相关论文: Can we accurately calculate viscosity in multicomp…

A robust, simple and fast procedure for the calculation of uncertainties in relative static dielectric permittivity ($\varepsilon_s$) computed via molecular dynamics (MD) is proposed. It arises as a direct application of well founded…

The $\text{Cu}_7\text{P}\text{S}_6$ compound has garnered significant attention due to its potential in thermoelectric applications. In this study, we introduce a neuroevolution potential (NEP), trained on a dataset generated from ab initio…

Accuracy of molecular dynamics simulations depends crucially on the interatomic potential used to generate forces. The gold standard would be first-principles quantum mechanics (QM) calculations, but these become prohibitively expensive at…

While molecular dynamics (MD) is a very useful computational method for atomistic simulations, modeling the interatomic interactions for reliable MD simulations of real materials has been a long-standing challenge. In 2007, Behler and…

Machine Learning Interatomic Potentials (MLIPs) are a modern computational method that allows achieving near-quantum mechanical accuracy (DFT) while still describing large-scale systems in molecular dynamics (MD) simulations. In this work,…

Machine-learning-based interatomic potential energy surface (PES) models are revolutionizing the field of molecular modeling. However, although much faster than electronic structure schemes, these models suffer from costly computations via…

Exact values for bulk and shear viscosity are important to characterize a fluid and they are a necessary input for a continuum description. Here we present two novel methods to compute bulk viscosities by non-equilibrium molecular dynamics…

Calculations of elastic and mechanical characteristics of non-crystalline solids are challenging due to high computation cost of $ab$ $initio$ methods and low accuracy of empirical potentials. We propose a computational technique towards…

Dense particle suspensions are promising candidates for next-generation Concentrated Solar Power (CSP) receivers, enabling operating temperatures above 800 degrees C. However, accurate modeling of the rheological behavior of granular flows…

Determining the melting curves of materials up to high pressures has long been a challenge experimentally and theoretically. A large class of materials, including most metals, has been shown to exhibit hidden scale invariance, an…

The paper presents the results of molecular dynamics study of the viscosity of nickel-containing binary metal melts for a wide range of temperatures, including the region of the equilibrium liquid phase and supercooled melt. It is shown…

While dissipation in collisional plasma is defined in terms of viscosity and resistivity, the exact functional form of dissipation i.e., the so-called dissipation function in nearly collisionless plasma is unknown. Nevertheless, previous…

We present a new deep learning-based machine learning potential (MLP) for molecular dynamics simulations of solid carbon monoxide (CO), capable of accurately describing CO vibrations both in the fundamental state and in highly excited…

We use functional, Fr\'echet, derivatives to quantify how thermodynamic outputs of a molecular dynamics (MD) simulation depend on the potential used to compute atomic interactions. Our approach quantifies the sensitivity of the quantities…

Understanding and prediction of the chemical reactions are fundamental demanding in the study of many complex chemical systems. Reactive molecular dynamics (MD) simulation has been widely used for this purpose as it can offer atomic details…

Metal coordination is ubiquitous in Nature and central in many applications ranging from nanotechnology to catalysis and environmental chemistry. Complex formation results from the subtle interplay between different thermodynamic, kinetic,…

Interatomic potentials are essential for driving molecular dynamics (MD) simulations, directly impacting the reliability of predictions regarding the physical and chemical properties of materials. In recent years, machine-learned potentials…

Machine learning potentials have emerged as a powerful tool to extend the time and length scales of first principles-quality simulations. Still, most machine learning potentials cannot distinguish different electronic spin orientations and…

Nanoparticle sintering remains a critical challenge in heterogeneous catalysis. In this work, we present a unified deep potential (DP) model for Cu nanoparticles on three Al$_2$O$_3$ surfaces ($\gamma$-Al$_2$O$_3$(100),…

Computer simulation plays a central role in modern day materials science. The utility of a given computational approach depends largely on the balance it provides between accuracy and computational cost. Molecular crystals are a class of…