| Higher-order adaptive finite-element methods for Kohn–Sham density functional theory P Motamarri, MR Nowak, K Leiter, J Knap, V Gavini Journal of Computational Physics 253, 308-343, 2013 | 173 | 2013 |
| DFT-FE–A massively parallel adaptive finite-element code for large-scale density functional theory calculations P Motamarri, S Das, S Rudraraju, K Ghosh, D Davydov, V Gavini Computer Physics Communications 246, 106853, 2020 | 99 | 2020 |
| Backbone charge transport in double-stranded DNA R Zhuravel, H Huang, G Polycarpou, S Polydorides, P Motamarri, ... Nature nanotechnology 15 (10), 836-840, 2020 | 51 | 2020 |
| Fast, scalable and accurate finite-element based ab initio calculations using mixed precision computing: 46 PFLOPS simulation of a metallic dislocation system S Das, P Motamarri, V Gavini, B Turcksin, YW Li, B Leback Proceedings of the international conference for high performance computing …, 2019 | 51 | 2019 |
| Subquadratic-scaling subspace projection method for large-scale Kohn-Sham density functional theory calculations using spectral finite-element discretization P Motamarri, V Gavini Physical Review B 90 (11), 115127, 2014 | 50* | 2014 |
| Prisms: An integrated, open-source framework for accelerating predictive structural materials science LK Aagesen, JF Adams, JE Allison, WB Andrews, V Araullo-Peters, ... JOM 70, 2298-2314, 2018 | 44 | 2018 |
| DFT-FE 1.0: A massively parallel hybrid CPU-GPU density functional theory code using finite-element discretization S Das, P Motamarri, V Subramanian, DM Rogers, V Gavini Computer Physics Communications 280, 108473, 2022 | 34 | 2022 |
| Unified analytical solution for dynamic elastic buckling of beams for various boundary conditions and loading rates P Motamarri, S Suryanarayan International Journal of Mechanical Sciences 56 (1), 60-69, 2012 | 24 | 2012 |
| Configurational forces in electronic structure calculations using Kohn-Sham density functional theory P Motamarri, V Gavini Physical Review B 97 (16), 165132, 2018 | 23 | 2018 |
| Roadmap on electronic structure codes in the exascale era V Gavini, S Baroni, V Blum, DR Bowler, A Buccheri, JR Chelikowsky, ... Modelling and Simulation in Materials Science and Engineering 31 (6), 063301, 2023 | 22 | 2023 |
| An energy-momentum conserving algorithm for nonlinear transient analysis within the framework of hybrid elements CS Jog, P Motamarri Journal of Mechanics of Materials and Structures 4 (1), 157-186, 2009 | 20 | 2009 |
| Tucker-tensor algorithm for large-scale Kohn-Sham density functional theory calculations P Motamarri, V Gavini, T Blesgen Physical Review B 93 (12), 125104, 2016 | 17 | 2016 |
| Structural topology synthesis with dynamics and nonlinearities using equivalent linear systems P Motamarri, A Ramani, A Kaushik Structural and Multidisciplinary Optimization 45 (4), 545-558, 2012 | 16 | 2012 |
| Spectrum-splitting approach for Fermi-operator expansion in all-electron Kohn-Sham DFT calculations P Motamarri, V Gavini, K Bhattacharya, M Ortiz Physical Review B 95 (3), 035111, 2017 | 15 | 2017 |
| Tensor-structured algorithm for reduced-order scaling large-scale Kohn–Sham density functional theory calculations CC Lin, P Motamarri, V Gavini npj Computational Materials 7 (1), 50, 2021 | 6 | 2021 |
| Large-Scale Materials Modeling at Quantum Accuracy: Ab Initio Simulations of Quasicrystals and Interacting Extended Defects in Metallic Alloys S Das, B Kanungo, V Subramanian, G Panigrahi, P Motamarri, D Rogers, ... Proceedings of the International Conference for High Performance Computing …, 2023 | 5 | 2023 |
| Subspace recursive Fermi-operator expansion strategies for large-scale DFT eigenvalue problems on HPC architectures S Khadatkar, P Motamarri The Journal of Chemical Physics 159 (3), 2023 | 3 | 2023 |
| NURBS-based non-periodic finite element framework for Kohn-Sham density functional theory calculations İ Temizer, P Motamarri, V Gavini Journal of Computational Physics 410, 109364, 2020 | 3 | 2020 |
| Higher-order adaptive finite-element methods for orbital-free density functional theory P Motamarri, M Iyer, J Knap, V Gavini Journal of Computational Physics 231 (20), 6596-6621, 2012 | 3* | 2012 |
| Fast hardware-aware matrix-free computations of higher-order finite-element discretized matrix multi-vector products N Kodali, G Panigrahi, D Panda, P Motamarri arXiv preprint arXiv:2208.07129, 2022 | 1 | 2022 |
