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V. Gavini · SciRah

Researcher profile · Semantic Scholar

V. Gavini

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V. Gavini — researcher profile on SciRah

h-index: 28
Works: 111
Citations: 2,565

Most-cited papers

DFT-FE - A massively parallel adaptive finite-element code for large-scale density functional theory calculations
P. Motamarri, Sambit Das, S. Rudraraju, Krishnendu Ghosh +2 more
2019Computer Physics Communications200 citations Open access
Semantic Scholar
Effect of length and contact chemistry on the electronic structure and thermoelectric properties of molecular junctions.
A. Tan, J. Balachandran, Seid M. Sadat, V. Gavini +3 more
2011Journal of the American Chemical Society166 citations Open access
Semantic Scholar
Higher-order adaptive finite-element methods for Kohn-Sham density functional theory
P. Motamarri, Michael R. Nowak, K. Leiter, J. Knap +1 more
2012Journal of Computational Physics156 citations Open access
Semantic Scholar
Determining plasmonic hot-carrier energy distributions via single-molecule transport measurements
H. Reddy, Kun Wang, Z. Kudyshev, Lin-Xiao Zhu +8 more
2020Science127 citations
Semantic Scholar
Non-periodic finite-element formulation of Kohn–Sham density functional theory
Phanish Suryanarayana, V. Gavini, T. Blesgen, K. Bhattacharya +1 more
2010122 citations Open access
Semantic Scholar
Exact exchange-correlation potentials from ground-state electron densities
Bikash Kanungo, P. Zimmerman, V. Gavini
2019Nature Communications91 citations Open access
Semantic Scholar
DFT-FE 1.0: A massively parallel hybrid CPU-GPU density functional theory code using finite-element discretization
Sambit Das, P. Motamarri, Vishal Subramanian, David M. Rogers +1 more
2022Computer Physics Communications89 citations Open access
Semantic Scholar
Fast, Scalable and Accurate Finite-Element Based Ab Initio Calculations Using Mixed Precision Computing: 46 PFLOPS Simulation of a Metallic Dislocation System
Sambit Das, P. Motamarri, V. Gavini, B. Turcksin +2 more
2019International Conference for High Performance Computing, Networking, Storage and Analysis81 citations Open access
Semantic Scholar
All-electron density functional calculations for electron and nuclear spin interactions in molecules and solids
Krishnendu Ghosh, He Ma, V. Gavini, G. Galli
2019PHYSICAL REVIEW MATERIALS80 citations Open access
Semantic Scholar
Backbone charge transport in double-stranded DNA
R. Zhuravel, Haichao Huang, Georgia Polycarpou, Savvas Polydorides +10 more
2020Nature Nanotechnology73 citations
Semantic Scholar
End-Group Induced Charge Transfer in Molecular Junctions: Effect on Electronic-Structure and Thermopower
J. Balachandran, P. Reddy, B. Dunietz, V. Gavini
201265 citations
Semantic Scholar
Roadmap on electronic structure codes in the exascale era
V. Gavini, S. Baroni, V. Blum, D. Bowler +37 more
2022Modelling and Simulation in Materials Science and Engineering56 citations Open access
Semantic Scholar
Large-Scale Materials Modeling at Quantum Accuracy: Ab Initio Simulations of Quasicrystals and Interacting Extended Defects in Metallic Alloys
Sambit Das, Bikash Kanungo, Vishal Subramanian, Gourab Panigrahi +4 more
2023International Conference for High Performance Computing, Networking, Storage and Analysis52 citations Open access
Semantic Scholar
Length dependence of frontier orbital alignment in aromatic molecular junctions
A. Tan, J. Balachandran, B. Dunietz, S. Jang +2 more
201249 citations Open access
Semantic Scholar
PRISMS: An Integrated, Open-Source Framework for Accelerating Predictive Structural Materials Science
L. Aagesen, J. F. Adams, J. Allison, W. Andrews +36 more
2018JOM42 citations Open access
Semantic Scholar
