699 citations · 767 across the 15 of their papers we have counts for
3 papers · 1 filter
Guiding Application Users via Estimation of Computational Resources for Massively Parallel Chemistry Computations
Tanzila Tabassum, Omer Subasi, Ajay Panyala +6
In this work, we develop machine learning (ML) based strategies to predict resources (costs) required for massively parallel chemistry computations, such as coupled-cluster methods…
Integrated Software/Hardware Execution Models for High-Accuracy Methods in Chemistry
Nicholas Bauman, Ajay Panyala, Libor Veis +7
The effective deployment and application of advanced methodologies for quantum chemistry is inherently linked to the optimal usage of emerging and highly diversified computational…
Coupled Cluster Downfolding Theory in Simulations of Chemical Systems on Quantum Hardware
Nicholas P. Bauman, Muqing Zheng, Chenxu Liu +5
The practical application of quantum technologies to chemical problems faces significant challenges, particularly in the treatment of realistic basis sets and the accurate inclusio…