Publications (10)
The Quantum Hamiltonian Analysis Toolkit: Lowering the Barrier to Quantum Computing with Hamiltonians
Brendan K. Krueger, Stephan Eidenbenz, Shamminuj Aktar +8
We present the Quantum Hamiltonian Analysis Toolkit (QHAT), a newly developed application that provides a user-friendly interface for studying Hamiltonians and performing Hamiltoni…
Quantum-centric Supercomputing for Materials Science: A Perspective on Challenges and Future Directions
Yuri Alexeev, Maximilian Amsler, Paul Baity +124
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 e…
Rubric-Grounded RL: Structured Judge Rewards for Generalizable Reasoning
Manish Bhattarai, Ismael Boureima, Nishath Rajiv Ranasinghe +2
We argue that decomposing reward into weighted, verifiable criteria and using an LLM judge to score them provides a partial-credit optimization signal: instead of a binary outcome…
Modeling and Predicting Power Consumption of High Performance Computing Jobs
Curtis Storlie, Joe Sexton, Scott Pakin +3
Power is becoming an increasingly important concern for large supercomputing centers. Due to cost concerns, data centers are becoming increasingly limited in their ability to enhan…
Breaking the Molecular Dynamics Timescale Barrier Using a Wafer-Scale System
Kylee Santos, Stan Moore, Tomas Oppelstrup +11
Molecular dynamics (MD) simulations have transformed our understanding of the nanoscale, driving breakthroughs in materials science, computational chemistry, and several other fiel…
Breaking the mold: overcoming the time constraints of molecular dynamics on general-purpose hardware
Danny Perez, Aidan Thompson, Stan Moore +11
The evolution of molecular dynamics (MD) simulations has been intimately linked to that of computing hardware. For decades following the creation of MD, simulations have improved w…
Performing Fully Parallel Constraint Logic Programming on a Quantum Annealer
Scott Pakin
A quantum annealer exploits quantum effects to solve a particular type of optimization problem. The advantage of this specialized hardware is that it effectively considers all poss…
Quantum Algorithm Implementations for Beginners
Abhijith J., Adetokunbo Adedoyin, John Ambrosiano +31
As quantum computers become available to the general public, the need has arisen to train a cohort of quantum programmers, many of whom have been developing classical computer prog…
Productive Quantum Programming Needs Better Abstract Machines
Santiago Núñez-Corrales, Olivia Di Matteo, John Dumbell +4
An effective, accessible abstraction hierarchy has made using and programming computers possible for people across all disciplines. Establishing such a hierarchy for quantum progra…
QCaMP: A 4-Week Summer Camp Introducing High School Students to Quantum Information Science and Technology
Megan Ivory, Jan Balewski, Alisa Bettale +13
The 2024 Quantum Computing, Math and Physics Camp (QCaMP) for Students was a 4-week long summer camp aimed at introducing high school students to quantum concepts and careers, incl…