Related papers: Optimizing configurations for determining the magn…
The use of topology optimization methods for the design of electric machines has become increasingly popular over the past years. Due to a desired increase in power density and a recent trend to high speed machines, thermal aspects play a…
We present a multi-scale computational approach that combines atomistic spin models with the cluster multipole (CMP) method. The CMP method enables a systematic and accurate generation of complex non-collinear magnetic structures using…
We investigate the efficient learning of magnetic phases using artificial neural networks trained on synthetic data, combining computational simplicity with physics-informed strategies. Focusing on the diluted Ising model, which lacks an…
We propose a non-collinear spin-constrained method that generates training data for deep-learning-based magnetic model, which provides a powerful tool for studying complex magnetic phenomena that requires large-scale simulations at the…
An empirical multiorbital (spd) tight binding (TB) model including magnetism and spin-orbit coupling is applied to calculations of magnetic anisotropy energy (MAE) in CoPt L1_0 structure. A realistic Slater-Koster parametrisation for…
We propose a method for efficiently coupling the finite element method with atomistic simulations, while using molecular dynamics or kinetic Monte Carlo techniques. Our method can dynamically build an optimized unstructured mesh that…
In this experience report, we apply deep active learning to the field of design optimization to reduce the number of computationally expensive numerical simulations. We are interested in optimizing the design of structural components, where…
We present a method for optimising experimental cuts in order to place the strongest constraints (upper limits) on theoretical signal models. The method relies only on signal and background expectations derived from Monte-Carlo simulations,…
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 carry out highly accurate \emph{ab initio} path integral Monte Carlo (PIMC) simulations to directly estimate the free energy of various warm dense matter systems including the uniform electron gas and hydrogen without any nodal…
In fusion reactor design, steels under consideration for the blanket are ferromagnetic, so the steel's effect on the plasma physics must be examined. For efficient calculation of these fields, we can exploit the fact that the magnetic…
The advancement of machine learning technologies has revolutionized the search and optimization of material properties. These algorithms often rely on theoretical calculations, such as density functional theory (DFT), for data inputs and…
There exists a significant challenge in developing efficient magnetic tunnel junctions with low write currents for non-volatile memory devices. With the aim of analysing potential materials for efficient current-operated magnetic junctions…
Spin wave computing device where an algorithm can be encoded by recording a corresponding magnetization pattern onto a hard magnetic material was previously proposed1 and a particular implementation of a vector-matrix algorithm was…
The finite-element analysis of three-dimensional magnetostatic problems in terms of magnetic vector potential has proven to be one of the most efficient tools capable of providing the excellent quality results but becoming computationally…
Atomistic simulations of thermodynamic properties of magnetic materials rely on an accurate modelling of magnetic interactions and an efficient sampling of the high-dimensional spin space. Recent years have seen significant progress with a…
Numerically exact investigations of interacting spin systems provide a major tool for an understanding of their magnetic properties. For medium size systems the approximate Lanczos diagonalization is the most common method. In this article…
A generalised extraction procedure for magnetic interactions using effective Hamiltonians is presented that is applicable to systems with more than two sites featuring local spins $S_i \geq 1$. To this end, closed, non-recursive expressions…
We demonstrate the feasibility of performing sufficient configurational sampling of disordered oxides directly from first principles without resorting to the use of fitted models such as cluster expansion. This is achieved by harnessing the…
We present our calculation results for organic magnetic electrides. In order to identify the `cavity' electrons, we use maximally-localized Wannier functions and `empty atom' technique. The estimation of magnetic coupling is then performed…