| 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 | 178 | 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 | 172 | 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 | 172 | 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 | 131 | 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 | 101 | 2020 |
| 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 | 97 | 2007 |
| 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 | 97 | 2002 |
| 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 | 92 | 2020 |
| Exact exchange-correlation potentials from ground-state electron densities B Kanungo, PM Zimmerman, V Gavini Nature Communications 10, 4497, 2019 | 73 | 2019 |
| 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 | 70 | 2012 |
| Vacancy clustering and prismatic dislocation loop formation in aluminum V Gavini, K Bhattacharya, M Ortiz Physical Review B 76 (18), 180101, 2007 | 66 | 2007 |
| 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 | 54 | 2012 |
| 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 | 49 | 2019 |
| 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 | 49 | 2017 |
| Backbone charge transport in double-stranded DNA R Zhuravel, H Huang, G Polycarpou, S Polydorides, P Motamarri, ... Nature nanotechnology 15 (10), 836-840, 2020 | 48 | 2020 |
| 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 |
| 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 | 39 | 2018 |
| A field theoretical approach to the quasi-continuum method M Iyer, V Gavini Journal of the Mechanics and Physics of Solids 59 (8), 1506-1535, 2011 | 39 | 2011 |
| Effect of cell size on the energetics of vacancies in aluminum studied via orbital-free density functional theory B Radhakrishnan, V Gavini Physical Review B 82 (9), 094117, 2010 | 38 | 2010 |
| Electronic-structure study of an edge dislocation in aluminum and the role of macroscopic deformations on its energetics M Iyer, B Radhakrishnan, V Gavini Journal of the Mechanics and Physics of Solids 76, 260-275, 2015 | 35 | 2015 |
Phani MotamarriAssistant Professor, Indian Institute of Science BangaloreVerified email at iisc.ac.in
