| 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 | 153 | 2020 |
| 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 | 83 | 2023 |
| 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 | 78 | 2022 |
| 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 | 73 | 2019 |
| PRISMS: An Integrated, Open-Source Framework for Accelerating Predictive Structural Materials Science. JE Allison, WB Andrews, T Berman, S DeWitt, A Githens, Z Huang, ... JOM: The Journal of The Minerals, Metals & Materials Society (TMS) 70 (10), 2018 | 54 | 2018 |
| 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 | 48 | 2023 |
| Effect of hydrogen on plasticity of α-Fe: A multi-scale assessment P Kumar, MM Ludhwani, S Das, V Gavini, A Kanjarla, I Adlakha International Journal of Plasticity 165, 103613, 2023 | 35 | 2023 |
| An efficient fourth-order low dispersive finite difference scheme for a 2-D acoustic wave equation S Das, W Liao, A Gupta Journal of computational and Applied Mathematics 258, 151-167, 2014 | 35 | 2014 |
| Real-space formulation of orbital-free density functional theory using finite-element discretization: The case for Al, Mg, and Al-Mg intermetallics S Das, M Iyer, V Gavini Physical Review B 92 (1), 014104, 2015 | 34 | 2015 |
| Atomistic Simulations and Machine Learning of Solute Grain Boundary Segregation in Mg Alloys at Finite Temperatures V Menon, S Das, V Gavini, L Qi Available at SSRN 4546828, 2023 | 27 | 2023 |
| Electronic structure study of screw dislocation core energetics in Aluminum and core energetics informed forces in a dislocation aggregate S Das, V Gavini Journal of the Mechanics and Physics of Solids 104, 115-143, 2017 | 27 | 2017 |
| Fast and scalable finite-element based approach for density functional theory calculations using projector augmented wave method K Ramakrishnan, S Das, P Motamarri Physical Review B 111 (3), 035101, 2025 | 12 | 2025 |
| Bridging scales with Machine Learning: From first principles statistical mechanics to continuum phase field computations to study order–disorder transitions in LixCoO2 MF Shojaei, J Holber, S Das, GH Teichert, T Mueller, L Hung, V Gavini, ... Journal of the Mechanics and Physics of Solids 190, 105726, 2024 | 11 | 2024 |
| MiMiC: A high-performance framework for multiscale molecular dynamics simulations A Antalík, A Levy, S Kvedaravičiūtė, SK Johnson, D Carrasco-Busturia, ... The Journal of Chemical Physics 161 (2), 2024 | 9 | 2024 |
| Accelerating self-consistent field iterations in Kohn-Sham density functional theory using a low-rank approximation of the dielectric matrix S Das, V Gavini Physical Review B 107 (12), 125133, 2023 | 9 | 2023 |
| Modulating the microscopic lattice distortions through the Al-rich layers for boosting the ferroelectricity in Al: HfO2 nanofilms L Yao, S Das, X Liu, K Wu, Y Cheng, V Gavini, B Xiao Journal of Physics D: Applied Physics 55 (45), 455501, 2022 | 8 | 2022 |
| Numerical stability analysis of linear incommensurate fractional order systems S Das, A Chatterjee Journal of Computational and Nonlinear Dynamics 8 (4), 041012, 2013 | 8 | 2013 |
| Simple recipe for accurate solution of fractional order equations S Das, A Chatterjee Journal of Computational and Nonlinear Dynamics 8 (3), 2013 | 8 | 2013 |
| Tucker Tensor Approach for Accelerating Fock Exchange Computations in a Real-Space Finite-Element Discretization of Generalized Kohn–Sham Density Functional Theory V Subramanian, S Das, V Gavini Journal of Chemical Theory and Computation 20 (9), 3566-3579, 2024 | 7 | 2024 |
| Origins of the transformability of Nickel-Titanium shape memory alloys X Chen, C Ophus, C Song, J Ciston, S Das, Y Song, Y Chumlyakov, ... arXiv preprint arXiv:1901.06332, 2019 | 7 | 2019 |
Vikram GaviniUniversity of MichiganVerified email at umich.edu
