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While the ground state of magnetic materials is in general well described on the basis of spin density functional theory (SDFT), the theoretical description of finite-temperature and non-equilibrium properties require an extension beyond…
Increased demand for high-performance permanent magnets in the electric vehicle and wind turbine industries has prompted the search for cost-effective alternatives.Discovering new magnetic materials with the desired intrinsic and extrinsic…
Decoherence processes in crystals of molecular magnets are prototypical for interacting electronic spin systems. We analyze the Landau-Zener dynamics of the archetypical TbPc$_2$ complex diluted in a diamagnetic monocrystal. The dependence…
We present a systematic study that clarifies validity and limitation of current hybrid functionals in density functional theory for structural and electronic properties of various semiconductors and insulators. The three hybrid functionals,…
Machine learning interatomic potentials (MLIPs) can now reproduce the energy, forces and stresses of bulk materials with high accuracy compared to first-principles calculations. The description of imperfections, where coordination…
In the present work we investigate the adequacy of broken-symmetry unrestricted density functional theory (DFT) for constructing the potential energy curve of nickel dimer and nickel hydride, as a model for larger bare and hydrogenated…
The description of the behavior of a material subjected to multi-physics loadings requires the formulation of constitutive laws that usually derive from Gibbs free energies, using invariant quantities depending on the considered physics and…
We present a detailed study of the structural, electronic, magnetic and ferroelectric properties of prototypical \textit{proper} and \textit{improper} multiferroic (MF) systems such as BiFeO$_{3}$ and orthorhombic HoMnO$_{3}$, respectively,…
This work proposes a new efficient approach for calculating the bending stiffness of two-dimensional materials using simple atomistic tests on small periodic unit cells. The tests are designed such that bending deformations are dominating…
In this work we explore the potential of a new data-driven approach to the design of exchange-correlation (XC) functionals. The approach, inspired by convolutional filters in computer vision and surrogate functions from optimization,…
Functional mixed models are widely useful for regression analysis with dependent functional data, including longitudinal functional data with scalar predictors. However, existing algorithms for Bayesian inference with these models only…
Randomized measurements access nonlinear functionals without full tomography, yet turning third-order local single-copy data into a strong entanglement test remains difficult. We convert the reduction criterion into an experimentally…
In a previous contribution (Mol. Phys. {\bf 103}, xxxx, 2005), we established the suitability of density functional theory (DFT) for the calculation of molecular anharmonic force fields. In the present work, we have assessed a wide variety…
We investigated the morphology and strength of magnetic fields in pillar-shaped structures at the boundaries of HII regions by combining three-dimensional radiation-magnetohydrodynamic, R-MHD, simulations with synthetic polarimetric…
We explore the 2013 Planck likelihood function with a high-precision multi-dimensional minimizer (Minuit). This allows a refinement of the Lambda-cdm best-fit solution with respect to previously-released results, and the construction of…
The investigation of magnetic energy landscapes and the search for ground states of magnetic materials using ab initio methods like density functional theory (DFT) is a challenging task. Complex interactions, such as superexchange and…
Theory of hole magnetization Mc in zinc-blende diluted ferromagnetic semiconductors is developed relaxing the spherical approximation of earlier approaches. The theory is employed to determine Mc for (Ga,Mn)As over a wide range of hole…
The Metropolis-Hastings (MH) algorithm is one of the most widely used Markov Chain Monte Carlo schemes for generating samples from Bayesian posterior distributions. The algorithm is asymptotically exact, flexible and easy to implement.…
We present polarization maps of dust emission at 340 GHz in the luminous high-mass protocluster, W3 IRS5, observed with the Submillimeter Array. The projected magnetic fields appear fairly organized with a pinched morphology in the northern…
Recently, the progression toward more exact density functional theory has been questioned, implying a need for more formal ways to systematically measure progress, i.e. a path. Here I use the Hohenberg-Kohn theorems and the definition of…