相关论文: Fidimag -- a finite difference atomistic and micro…

We present NuMagSANS, a GPU-accelerated software package for calculating nuclear and magnetic small-angle neutron scattering (SANS) cross sections and correlation functions. The program allows users to import position-dependent nuclear…

The Python package pylimer-tools is a comprehensive toolkit for computational studies of polymer networks, particularly bead-spring networks. The package provides functionality to generate polymer networks using Monte Carlo (MC) procedures…

We propose ReMiDi, a novel method for inferring neuronal microstructure as arbitrary 3D meshes using a differentiable diffusion Magnetic Resonance Imaging (dMRI) simulator. We first implemented in PyTorch a differentiable dMRI simulator…

WavePacket is an open-source program package for the numerical simulation of quantum-mechanical dynamics. It can be used to solve time-independent or time-dependent linear Schr\"odinger and Liouville-von Neumann-equations in one or more…

Molecular simulations are an important tool for research in physics, chemistry, and biology. The capabilities of simulations can be greatly expanded by providing access to advanced sampling methods and techniques that permit calculation of…

PyMembrane is a software package for simulating liquid and elastic membranes using a discretisation of the continuum description based on unstructured triangulated two-dimensional meshes embedded in three-dimensional space. The package is…

A general approach to simulate the mechanical behavior of textile materials by taking into account all their constitutive elementary fibers and contacts between them is presented in this paper. A finite element code, based on an implicit…

pyGDM is a python toolkit for electro-dynamical simulations of individual nano-structures, based on the Green Dyadic Method (GDM). pyGDM uses the concept of a generalized propagator, which allows to solve cost-efficiently monochromatic…

The numerical simulation of structural mechanics applications via finite elements usually requires the solution of large-size and ill-conditioned linear systems, especially when accurate results are sought for derived variables interpolated…

This paper presents a novel 3-D full electromagnetic particle-in-cell (PIC) code called JefiPIC, which uses Jefimenko's equations as the electromagnetic (EM) field solver through a full-space integration method. Leveraging the power of…

Atomistic rigid lattice Kinetic Monte Carlo is an efficient method for simulating nano-objects and surfaces at timescales much longer than those accessible by molecular dynamics. A laborious part of constructing any Kinetic Monte Carlo…

Fuzzy Dark Matter (FDM) has recently emerged as an interesting alternative model to the standard Cold Dark Matter (CDM). In this model, dark matter consists of very light bosonic particles with quantum mechanical effects on galactic scales.…

FFT-based solvers are increasingly used by many researcher groups interested in modelling the mechanical behavior associated to a heterogeneous microstructure. A development is reported here that concerns the viscoelastic behavior of…

The udkm1Dsim toolbox is a collection of Python classes and routines to simulate the thermal, structural, and magnetic dynamics after laser excitation as well as the according X-ray scattering response in one-dimensional sample structures.…

Atomistic-continuum multiscale modelling is becoming an increasingly popular tool for simulating the behaviour of materials due to its computational efficiency and reliable accuracy. In the case of ferromagnetic materials, the atomistic…

Simulations of magnetization dynamics in a multiscale environment enable rapid evaluation of the Landau-Lifshitz-Gilbert equation in a mesoscopic sample with nanoscopic accuracy in areas where such accuracy is required. We have developed a…

We consider the numerical approximation of the inertial Landau-Lifshitz-Gilbert equation (iLLG), which describes the dynamics of the magnetization in ferromagnetic materials at subpicosecond time scales. We propose and analyze two fully…

Various applications ranging from spintronic devices, giant magnetoresistance sensors, and magnetic storage devices, include magnetic parts on very different length scales. Since the consideration of the Landau-Lifshitz-Gilbert equation…

Finite difference based micromagnetic simulations are a powerful tool for the computational investigation of magnetic structures. In this paper, we demonstrate how the discretization of continuous micromagnetic equations introduces a…

The package "fhi96md" is an efficient code to perform density-functional theory total-energy calculations for materials ranging from insulators to transition metals. The package employs first-principles pseudopotentials, and a plane-wave…