Related papers: UMAT4COMSOL: An Abaqus user material (UMAT) subrou…
We demonstrate the use of the Variational Quantum Eigensolver (VQE) to simulate solid state crystalline materials. We adapt the Unitary Coupled Cluster ansatz to periodic boundary conditions in real space and momentum space representations…
We present a first-principles computer code package (ABACUS) that is based on density functional theory and numerical atomic basis sets. Theoretical foundations and numerical techniques used in the code are described, with focus on the…
Computational models are an essential tool for the design, characterization, and discovery of novel materials. Hard computational tasks in materials science stretch the limits of existing high-performance supercomputing centers, consuming…
The Computing Community Consortium (CCC) sponsored a workshop on "Robotic Materials" in Washington, DC, that was held from April 23-24, 2018. This workshop was the second in a series of interdisciplinary workshops aimed at transforming our…
Structurally and chemically complex materials such as amorphous metallosilicates underpin major catalytic and separation technologies, yet their intrinsic complexity challenges reliable atomistic modeling under realistic conditions.…
The performance of large language models (LLMs) and large multimodal models (LMMs) depends heavily on the quality and scale of their pre-training datasets. Recent research shows that large multimodal models trained on natural documents…
Quantum computing holds great promise for surpassing the limits of classical devices in many fields. Despite impressive developments, however, current research is primarily focused on qubits. At the same time, quantum hardware based on…
In this paper, we present a unit cell showing a band-gap in the lower acoustic domain. The corresponding metamaterial is made up of a periodic arrangement of this unit cell. We rigorously show that the relaxed micromorphic model can be used…
Amorphous materials are solids that lack long-range atomic order but possess complex short- and medium-range order. Unlike crystalline materials that can be described by unit cells containing few up to hundreds of atoms, amorphous materials…
Word-piece models (WPMs) are commonly used subword units in state-of-the-art end-to-end automatic speech recognition (ASR) systems. For multilingual ASR, due to the differences in written scripts across languages, multilingual WPMs bring…
The software package \emph{Qcompiler} (CPC, 184 (2013) 853) provides a general quantum compilation framework, which maps any given unitary operation into a quantum circuit consisting of a sequential set of elementary quantum gates. In this…
We introduce and theoretically demonstrate a quantum metamaterial made of dense ultracold neutral atoms loaded into an inherently defect-free artificial crystal of light, immune to well-known critical chal- lenges inevitable in conventional…
Machine-learning-based interatomic potentials enable accurate materials simulations on extended time- and lengthscales. ML potentials based on the Atomic Cluster Expansion (ACE) framework have recently shown promising performance for this…
Machine learning-based interatomic potentials and force fields depend critically on accurate atomic structures, yet such data are scarce due to the limited availability of experimentally resolved crystals. Although atomic-resolution…
In this paper, we present the High Energy Physics data format, processing toolset and analysis library a4, providing fast I/O of structured data using the Google protocol buffer library. The overall goal of a4 is to provide physicists with…
User interface modeling is inherently multimodal, which involves several distinct types of data: images, structures and language. The tasks are also diverse, including object detection, language generation and grounding. In this paper, we…
We introduce a general-purpose framework for interconnecting scientific simulation programs using a homogeneous, unified interface. Our framework is intrinsically parallel, and conveniently separates all component numerical modules in…
Like a quantum computer designed for a particular class of problems, a quantum simulator enables quantitative modeling of quantum systems that is computationally intractable with a classical computer. Quantum simulations of quantum…
Quantum error correction is necessary for large-scale quantum computing. A promising quantum error correcting code is the surface code. For this code, fault-tolerant quantum computing (FTQC) can be performed via lattice surgery, i.e.,…
We are developing a Maple package of functions related to Rota's Umbral Calculus. A Mathematica version of this package is being developed in parallel.