Frontiers in the simulation of dislocations
Dislocations play a vital role in the mechanical behavior of crystalline materials during
deformation. To capture dislocation phenomena across all relevant scales, a multiscale …
deformation. To capture dislocation phenomena across all relevant scales, a multiscale …
Prisms: An integrated, open-source framework for accelerating predictive structural materials science
Abstract The Center for Predictive Integrated Structural Materials Science (PRISMS Center)
is creating a unique framework for accelerated predictive materials science and rapid …
is creating a unique framework for accelerated predictive materials science and rapid …
DFT-FE 1.0: A massively parallel hybrid CPU-GPU density functional theory code using finite-element discretization
Abstract We present DFT-FE 1.0, building on DFT-FE 0.6 Motamarri et al.(2020)[28], to
conduct fast and accurate large-scale density functional theory (DFT) calculations …
conduct fast and accurate large-scale density functional theory (DFT) calculations …
DFT-FE–A massively parallel adaptive finite-element code for large-scale density functional theory calculations
We present an accurate, efficient and massively parallel finite-element code, DFT-FE, for
large-scale ab-initio calculations (reaching∼ 100, 000 electrons) using Kohn–Sham density …
large-scale ab-initio calculations (reaching∼ 100, 000 electrons) using Kohn–Sham density …
RESCU: A real space electronic structure method
V Michaud-Rioux, L Zhang, H Guo - Journal of Computational Physics, 2016 - Elsevier
In this work we present RESCU, a powerful MATLAB-based Kohn–Sham density functional
theory (KS-DFT) solver. We demonstrate that RESCU can compute the electronic structure …
theory (KS-DFT) solver. We demonstrate that RESCU can compute the electronic structure …
Electronic structure prediction of multi-million atom systems through uncertainty quantification enabled transfer learning
The ground state electron density—obtainable using Kohn-Sham Density Functional Theory
(KS-DFT) simulations—contains a wealth of material information, making its prediction via …
(KS-DFT) simulations—contains a wealth of material information, making its prediction via …
Large-scale all-electron density functional theory calculations using an enriched finite-element basis
We present a computationally efficient approach to perform large-scale all-electron density
functional theory calculations by enriching the classical finite element basis with compactly …
functional theory calculations by enriching the classical finite element basis with compactly …
Two-level Chebyshev filter based complementary subspace method: pushing the envelope of large-scale electronic structure calculations
We describe a novel iterative strategy for Kohn–Sham density functional theory calculations
aimed at large systems (> 1,000 electrons), applicable to metals and insulators alike. In lieu …
aimed at large systems (> 1,000 electrons), applicable to metals and insulators alike. In lieu …
Cyclic density functional theory: A route to the first principles simulation of bending in nanostructures
AS Banerjee, P Suryanarayana - Journal of the Mechanics and Physics of …, 2016 - Elsevier
We formulate and implement Cyclic Density Functional Theory (Cyclic DFT)—a self-
consistent first principles simulation method for nanostructures with cyclic symmetries. Using …
consistent first principles simulation method for nanostructures with cyclic symmetries. Using …
[HTML][HTML] Subspace recursive Fermi-operator expansion strategies for large-scale DFT eigenvalue problems on HPC architectures
S Khadatkar, P Motamarri - The Journal of Chemical Physics, 2023 - pubs.aip.org
Quantum mechanical calculations for material modeling using Kohn–Sham density
functional theory (DFT) involve the solution of a nonlinear eigenvalue problem for N smallest …
functional theory (DFT) involve the solution of a nonlinear eigenvalue problem for N smallest …