相关论文: Advancing Universal Deep Learning for Electronic-S…

We introduce GEARS H, a state-of-the-art machine-learning Hamiltonian framework for large-scale electronic structure simulations. Using GEARS H, we present a statistical analysis of the hole concentration induced in defective…

We consider the task of predicting Hamiltonian matrices to accelerate electronic structure calculations, which plays an important role in physics, chemistry, and materials science. Motivated by the inherent relationship between the…

The emergent behavior of quantum materials is governed by their electronic structure, which can be experimentally probed by photoemission spectroscopy techniques that generate a four-dimensional dataset of energy and momentum. However, the…

Machine-Learned Interatomic Potentials (MLIPs) require vast amounts of atomic structure data to learn forces and energies, and their performance continues to improve with training set size. Meanwhile, the even greater quantities of…

In this paper, we demonstrate a computationally efficient new approach based on deep learning (DL) techniques for analysis, design, and optimization of electromagnetic (EM) nanostructures. We use the strong correlation among features of a…

The past few years have witnessed an increased interest in learning Hamiltonian dynamics in deep learning frameworks. As an inductive bias based on physical laws, Hamiltonian dynamics endow neural networks with accurate long-term…

Crystal structure optimization is fundamental to materials modeling but remains computationally expensive when performed with density-functional theory (DFT). Machine-learning (ML) approaches offer substantial acceleration, yet existing…

The study of the electronic properties of charged defects is crucial for our understanding of various electrical properties of materials. However, the high computational cost of density functional theory (DFT) hinders the research on large…

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…

Current neural networks for predictions of molecular properties use quantum chemistry only as a source of training data. This paper explores models that use quantum chemistry as an integral part of the prediction process. This is done by…

This paper presents a structure-preserving Bayesian approach for learning nonseparable Hamiltonian systems using stochastic dynamic models allowing for statistically-dependent, vector-valued additive and multiplicative measurement noise.…

High throughput screening of materials for technologically relevant areas, like identification of better catalysts, electronic materials, ceramics for high temperature applications and drug discovery, is an emerging topic of research. To…

Metasurfaces have shown promising potentials in shaping optical wavefronts while remaining compact compared to bulky geometric optics devices. Design of meta-atoms, the fundamental building blocks of metasurfaces, relies on trial-and-error…

Electronic transitions involving core-level orbitals offer a localized, atomic-site and element specific peek window into statistical systems such as molecular liquids. Although formally understood, the complex relation between structure…

Predicting the mean-field Hamiltonian matrix in density functional theory is a fundamental formulation to leverage machine learning for solving molecular science problems. Yet, its applicability is limited by insufficient labeled data for…

We develop a computational method to learn a molecular Hamiltonian matrix from matrix-valued time series of the electron density. As we demonstrate for three small molecules, the resulting Hamiltonians can be used for electron density…

We propose an efficient computational methodology for predicting the synthesizability of high entropy oxides (HEOs) in a large space of possible candidate compounds. HEOs are a growing field with an enormous potential chemical composition…

Hamiltonian neural networks (HNNs) represent a promising class of physics-informed deep learning methods that utilize Hamiltonian theory as foundational knowledge within neural networks. However, their direct application to engineering…

Hybrid density functional calculation is indispensable to accurate description of electronic structure, whereas the formidable computational cost restricts its broad application. Here we develop a deep equivariant neural network method…

We propose a scheme to construct predictive models for Hamiltonian matrices in atomic orbital representation from ab initio data as a function of atomic and bond environments. The scheme goes beyond conventional tight binding descriptions…