Seuraa
Vikram Gavini
Nimike
Viittaukset
Viittaukset
Vuosi
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
2032011
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
1812013
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
1792007
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
1482010
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
1432020
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
1252020
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
1032002
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
1022007
Exact exchange-correlation potentials from ground-state electron densities
B Kanungo, PM Zimmerman, V Gavini
Nature Communications 10, 4497, 2019
1002019
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
772012
Backbone charge transport in double-stranded DNA
R Zhuravel, H Huang, G Polycarpou, S Polydorides, P Motamarri, ...
Nature nanotechnology 15 (10), 836-840, 2020
762020
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
712007
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
622019
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
572022
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
572012
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
552017
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
502023
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
502018
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
472014
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
442019
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Artikkelit 1–20