相关论文: Interactive Analysis of Static, Dynamic, and Cryst…

Density-functional-theory (DFT) simulations with the Vienna Ab initio Simulation Package (VASP) are indispensable in computational materials science but often require extensive manual setup, monitoring, and postprocessing. Here, we…

Recent advances in nano-rheology require that new methods and models be developed to describe the equilibrium and non-equilibrium properties of entangled polymeric materials and their interfaces at a molecular level of detail. In this work…

We present an open-source code for the simulation of electron and ion transport for user-defined gas mixtures with static uniform electric and magnetic fields. The program provides microscopic interaction simulation and is interfaced with…

Multiscale magnetic simulations, including micromagnetic and atomistic spin dynamics simulations, are widely used in the study of complex magnetic systems over a wide range of spatial and temporal scales. The advances in these simulation…

The nitrogen-vacancy (NV) center in diamond is a crucial platform for quantum technologies, where its precise numerical modeling is indispensable for the continued advancement of the field. We present here a Python library for simulating…

An open source software package for modelling thermal neutron transport is presented. The code facilitates Monte Carlo-based transport simulations and focuses in the initial release on interactions in both mosaic single crystals as well as…

The wetting dynamics of liquid particles, from coated droplets to soft capsules, holds significant technological interest. Motivated by the need to simulate liquid metal droplet with an oxidize surface layer, in this work we introduce a…

Crystallographic slip system identification methods are widely employed to characterize the fine scale deformation of metals. While powerful, they usually rely on the occurrence of discrete slip bands with clear slip traces and can struggle…

Data visualization is a critical component in terms of interacting with floating-point output data from large model simulation codes. Indeed, postprocessing analysis workflows on simulation data often generate a large number of images from…

We propose a method to simulate spin models in trapped ions using a digital-analog approach, consisting in a suitable gate decomposition in terms of analog blocks and digital steps. In this way, we show that the quantum dynamics of an…

Aqueous solid-liquid interfaces (SLI) are ubiquitous in nature and technology, often hosting molecular-level processes with macroscopic consequences. Molecular dynamics (MD) simulations offer a tool of choice to investigate interfacial…

Calibrating and verifying crystal plasticity material models is a significant challenge, particularly for materials with a number of potential slip and twin systems. Here we use digital image correlation on coarse-grained $\alpha$-uranium…

Stenting is among the most common transcatheter interventions for congenital heart disease (CHD). Patient-specific computational fluid dynamics (CFD) simulations can predict hemodynamic outcomes of intervention scenarios but require…

We present a phenomenological model and Finite Element simulations to describe the depth variation of mass density and strain of ion-implanted single-crystal diamond. Several experiments are employed to validate the approach: firstly,…

In a recent experiment, Barreiro et al. demonstrated the fundamental building blocks of an open-system quantum simulator with trapped ions [Nature 470, 486 (2011)]. Using up to five ions, single- and multi-qubit entangling gate operations…

We simulate the dynamics, including laser cooling, of 3D ion crystals confined in a Penning trap using a newly developed molecular dynamics-like code. The numerical integration of the ions' equations of motion is accelerated using the fast…

Controlling the interaction graph between spins or qubits in a quantum simulator allows user-controlled tailoring of native interactions to achieve a target Hamiltonian. The flexibility of engineering long-ranged phonon-mediated spin-spin…

Surface tension and contact angle measurements are fundamental characterization techniques relevant to thermal and fluidic applications. Drop shape analysis techniques for the measurement of interfacial tension are powerful, versatile and…

We present experimental results and numerical simulations to investigate the modification of structural-mechanical properties of ion-implanted single-crystal diamond. A phenomenological model is used to derive an analytical expression for…

This paper provides open-source code that works as a viscometer of particle-based simulations of three-dimensional fluid-particle interaction systems, targetting slurry or suspension flow in chemical engineering. The smoothed dissipative…