Approximation of the electron density of Aluminium clusters in tensor-product format. - T. Blesgen; Vikram Gavini; Venera Khoromskaia (J. Comput. Phys., 2012)

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)

LixCoO2 phase stability studied by machine learning-enabled scale bridging between electronic structure, statistical mechanics and phase field theories. - Gregory H. Teichert; Sambit Das; Muratahan Aykol; Chirranjeevi Balaji Gopal; Vikram Gavini; Krishna C. Garikipati (CoRR, 2021)

Treecode-accelerated Green iteration for Kohn-Sham density functional theory. - Nathan Vaughn; Vikram Gavini; Robert Krasny (J. Comput. Phys., 2021)

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)

Bridging scales with Machine Learning: From first principles statistical mechanics to continuum phase field computations to study order disorder transitions in LixCoO2. - Gregory H. Teichert; Sambit Das; Mostafa Faghih Shojaei; Jamie Holber; Timothy Mueller; Linda Hung; Vikram Gavini; Krishna C. Garikipati (CoRR, 2023)

TTDFT: A GPU accelerated Tucker tensor DFT code for large-scale Kohn-Sham DFT calculations. - Chih-Chuen Lin; Vikram Gavini (Comput. Phys. Commun., 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)