Massively parallel GPU enabled third-order cluster perturbation excitation energies for cost-effective large scale excitation energy calculations Journal April, 2023
A Backend-agnostic, Quantum-classical Framework for Simulations of Chemistry in C++ Journal March, 2023
Machine Learning for First Principles Calculations of Material Properties for Ferromagnetic Materials Conference Paper January, 2023
Good Vibrations: Calculating Excited-State Frequencies Using Ground-State Self-Consistent Field Models Journal November, 2022
DFT-FE 1.0: A massively parallel hybrid CPU-GPU density functional theory code using finite-element discretization Journal November, 2022
