12 citations · 12 across the 4 of their papers we have counts for
4 papers
An Agentic Orchestration of Atomistic Simulations
Rahul Somasundaram, Adela Habib, Khanh Dang +12
Atomistic simulations are central to materials design, but their execution involves complex, multi-step workflows that require significant human expertise. Here, we present an agen…
Susceptibility Formulation of Density Matrix Perturbation Theory
Anders M. N. Niklasson, Adela Habib, Joshua Finkelstein +1
Density matrix perturbation theory based on recursive Fermi-operator expansions provides a computationally efficient framework for time-independent response calculations in quantum…
Efficient Mixed-Precision Matrix Factorization of the Inverse Overlap Matrix in Electronic Structure Calculations with AI-Hardware and GPUs
Adela Habib, Joshua Finkelstein, Anders M. N. Niklasson
In recent years, a new kind of accelerated hardware has gained popularity in the Artificial Intelligence (AI) and Machine Learning (ML) communities which enables extremely high-per…
Machine Learning Models Capture Plasmon Dynamics in Ag Nanoparticles
Adela Habib, Nicholas Lubbers, Sergei Tretiak +1
Highly energetic electron-hole pairs (hot carriers) formed from plasmon decay in metallic nanostructures promise sustainable pathways for energy-harvesting devices. However, effici…