Subquadratic-scaling subspace projection method for large-scale Kohn-Sham density functional theory calculations using spectral finite-element discretization
P. Motamarri, V. Gavini
201441 citations Open access
Semantic Scholar
Atomistic simulations and machine learning of solute grain boundary segregation in Mg alloys at finite temperatures
V. Menon, Sambit Das, V. Gavini, L. Qi
2023Acta Materialia38 citations Open access
Semantic Scholar
Higher-order adaptive finite-element methods for orbital-free density functional theory
P. Motamarri, M. Iyer, J. Knap, V. Gavini
2011Journal of Computational Physics38 citations Open access
Semantic Scholar
Large-scale all-electron density functional theory calculations using an enriched finite-element basis
Bikash Kanungo, V. Gavini
201637 citations Open access
Semantic Scholar
Unconventional Error Cancellation Explains the Success of Hartree-Fock Density Functional Theory for Barrier Heights.
Bikash Kanungo, Aaron D. Kaplan, C. Shahi, V. Gavini +1 more
2023Journal of Physical Chemistry Letters35 citations Open access
Semantic Scholar
A field theoretical approach to the quasi-continuum method
M. Iyer, V. Gavini
201134 citations
Semantic Scholar
Effect of hydrogen on plasticity of <mml:math xmlns:mml="http://www.w3.org/1998/Math/MathML" display="inline" id="d1e2751" altimg="si15.svg"><mml:mi>α</mml:mi></mml:math>-Fe: A multi-scale assessment
Pranav Kumar, Mohit M. Ludhwani, Sambit Das, V. Gavini +2 more
2023International journal of plasticity32 citations Open access
Semantic Scholar
Spin–spin interactions in defects in solids from mixed all-electron and pseudopotential first-principles calculations
Krishnendu Ghosh, He Ma, M. Onizhuk, V. Gavini +1 more
2021npj Computational Materials31 citations Open access
Semantic Scholar
Electronic-structure study of an edge dislocation in Aluminum and the role of macroscopic deformations on its energetics
M. Iyer, Balachandran Radhakrishnan, V. Gavini
201430 citations Open access
Semantic Scholar
Energetics and nucleation of point defects in aluminum under extreme tensile hydrostatic stresses
M. Iyer, V. Gavini, T. Pollock
201429 citations
Semantic Scholar
A Comparison of Exact and Model Exchange-Correlation Potentials for Molecules.
Bikash Kanungo, P. Zimmerman, V. Gavini
2021Journal of Physical Chemistry Letters27 citations Open access
Semantic Scholar
The Materials Research Platform: Defining the Requirements from User Stories
M. Aykol, J. Hummelshøj, Abraham Anapolsky, Koutarou Aoyagi +40 more
2019Matter26 citations Open access
Semantic Scholar
Configurational forces in electronic structure calculations using Kohn-Sham density functional theory
P. Motamarri, V. Gavini
201725 citations Open access
Semantic Scholar
Real-space formulation of orbital-free density functional theory using finite-element discretization: The case for Al, Mg, and Al-Mg intermetallics
Sambit Das, M. Iyer, V. Gavini
201525 citations Open access
Semantic Scholar
Electronic structure study of screw dislocation core energetics in Aluminum and core energetics informed forces in a dislocation aggregate
Sambit Das, V. Gavini
201721 citations Open access
Semantic Scholar
How Does HF-DFT Achieve Chemical Accuracy for Water Clusters?
Aaron D. Kaplan, Chandra Shahi, Raj K. Sah, Pradeep Bhetwal +3 more
2024Journal of Chemical Theory and Computation18 citations Open access
Semantic Scholar
Orbital-free density functional theory study of the energetics of vacancy clustering and prismatic dislocation loop nucleation in aluminium
Balachandran Radhakrishnan, V. Gavini
201617 citations Open access
Semantic Scholar
Tensor-structured algorithm for reduced-order scaling large-scale Kohn–Sham density functional theory calculations
Chih-Chuen Lin, P. Motamarri, V. Gavini
2020npj Computational Materials16 citations Open access
Semantic Scholar
Learning local and semi-local density functionals from exact exchange-correlation potentials and energies
