699 citations · 767 across the 15 of their papers we have counts for
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How Accurately Can We Describe Spin Crossover?
Angel Albavera-Mata, Daniel Mej{í}a-Rodr{í}guez, Niranjan Govind +3
The complicated physicochemical properties of metal complexes that exhibit thermal spin crossover make it difficult for routine electronic structure calculations to yield an accura…
Prediction of Runtime Parameters of Parallel Chemistry Applications via Active and Generative Learning
Tanzila Tabassum, Omer Subasi, Ajay Panyala +5
In this work, we develop two main Machine Learning based approaches to predict the runtime parameters of highly scalable parallel chemistry computations.These approaches employ act…
Quantum Information Harvesting with the Parallel Quantum Flow Algorithm
Nicholas P. Bauman, Ajay Panyala, Chenxu Liu +3
The Quantum Flow (QFlow) algorithm provides a resource-efficient framework for describing correlated many-body systems on hybrid quantum-classical architectures. By enabling parall…