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We present KITE, a general purpose open-source tight-binding software for accurate real-space simulations of electronic structure and quantum transport properties of large-scale molecular and condensed systems with tens of billions of…
We introduce DeepQuantum, an open-source, PyTorch-based software platform for quantum machine learning and photonic quantum computing. This AI-enhanced framework enables efficient design and execution of hybrid quantum-classical models and…
The North Carolina Agriculture and Technical State University (NC A&T) in collaboration with Georgia Tech Research Institute (GTRI) has developed methodologies for creating simulation-based technology tools that are capable of inferring the…
Computer modeling is essential to research on Advanced Accelerator Concepts (AAC), as well as to their design and operation. This paper summarizes the current status and future needs of AAC systems and reports on several key aspects of (i)…
Ab initio molecular dynamics (AIMD) based on density functional theory (DFT) has become a workhorse for studying the structure, dynamics, and reactions in condensed matter systems. Currently, AIMD simulations are primarily carried out at…
SPARC is an accurate, efficient, and scalable real-space electronic structure code for performing ab initio Kohn-Sham density functional theory calculations. Version 2.0.0 of the software provides increased efficiency, and includes…
The finite element method offers attractive methods for the numerical solution of coupled field problems arising in sensors and actuator simulations of various physical domains, like electrodynamics, mechanics, and thermodynamics. With this…
Cardiac ultrasound (US) scanning is a commonly used techniques in cardiology to diagnose the health of the heart and its proper functioning. Therefore, it is necessary to consider ways to automate these tasks and assist medical…
Quantum simulation of chemistry and materials is predicted to be an important application for both near-term and fault-tolerant quantum devices. However, at present, developing and studying algorithms for these problems can be difficult due…
We introduce Atomistic learned potentials in JAX (apax), a flexible and efficient open source software package for training and inference of machine-learned interatomic potentials. Built on the JAX framework, apax supports GPU acceleration…
The nuclear-electronic orbital (NEO) method is a well-established approach for treating nuclei quantum mechanically in molecular systems beyond the usual Born-Oppenheimer approximation. In this work, we present a strategy to implement the…
Quantum computation has emerged as a powerful computational medium of our time, having demonstrated the remarkable efficiency in factoring a positive integer and searching databases faster than any currently known classical computing…
Orbital-free density functional theory (OF-DFT) provides an alternative approach for calculating the molecular electronic energy, relying solely on the electron density. In OF-DFT, both the ground-state density is optimized variationally to…
Progress in several areas of computer science has been enabled by comfortable and efficient means of experimentation, clear interfaces, and interchangable components, for example using OpenCV for computer vision or ROS for robotics. We…
Background and Objective: Computational ultrasound imaging has become a well-established methodology in the ultrasound community. Simulations of ultrasound sequences and images allow the study of innovative techniques in terms of emission…
We present the TRIQS/DFTTools package, an application based on the TRIQS library that connects this toolbox to realistic materials calculations based on density functional theory (DFT). In particular, TRIQS/DFTTools together with TRIQS…
Quantum computing (QC) has gained significant attention over the past two decades due to its potential for speeding up classically demanding tasks. This transition from an academic focus to a thriving commercial sector is reflected in…
The Accurate Particle Tracer (APT) code is designed for large-scale particle simulations on dynamical systems. Based on a large variety of advanced geometric algorithms, APT possesses long-term numerical accuracy and stability, which are…
Modeling latent clinical constructs from unconstrained clinical interactions is a unique challenge in affective computing. We present ADAPTS (Agentic Decomposition for Automated Protocol-agnostic Tracking of Symptoms), a framework for…
An increasingly salient public policy challenge is how to manage the growing number of satellites in orbit, including large constellations. Many policy initiatives have been proposed that attempt to address the problem from different…