相关论文: Accelerated Mapping of Electronic Density of State…

Electronic density of states (DOS) is a key factor in condensed matter physics and material science that determines the properties of metals. First-principles density-functional theory (DFT) calculations have typically been used to obtain…

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…

Electronic density of states (DOS) plays a crucial role in determining and understanding materials properties. We investigate the machine learnability of additive atomic contributions to electronic DOS, focusing on atom-projected DOS rather…

Density functional theory (DFT) is one of the main methods in Quantum Chemistry that offers an attractive trade off between the cost and accuracy of quantum chemical computations. The electron density plays a key role in DFT. In this work,…

Machine Learning (ML) approximations to Density Functional Theory (DFT) potential energy surfaces (PESs) are showing great promise for reducing the computational cost of accurate molecular simulations, but at present they are not applicable…

In the last few years several ``universal'' interatomic potentials have appeared, using machine-learning approaches to predict energy and forces of atomic configurations with arbitrary composition and structure, with an accuracy often…

The electronic density of states (DOS) quantifies the distribution of the energy levels that can be occupied by electrons in a quasiparticle picture, and is central to modern electronic structure theory. It also underpins the computation…

The properties of electrons in matter are of fundamental importance. They give rise to virtually all molecular and material properties and determine the physics at play in objects ranging from semiconductor devices to the interior of giant…

There has been a recent surge of interest in using machine learning to approximate density functional theory (DFT) in materials science. However, many of the most performant models are evaluated on large databases of computed properties of,…

The prediction of the atomistic structure and properties of crystals including defects based on ab-initio accurate simulations is essential for unraveling the nano-scale mechanisms that control the micromechanical and macroscopic behaviour…

We introduce machine learning (ML) models that predict the electronic structure of materials across a wide temperature range. Our models employ neural networks and are trained on density functional theory (DFT) data. Unlike most other ML…

We introduce a local machine-learning method for predicting the electron densities of periodic systems. The framework is based on a numerical, atom-centred auxiliary basis, which enables an accurate expansion of the all-electron density in…

Machine learning (ML) based models have greatly enhanced the traditional materials discovery and design pipeline. Specifically, in recent years, surrogate ML models for material property prediction have demonstrated success in predicting…

Materials discovery, especially for applications that require extreme operating conditions, requires extensive testing that naturally limits the ability to inquire the wealth of possible compositions. Machine Learning (ML) has nowadays a…

Developing accurate, transferable and computationally inexpensive machine learning models can rapidly accelerate the discovery and development of new materials. Some of the major challenges involved in developing such models are, (i)…

High-throughput computational screening has emerged as a critical component of materials discovery. Direct density functional theory (DFT) simulation of inorganic materials and molecular transition metal complexes is often used to describe…

The electronic density of states (DOS) provides information regarding the distribution of electronic energy levels in a material, and can be used to approximate its optical and electronic properties and therefore guide computational…

Computational virtual high-throughput screening (VHTS) with density functional theory (DFT) and machine-learning (ML)-acceleration is essential in rapid materials discovery. By necessity, efficient DFT-based workflows are carried out with a…

We introduce a new method, called CNNAS (convolutional neural networks for atomistic systems), for calculating the total energy of atomic systems which rivals the computational cost of empirical potentials while maintaining the accuracy of…

This study presents a deep learning approach to predicting structural and electronic properties of materials using Graph Neural Networks (GNNs). Leveraging data from the Materials Project database, we construct graph representations of…