Vikram Gavini

DFT-FE – A massively parallel adaptive finite-element code for large-scale density functional theory calculations

Phani Motamarri, Sambit Das, Shiva Rudraraju et al. · Computer Physics Communications · 2019 · 186 citations · Full text

Numerical Analysis, Finite Element Method, Numerical Computation +9

Effect of Length and Contact Chemistry on the Electronic Structure and Thermoelectric Properties of Molecular Junctions

Aaron Tan, Janakiraman Balachandran, Seid Sadat et al. · Journal of the American Chemical Society · 2011 · 182 citations

Engineering, Aromatic Molecules, Computational Chemistry +24

Determining plasmonic hot-carrier energy distributions via single-molecule transport measurements

Harsha Reddy, Kun Wang, Zhaxylyk A. Kudyshev et al. · Science · 2020 · 149 citations · Full text

Quasi-continuum orbital-free density-functional theory: A route to multi-million atom non-periodic DFT calculation

Vikram Gavini, Kaushik Bhattacharya, M. Ortíz · Journal of the Mechanics and Physics of Solids · 2007 · 144 citations

Engineering, Physics, Natural Sciences +7

Higher-order adaptive finite-element methods for Kohn–Sham density functional theory

Phani Motamarri, Mark Nowak, Kenneth Leiter et al. · Journal of Computational Physics · 2013 · 133 citations · Full text

Numerical Analysis, Finite Element Method, Engineering +3