Related papers: Fidimag -- a finite difference atomistic and micro…
Magnetic Skyrmions belong to the most interesting spin structures for the development of future information technology as they have been predicted to be topologically protected. To quantify their stability, we use an innovative multiscale…
MiMiC is a flexible and efficient framework for multiscale simulations in which different subsystems are treated by individual client programs. In this work, we present a new interface with OpenMM to be used as an MM client program and we…
Abridged. Understanding the detailed structure of the interstellar gas is essential for our knowledge of the star formation process. The small-scale structure of the interstellar medium (ISM) is a direct consequence of the galactic scales…
This paper introduces SiQAD, a computer-aided design tool enabling the rapid design and simulation of atomic silicon dangling bond quantum dot patterns capable of computational logic. Several simulation tools are included, each able to…
The layer-upon-layer approach in additive manufacturing, open or closed cells in polymeric or metallic foams involve an intrinsic microstructure tailored to the underlying applications. Homogenization of such architectured materials creates…
T-IFISS is a finite element software package for studying finite element solution algorithms for deterministic and parametric elliptic partial differential equations. The emphasis is on self-adaptive algorithms with rigorous error control…
We present a Mathematica program package MagneticTB, which can generate the tight-binding model for arbitrary magnetic space group. The only input parameters in MagneticTB are the (magnetic) space group number and the orbital information in…
We propose and implement a third-order accurate numerical scheme for the Landau-Lifshitz-Gilbert equation, which describes magnetization dynamics in ferromagnetic materials under large damping parameters. This method offers two key…
Bodge is a free and open-source Python package for constructing large-scale real-space tight-binding models for calculations in condensed matter physics. "Large-scale" means that it should remain performant even for lattices with millions…
ivadomed is an open-source Python package for designing, end-to-end training, and evaluating deep learning models applied to medical imaging data. The package includes APIs, command-line tools, documentation, and tutorials. ivadomed also…
Speeding up computationally expensive problems, such as numerical simulations of large micromagnetic systems, requires efficient use of parallel computing infrastructures. While parallelism across space is commonly exploited in…
A 3D finite-element numerical simulation was developed to investigate Casimir forces in arbitrary geometries. The code was verified comparing it with results obtained from analytical equations. Appling the simulation to previously not…
This paper presents a detailed computational protocol for atomistic simulation of the formation and growth of metal-containing nanostructures during the Focused Electron Beam Induced Deposition (FEBID) process. The protocol is based upon…
Quantum computers promise to solve several categories of problems faster than classical computers ever could. Current research mostly focuses on qubits, i.e., systems where the unit of information can assume only two levels. However, the…
Recent developments in many-body potential energy representation via deep learning have brought new hopes to addressing the accuracy-versus-efficiency dilemma in molecular simulations. Here we describe DeePMD-kit, a package written in…
Force field-based molecular dynamics (MD) simulations are indispensable for probing the structure, dynamics, and functions of biomolecular systems, including proteins and protein-ligand complexes. Despite their broad utility in drug…
We present a complete micromagnetic finite-difference code in less than 70 lines of Python. The code makes largely use of the NumPy library and computes the exchange field by finite differences and the demagnetization field with a fast…
It is well known that the number of particles should be scaled up to enable industrial scale simulation. The calculations are more computationally intensive when the motion of the surrounding fluid is considered. Besides the advances in…
Functionally graded materials (FGMs) are two-phase composites with continuously changing microstructure adapted to performance requirements. Traditionally, the overall behavior of FGMs has been determined using local averaging techniques or…
Despite the fact that computational fluid dynamics (CFD) software is now (relatively) fast and freely available, it is still amazingly difficult to use. Inaccessible software imposes a significant entry barrier on students and junior…