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This work presents a physics-informed neural network approach bridging deep-learning force field and electronic structure simulations, illustrated through twisted two-dimensional large-scale material systems. The deep potential molecular…
Using very long baseline interferometry, the Event Horizon Telescope (EHT) collaboration has resolved the shadows of two supermassive black holes. Model comparison is traditionally performed in image space, where imaging algorithms…
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…
The expansiveness of compositional phase space is too vast to fully search using current theoretical tools for many emergent problems in condensed matter physics. The reliance on a deep chemical understanding is one method to identify local…
Deep learning has demonstrated superb efficacy in processing imaging data, yet its suitability in solving challenging inverse problems in scientific imaging has not been fully explored. Of immense interest is the determination of local…
In this work, we characterize the performance of a deep convolutional neural network designed to detect and quantify chemical elements in experimental X-ray photoelectron spectroscopy data. Given the lack of a reliable database in…
Progress in functional materials discovery has been accelerated by advances in high throughput materials synthesis and by the development of high-throughput computation. However, a complementary robust and high throughput structural…
Quantum extreme learning machines (QELMs) are unconventional computing architectures that bear remarkable promise in both classical and quantum machine-learning tasks, such as the estimate of quantum state properties. However, the…
In the presence of strong electronic spin correlations, the hyperfine interaction imparts long-range coupling between nuclear spins. Efficient protocols for the extraction of such complex information about electron correlations via magnetic…
Machine learning techniques such as artificial neural networks are currently revolutionizing many technological areas and have also proven successful in quantum physics applications. Here we employ an artificial neural network and deep…
Learning the structure of the entanglement Hamiltonian (EH) is central to characterizing quantum many-body states in analog quantum simulation. We describe a protocol where spatial deformations of the many-body Hamiltonian, physically…
Photo-induced processes are fundamental in nature, but accurate simulations are seriously limited by the cost of the underlying quantum chemical calculations, hampering their application for long time scales. Here we introduce a method…
The development of computing paradigms alternative to von Neumann architectures has recently fueled significant progress in novel all-optical processing solutions. In this work, we investigate how the coherence properties can be exploited…
Quantum machine learning algorithms have emerged to be a promising alternative to their classical counterparts as they leverage the power of quantum computers. Such algorithms have been developed to solve problems like electronic structure…
Non-Hermitian systems offer new platforms for unusual physical properties that can be flexibly manipulated by redistribution of the real and imaginary parts of refractive indices, whose presence breaks conventional wave propagation…
Machine learning surrogate models of Kohn-Sham Density Functional Theory Hamiltonians provide a powerful tool for accelerating the prediction of electronic properties of materials, such as electronic band structures and density of states.…
Microscopy combined with local spectroscopy is widely used to correlate nanoscale structure with functional properties in materials, but conventional measurements rely heavily on human-selected sampling locations and predefined targets,…
A myriad of phenomena in materials science and chemistry rely on quantum-level simulations of the electronic structure in matter. While moving to larger length and time scales has been a pressing issue for decades, such large-scale…
Autonomous synthesis and characterization of inorganic materials requires the automatic and accurate analysis of X-ray diffraction spectra. For this task, we designed a probabilistic deep learning algorithm to identify complex multi-phase…
Combining density functional theory simulations and active learning of neural networks, we explore formation energies of oxygen vacancy layers, lattice parameters, and their correlations in infinite-layer versus perovskite oxides across the…