Bikash Kanungo, Jeffrey Hatch, Paul M. Zimmerman, V. Gavini
2024Science Advances15 citations Open access
Semantic Scholar
Quasicrystal stability and nucleation kinetics from density functional theory
Woohyeon Baek, Sambit Das, S. Tan, V. Gavini +1 more
2024Nature Physics14 citations Open access
Semantic Scholar
Exchange correlation potentials from full configuration interaction in a Slater orbital basis.
Soumi Tribedi, Duy-Khoi Dang, Bikash Kanungo, V. Gavini +1 more
2023Journal of Chemical Physics14 citations Open access
Semantic Scholar
Exact and Model Exchange-Correlation Potentials for Open-Shell Systems.
Bikash Kanungo, Jeffrey Hatch, P. Zimmerman, V. Gavini
2023Journal of Physical Chemistry Letters13 citations Open access
Semantic Scholar
Real time time-dependent density functional theory using higher order finite-element methods
Bikash Kanungo, V. Gavini
2018Physical review B13 citations Open access
Semantic Scholar
Tucker-tensor algorithm for large-scale Kohn-Sham density functional theory calculations
P. Motamarri, V. Gavini, T. Blesgen
201613 citations Open access
Semantic Scholar
MiMiC: A high-performance framework for multiscale molecular dynamics simulations.
Andrej Antalík, Andrea Levy, Sonata Kvedaravičiūtė, Sophia K. Johnson +12 more
2024Journal of Chemical Physics12 citations Open access
Semantic Scholar
Classical density functional theory and the phase-field crystal method using a rational function to describe the two-body direct correlation function.
N. Pisutha-Arnond, V. W. Chan, M. Iyer, V. Gavini +1 more
2013Physical review. E, Statistical, nonlinear, and soft matter physics12 citations Open access
Semantic Scholar
End-Group Influence on Frontier Molecular Orbital Reorganization and Thermoelectric Properties of Molecular Junctions
J. Balachandran, P. Reddy, B. Dunietz, V. Gavini
201312 citations
Semantic Scholar
Fast and robust all-electron density functional theory calculations in solids using orthogonalized enriched finite elements
Nelson D. Rufus, Bikash Kanungo, V. Gavini
2020Physical review B11 citations Open access
Semantic Scholar
Spectrum-splitting approach for Fermi-operator expansion in all-electron Kohn-Sham DFT calculations
P. Motamarri, V. Gavini, K. Bhattacharya, M. Ortiz
201611 citations Open access
Semantic Scholar
Approximation of the electron density of Aluminium clusters in tensor-product format
T. Blesgen, V. Gavini, V. Khoromskaia
2012Journal of Computational Physics11 citations Open access
Semantic Scholar
Bridging scales with Machine Learning: From first principles statistical mechanics to continuum phase field computations to study order disorder transitions in LixCoO2
G. Teichert, Sambit Das, M. F. Shojaei, J. Holber +4 more
2023arXiv.org10 citations Open access
Semantic Scholar
Modulating the microscopic lattice distortions through the Al-rich layers for boosting the ferroelectricity in Al:HfO2 nanofilms
Lu-Lu Yao, Sambit Das, Xin Liu, Kai Wu +3 more
2022Journal of Physics D: Applied Physics8 citations Open access
Semantic Scholar
Accelerating self-consistent field iterations in Kohn-Sham density functional theory using a low-rank approximation of the dielectric matrix
Sambit Das, V. Gavini
2022Physical review B8 citations Open access
Semantic Scholar
Tucker Tensor Approach for Accelerating Fock Exchange Computations in a Real-Space Finite-Element Discretization of Generalized Kohn-Sham Density Functional Theory.
Vishal Subramanian, Sambit Das, V. Gavini
2024Journal of Chemical Theory and Computation7 citations
Semantic Scholar
NURBS-based non-periodic finite element framework for Kohn-Sham density functional theory calculations
I. Temizer, P. Motamarri, V. Gavini
2020Journal of Computational Physics7 citations
Semantic Scholar

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