相关论文: A Deep Learning Potential for Accurate Shock Respo…

Tungsten is a promising candidate material in fusion energy facilities. Molecular dynamics (MD) simulations reveal the atomistic scale mechanisms, so they are crucial for the understanding of the macroscopic property deterioration of…

An assessment of the Sn unary system is presented. First, the literature on phase equilibria, the thermodynamic properties, the volume and related properties, and shock compression of tin is thoroughly reviewed. Second, the Sn system is…

Recent advances in machine-learning interatomic potentials have enabled the efficient modeling of complex atomistic systems with an accuracy that is comparable to that of conventional quantum mechanics based methods. At the same time, the…

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…

In this work, we present a highly accurate spectral neighbor analysis potential (SNAP) model for molybdenum (Mo) developed through the rigorous application of machine learning techniques on large materials data sets. Despite Mo's importance…

We introduce DeepDFT, a deep learning model for predicting the electronic charge density around atoms, the fundamental variable in electronic structure simulations from which all ground state properties can be calculated. The model is…

Machine-learned interatomic potentials are revolutionising atomistic materials simulations by providing accurate and scalable predictions within the scope covered by the training data. However, generation of an accurate and robust training…

We present a new approach to studying nanoparticle collisions using Density Functional based Tight Binding (DFTB). A novel DFTB parameterisation has been developed to study the collision process of Sn and Si nanoparticles (NPs) using…

Modern laboratory techniques like ultrafast laser excitation and shock compression can bring matter into highly nonequilibrium states with complex structural transformation, metallization and dissociation dynamics. To understand and model…

Simulating electronic behavior in materials and devices with realistic large system sizes remains a formidable task within the $ab$ $initio$ framework due to its computational intensity. Here we show DeePTB, an efficient deep learning-based…

We combine density-functional tight-binding (DFTB) with deep tensor neural networks (DTNN) to maximize the strengths of both approaches in predicting structural, energetic, and vibrational molecular properties. The DTNN is used to learn a…

Phase change materials are exploited in several enabling technologies such as storage class memories, neuromorphic devices and memories embedded in microcontrollers. A key functional property for these applications is the fast crystal…

Two-dimensional, meso-resolved numerical simulations are performed to investigate the complete shock-to-detonation transition (SDT) process in a mixture of liquid nitromethane (NM) and air-filled, circular cavities. The shock-induced…

Foundational Machine Learning Potentials can resolve the accuracy and transferability limitations of classical force fields. They enable microscopic insights into material behavior through Molecular Dynamics simulations, which can crucially…

Neural Network Potentials (NNPs) have attracted significant attention as a method for accelerating density functional theory (DFT) calculations. However, conventional NNP models typically do not incorporate spin degrees of freedom, limiting…

We present a numerical modeling workflow based on machine learning (ML) which reproduces the the total energies produced by Kohn-Sham density functional theory (DFT) at finite electronic temperature to within chemical accuracy at negligible…

Spiking Neural Networks (SNNs) operate with asynchronous discrete events (or spikes) which can potentially lead to higher energy-efficiency in neuromorphic hardware implementations. Many works have shown that an SNN for inference can be…

Deep spiking neural networks (SNNs) support asynchronous event-driven computation, massive parallelism and demonstrate great potential to improve the energy efficiency of its synchronous analog counterpart. However, insufficient attention…

The accurate and efficient modeling of nuclear reactor transients is crucial for ensuring safe and optimal reactor operation. Traditional physics-based models, while valuable, can be computationally intensive and may not fully capture the…

High-performance scientific simulations, important for comprehension of complex systems, encounter computational challenges especially when exploring extensive parameter spaces. There has been an increasing interest in developing deep…