Related papers: Modelling long-range interactions in multiscale si…

We consider an atomistic model defined through an interaction field satisfying a variational principle, and can therefore be considered a toy model of (orbital free) density functional theory. We investigate atomistic-to-continuum coupling…

The inclusion of long-range electrostatics in atomistic machine learning (ML) is receiving increasing attention for achieving quantum-mechanical accuracy in predicting a wide range of molecular and material properties. However, there is…

Computer simulation is an important tool for scientific progress, especially when lab experiments are either extremely costly and difficult or lack the required resolution. However, all of the simulation methods come with limitations. In…

The interaction between light and vapors in the presence of magnetic fields is fundamental to many quantum technologies and applications. Recently, the ability to geometrically confine atoms into periodic structures has enabled the creation…

In recent years, simulation methods based on the scaling of atomic potential functions, such as quasi-coarse-grained dynamics and coarse-grained dynamics, have shown promising results for modeling crystalline systems at multiple scales.…

We report on spin atomistic calculations used to model static and dynamic magnetic properties of inhomogeneous ultrathin iron films. Active magnetic layers in next-generation spintronic devices are becoming so thin that they exhibit some…

We propose a hybrid deterministic and stochastic approach to achieve extended time scales in atomistic simulations that combines the strengths of molecular dynamics (MD) and Monte Carlo (MC) simulations in an easy-to-implement way. The…

We present a platform for the simulation of quantum magnetism with full control of interactions between pairs of spins at arbitrary distances in one- and two-dimensional lattices. In our scheme, two internal atomic states represent a…

Realistic physical systems are characterised by emergent interactions across multiple length and time scales, posing a significant challenge for predictive machine learning (ML) models. Most scientific ML models focus on a narrow range of…

This paper presents the state of the art of kinetic modeling techniques for simulating plasma kinetic dynamics in magnetospheres. We describe the critical numerical techniques for enabling large-scale kinetic simulations of magnetospheres:…

We use a quantum Monte Carlo method to investigate various classes of 2D spin models with long-range interactions at low temperatures. In particular, we study a dipolar XXZ model with U(1) symmetry that appears as a hard-core boson limit of…

In this mini-review we summarize the progress of modeling, simulation and analysis of shock responses of heterogeneous materials in our group in recent years. The basic methodology is as below. We first decompose the problem into different…

Spin spirals form inside the magnetic layers of antiferromagnetic and noncollinearly-coupled magnetic multilayers in the presence of an external magnetic field. This spin structure can be modeled to extract the direct exchange stiffness of…

Ultrafast magnetization dynamics probes the most fundamental properties of magnetic materials, exploring questions about the fundamental interactions responsible for magnetic phenomena. Thermal effects are known to be extremely important…

Molecular dynamics simulations are used to show that strong magnetization significantly increases the space and time scales associated with interparticle correlations. The physical mechanism responsible is a channeling effect whereby…

A micromorphic computational homogenization framework has recently been developed to deal with materials showing long-range correlated interactions, i.e. displaying patterning modes. Typical examples of such materials are elastomeric…

Atomistic spin model simulations are immensely useful in determining temperature dependent magnetic prop- erties, but are known to give the incorrect dependence of the magnetization on temperature compared to exper- iment owing to their…

Thanks to averaging processes and Gamma-convergence techniques, we are able to link a microscopic description of ferromagnetic materials based on spin lattices and their mesoscopic description in the static framework for the three…

A microscopic model Hamiltonian for the ferroelectric field effect is introduced for the study of oxide heterostructures with ferroelectric components. The long-range Coulomb interaction is incorporated as an electrostatic potential, solved…

We consider the effective dynamics obtained by double-passing a far-detuned laser probe through a large atomic spin system. The net result of the atom-field interaction is a type of coherent positive feedback that amplifies the values of…