Large-Scale Materials Modeling at Quantum Accuracy: Ab Initio Simulations of Quasicrystals and Interacting Extended Defects in Metallic Alloys. - Sambit Das; Bikash Kanungo; Vishal Subramanian; Gourab Panigrahi; Phani Motamarri; David M. Rogers 001; Paul M. Zimmerman; Vikram Gavini (SC, 2023)

Exponential time propagators for elastodynamics. - Paavai Pari; Bikash Kanungo; Vikram Gavini (CoRR, 2024)

Learning local and semi-local density functionals from exact exchange-correlation potentials and energies. - Bikash Kanungo; Jeffrey Hatch; Paul M. Zimmerman; Vikram Gavini (CoRR, 2024)

Examining the Impact of Local Constraint Violations on Energy Computations in DFT. - Vaibhav Khanna; Bikash Kanungo; Vikram Gavini; Ambuj Tewari; Paul M. Zimmerman (J. Comput. Chem., 2025)