Higher-order adaptive finite-element methods for orbital-free density functional theory. - Phani Motamarri; Mrinal Iyer; Jaroslaw Knap; Vikram Gavini (J. Comput. Phys., 2012)

Higher-order adaptive finite-element methods for Kohn-Sham density functional theory. - Phani Motamarri; Michael R. Nowak; Kenneth W. Leiter; Jaroslaw Knap; Vikram Gavini (J. Comput. Phys., 2013)

Fast, scalable and accurate finite-element based ab initio calculations using mixed precision computing: 46 PFLOPS simulation of a metallic dislocation system. - Sambit Das; Phani Motamarri; Vikram Gavini; Bruno Turcksin; Ying Wai Li; Brent Leback (SC, 2019)

DFT-FE - A massively parallel adaptive finite-element code for large-scale density functional theory calculations. - Phani Motamarri; Sambit Das; Shiva Rudraraju; Krishnendu Ghosh; Denis Davydov; Vikram Gavini (Comput. Phys. Commun., 2020)

NURBS-based non-periodic finite element framework for Kohn-Sham density functional theory calculations. - Ilker Temizer; Phani Motamarri; Vikram Gavini (J. Comput. Phys., 2020)

DFT-FE 1.0: A massively parallel hybrid CPU-GPU density functional theory code using finite-element discretization. - Sambit Das; Phani Motamarri; Vishal Subramanian; David M. Rogers 001; Vikram Gavini (Comput. Phys. Commun., 2022)

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)

Fast hardware-aware matrix-free algorithms for higher-order finite-element discretized matrix multivector products on distributed systems. - Gourab Panigrahi; Nikhil Kodali; Debashis Panda; Phani Motamarri (J. Parallel Distributed Comput., 2024)

Robust Lightweight Graph Neural Network Framework for Accelerating Crystal Structure Prediction. - Rushikesh Pawar; Ashish Rout; Satadeep Bhattacharjee; Phani Motamarri (J. Chem. Inf. Model., 2025)

Residual-based Chebyshev filtered subspace iteration for sparse Hermitian eigenvalue problems tolerant to inexact matrix-vector products. - Nikhil Kodali; Kartick Ramakrishnan; Phani Motamarri (CoRR, 2025)