| Effect of length and contact chemistry on the electronic structure and thermoelectric properties of molecular junctions A Tan, J Balachandran, S Sadat, V Gavini, BD Dunietz, SY Jang, P Reddy Journal of the American Chemical Society 133 (23), 8838-8841, 2011 | 203 | 2011 |
| 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 | 182 | 2013 |
| Quasi-continuum orbital-free density-functional theory: A route to multi-million atom non-periodic DFT calculation V Gavini, K Bhattacharya, M Ortiz Journal of the Mechanics and Physics of Solids 55 (4), 697-718, 2007 | 179 | 2007 |
| Non-periodic finite-element formulation of Kohn–Sham density functional theory P Suryanarayana, V Gavini, T Blesgen, K Bhattacharya, M Ortiz Journal of the Mechanics and Physics of Solids 58 (2), 256-280, 2010 | 149 | 2010 |
| Determining plasmonic hot-carrier energy distributions via single-molecule transport measurements H Reddy, K Wang, Z Kudyshev, L Zhu, S Yan, A Vezzoli, SJ Higgins, ... Science 369 (6502), 423-426, 2020 | 143 | 2020 |
| 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 | 126 | 2020 |
| Modelling and analysis of abrasive water jet cut surface topography G Vikram, NR Babu International Journal of Machine Tools and Manufacture 42 (12), 1345-1354, 2002 | 104 | 2002 |
| Non-periodic finite-element formulation of orbital-free density functional theory V Gavini, J Knap, K Bhattacharya, M Ortiz Journal of the Mechanics and Physics of Solids 55 (4), 669-696, 2007 | 102 | 2007 |
| Exact exchange-correlation potentials from ground-state electron densities B Kanungo, PM Zimmerman, V Gavini Nature Communications 10, 4497, 2019 | 100 | 2019 |
| Backbone charge transport in double-stranded DNA R Zhuravel, H Huang, G Polycarpou, S Polydorides, P Motamarri, ... Nature nanotechnology 15 (10), 836-840, 2020 | 77 | 2020 |
| End-Group Induced Charge Transfer in Molecular Junctions: Effect on Electronic-Structure and Thermopower J Balachandran, P Reddy, BD Dunietz, V Gavini The Journal of Physical Chemistry Letters, 2012 | 77 | 2012 |
| Vacancy clustering and prismatic dislocation loop formation in aluminum V Gavini, K Bhattacharya, M Ortiz Physical Review B—Condensed Matter and Materials Physics 76 (18), 180101, 2007 | 71 | 2007 |
| 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 | 62 | 2019 |
| 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 | 57 | 2022 |
| Length dependence of frontier orbital alignment in aromatic molecular junctions A Tan, J Balachandran, BD Dunietz, SY Jang, V Gavini, P Reddy Applied Physics Letters 101 (24), 2012 | 57 | 2012 |
| Large-scale all-electron density functional theory calculations using an enriched finite-element basis B Kanungo, V Gavini Physical Review B 95 (3), 035112, 2017 | 55 | 2017 |
| 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 | 52 | 2023 |
| PRISMS: An Integrated, Open-Source Framework for Accelerating Predictive Structural Materials Science LK Aagesen, JF Adams, JE Allison, WB Andrews, V Araullo-Peters, ... JOM, 1-17, 2018 | 50 | 2018 |
| 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 | 47 | 2014 |
| All-electron density functional calculations for electron and nuclear spin interactions in molecules and solids K Ghosh, H Ma, V Gavini, G Galli Physical Review Materials 3 (4), 043801, 2019 | 44 | 2019 |
Sambit DasAssistant Research Scientist, University of MichiganE-mail megerősítve itt: umich.edu