth ratios measured on high resolution (R=42000), high S/N echelle spectra are used for the determination of precise effective temperatures of 181 F,G,K Main Sequence stars with about solar metallicity (-0.5 < [Fe/H] < +0.5). A set…
We present a systematic study of a mobile impurity immersed in a three-dimensional Fermi sea of fermions at finite temperature, by using the standard non-self-consistent many-body $T$-matrix theory that is equivalent to a finite-temperature…
Real-time MR-imaging has been clinically adapted for monitoring thermal therapies since it can provide on-the-fly temperature maps simultaneously with anatomical information. However, proton resonance frequency based thermometry of moving…
Kinetic temperature is a fundamental parameter in molecular clouds. Symmetric top molecules, such as NH$_3$ and CH$_3$CCH, are often used as thermometers. However, at high temperatures, NH$_3$(2,2) can be collisionally excited to…
In this article we apply a recently invented analytical real-space renormalization group formulation which is based on numerical concepts of the density matrix renormalization group. Within a rigorous mathematical framework we construct…
Merging our supernova code F{\sc{ornax}} with the Box3D fast-flavor neutrino oscillation formalism, we explore the effects of fast-flavor conversion (FFC) in state-of-the-art 1D and 2D core-collapse supernova simulations. We find that after…
The dynamics of induced fission of $^{226}$Th is investigated in a theoretical framework based on the finite-temperature time-dependent generator coordinate method (TDGCM) in the Gaussian overlap approximation (GOA). The thermodynamical…
For a detailed understanding of chemical processes in nature and industry, we need accurate models of chemical reactions in complex environments. While Eyring transition state theory is commonly used for modeling chemical reactions, it is…
Using the Effelsberg 100-m telescope, absorption in the (J,K) = (1,1), (2,2) and (3,3) inversion lines of ammonia (NH_3) was detected at a redshift of z = 0.6847 toward the gravitational lens system B0218+357. The lambda ~ 2cm absorption…
Spectral lines from interstellar molecules provide crucial insights into the physical and chemical conditions of the interstellar medium. Traditional spectral line analysis relies heavily on manual intervention, which becomes impractical…
Vibrational spectroscopy provides a powerful connection between molecular dynamics (MD) simulations and experiment, but its routine use in condensed-phase systems remains limited. We introduce mimyria, a modular and automated framework that…
Multi-channel aperiodic fiber Bragg grating (FBG) based hydroxyl (OH) line filters have attracted significant interest in ground-based near-infrared (NIR) astronomical observations. In this paper, we present the performance of a new…
We present a fully automated framework for extracting interatomic force constants (IFCs) directly from X-ray thermal diffuse scattering (TDS) data. By formulating scattering intensity as a differentiable function of a symmetry-reduced IFC…
A new approach to simulating rotational cooling using a direct simulation Monte Carlo (DSMC) method is described and applied to the rotational cooling of ammonia seeded into a helium supersonic jet. The method makes use of ab initio…
Pre-stellar cores represent the initial conditions in the process of star and planet formation, therefore it is important to study their physical and chemical structure. Because of their volatility, nitrogen-bearing molecules are key to…
In this paper we develop and compare different real-time methods to calculate spectral functions. These are classical-statistical simulations, the Gaussian state approximation (GSA), and the functional renormalization group (FRG) formulated…
The rotational spectrum of the molecular ion HCNH+ is revisited using double-resonance spectroscopy in an ion trap apparatus, with six transitions measured between 74 and 445 GHz. Due to the cryogenic temperature of the trap, the hyperfine…
We investigate the thermodynamic properties of Heisenberg ferrimagnetic mixed-spin chains both numerically and analytically with particular emphasis on the combination of ferromagnetic and antiferromagnetic features. Employing a new…