相关论文: A first-principles machine-learning force field fo…

Via numerical simulations and analytical calculations, depletion forces are studied in mixtures of small and big particles that interact via soft repulsive potentials. While big particles are spherical, small particles are nonspherical with…

We show that the Gaussian Approximation Potential machine learning framework can describe complex magnetic potential energy surfaces, taking ferromagnetic iron as a paradigmatic challenging case. The training database includes total…

We present an approach to generate machine-learned force fields (MLFF) with beyond density functional theory (DFT) accuracy. Our approach combines on-the-fly active learning and $\Delta$-machine learning in order to generate an MLFF for…

We investigated the complete thermodynamic cycle of aluminium nanoparticles through classical molecular dynamics simulations, spanning a wide size range from 200 atoms to 11000 atoms. The aluminium-aluminium interactions are modelled using…

Aggregation of ice particles is a fundamental process in the interstellar medium as well as in planet formation. Dedicated to study the contact physics of nm-ice particles we developed a thermal gradient force microscope. This allows us and…

Mature neutron stars are cold enough to contain a number of superfluid and superconducting components. These systems are distinguished by the presence of additional dynamical degrees of freedom associated with superfluidity. In order to…

Recently, the machine learning force field has emerged as a powerful atomic simulation approach for its high accuracy and low computational cost. However, its applications in the multi-component materials are relatively less. In this study,…

This monograph reviews our current understanding of the physical dynamics of ice crystal growth, focusing on the spontaneous formation of complex structures from water vapor (called snow crystals) as a function of temperature,…

One of the ultimate goals of computational modeling in condensed matter is to be able to accurately compute materials properties with minimal empirical information. First-principles approaches such as the density functional theory (DFT)…

We investigate in detail the initial susceptibility, magnetization curves, and microstructure of ferrofluids in various concentration and particle dipole moment ranges by means of molecular dynamics simulations. We use the Ewald summation…

Fluids with competing short range attraction and long range repulsive interactions between the particles can exhibit a variety of microphase separated structures. We develop a lattice-gas (generalised Ising) model and analyse the phase…

Realistic finite temperature simulations of matter are a formidable challenge for first principles methods. Long simulation times and large length scales are required, demanding years of compute time. Here we present an on-the-fly machine…

We study an effective model of microscopic facet formation for low temperature three dimensional microscopic Wulff crystals above the droplet condensation threshold. The model we consider is a 2+1 solid on solid surface coupled with high…

We propose a new molecular simulation framework that combines the transferability, robustness and chemical flexibility of an ab initio method with the accuracy and efficiency of a machine learned force field. The key to achieve this mix is…

Fluids under nanoscale confinement differ -- and often dramatically -- from their bulk counterparts. A notorious feature of nanoconfined fluids is their inhomogeneous density profile along the confining dimension, which plays a key role in…

Solid particles in protoplanetary discs can grow by direct vapour deposition outside of ice lines. The presence of microscopic silicate particles may nevertheless hinder growth into large pebbles, since the available vapour is deposited…

Machine-learned (ML) coarse-grained (CG) models are a promising tool for significantly enhancing the efficiency of molecular simulations by systematically removing degrees of freedom while retaining fidelity to the underlying fine-grained…

Quantitative descriptions of the structure-thermal property correlation have been a bottleneck in designing materials with superb thermal properties. In the past decade, the first-principles phonon calculations using density functional…

Organic molecules such as steroids or amino acids form crystals that can facilitate the formation of ice -- arguably the most important phase transition on earth. However, the origin of the ice nucleating ability of organic crystals is…

When a flat sample of medium density fibreboard (MDF) is exposed to radiant heat in an inert atmosphere, primary crack patterns suddenly start to appear over the entire surface before pyrolysis and any charring occurs. Contrary to common…