相关论文: Averaging Molecular Dynamics simulations to study …

Molecular dynamics is based on solving Newton's equations for many-particle systems that evolve along complex, highly fluctuating trajectories. The orbital instability and short-time complexity of Newtonian orbits is in sharp contrast to…

More than twenty years ago, it was predicted that nuclei can adopt interesting shapes, such as rods or slabs, etc., in the cores of supernovae and the crusts of neutron stars. These non-spherical nuclei are referred to as nuclear "pasta".…

Atomic displacement parameters (ADPs) are crystallographic information that describe the statistical distribution of atoms around an atom site. Anisotropic ADPs by atom were directly derived from classical molecular dynamics (MD)…

Molecular dynamics with the stochastic process provides a convenient way to compute structural and thermodynamic properties of chemical, biological, and materials systems. It is demonstrated that the virtual dynamics case that we proposed…

Test-time adaptation (TTA) intends to adapt the pretrained model to test distributions with only unlabeled test data streams. Most of the previous TTA methods have achieved great success on simple test data streams such as independently…

This article presents a comparison of various implementations of the Lattice Discrete Particle Model (LDPM) for the numerical simulation of concrete and other heterogeneous quasibrittle materials. The comparison involves the use of…

The distribution of local residual stresses (threshold to instability) that controls the statistical properties of plastic flow in athermal amorphous solids is examined with an atomistic simulation technique. For quiescent configurations,…

Phase estimation with potentially large phase values, i.e., with large dynamic range, has many applications in quantum metrology, for example to atomic clocks. A recently proposed phase estimation scheme approaches the Heisenberg scaling in…

Spatial multiscale methods have established themselves as useful tools for extending the length scales accessible by conventional statics (i.e., zero temperature molecular dynamics). Recently, extensions of these methods, such as the…

The dynamics of many atomic systems is controlled by activated events taking place on a time scale which is long compared to that associated with thermal vibrations. This often places problems of interest outside the range of standard…

We use a constant velocity steered molecular dynamics (SMD) simulation of the stretching of deca-alanine in vacuum to demonstrate a technique that can be used to create surrogate stochastic processes using the time series that come out of…

Accelerated destructive degradation tests (ADDT) are widely used in industry to evaluate materials' long term properties. Even though there has been tremendous statistical research in nonparametric methods, the current industrial practice…

Amorphous particulate matter constitutes a wide range of natural and synthetic materials. Despite this ubiquity, the way in which these systems' disordered microstructure couples to their often subtle and complex dynamical behavior is not…

Radiation creep and swelling are irreversible deformation phenomena occurring in materials irradiated even at low temperatures. On the microscopic scale, energetic particles initiate collision cascades, generating and eliminating defects…

Time-resolved investigations of ultrafast electronic and molecular dynamics were not possible until recently. The typical time scale of these processes is in the picosecond to attosecond realm. The tremendous technological progress in…

On the basis of the antisymmetrized molecular dynamics (AMD) of wave packets for the quantum system, a novel model (called AMD-V) is constructed by the stochastic incorporation of the diffusion and the deformation of wave packets which is…

Efficient molecular dynamics (MD) simulation is vital for understanding atomic-scale processes in materials science and biophysics. Traditional density functional theory (DFT) methods are computationally expensive, which limits the…

The objective of this study is to understand the dynamics of freely evolving particle suspensions over a wide range of particle-to-fluid density ratios. The dynamics of particle suspensions are characterized by the average momentum…

Only a small fraction of the data generated in state-of-the-art all-atom multi-microsecond molecular dynamics (MD) simulations is typically analyzed. With femtosecond integration steps, microsecond simulations generate billions of time…

Accurate prediction of energy and forces for 3D molecular systems is one of fundamental challenges at the core of AI for Science applications. Many powerful and data-efficient neural networks predict molecular energies and forces from…