127 citations · 169 across the 10 of their papers we have counts for
11 papers
A Reduced Order Model approach for First-Principles Molecular Dynamics Computations
Siu Wun Cheung, Youngsoo Choi, Jean-Luc Fattebert +2
To leverage the redundancy between the electronic structure computed at each step of first-principles molecular dynamics, we present a data-driven modeling framework for Kohn-Sham…
Model Order Reduction for Quantum Molecular Dynamics
Siu Wun Cheung, Youngsoo Choi, Jean-Luc Fattebert +1
Molecular dynamics simulations are indispensable for exploring the behavior of atoms and molecules. Grounded in quantum mechanical principles, quantum molecular dynamics provides h…
Theory and numerics of subspace approximation of eigenvalue problems
Siu Wun Cheung, Youngsoo Choi, Seung Whan Chung +3
Large-scale eigenvalue problems arise in various fields of science and engineering and demand computationally efficient solutions. In this study, we investigate the subspace approx…
Hybrid programming-model strategies for GPU offloading of electronic structure calculation kernels
Jean-Luc Fattebert, Christian F. A. Negre, Joshua Finkelstein +6
To address the challenge of performance portability, and facilitate the implementation of electronic structure solvers, we developed the Basic Matrix Library (BML) and Parallel, Ra…
A fast, dense Chebyshev solver for electronic structure on GPUs
Joshua Finkelstein, Christian F. A. Negre, Jean-Luc Fattebert
Matrix diagonalization is almost always involved in computing the density matrix needed in quantum chemistry calculations. In the case of modest matrix sizes ( 5000), per…
A robust solver for wavefunction-based Density Functional Theory calculations
Jean-Luc Fattebert
A new iterative solver is proposed to efficiently calculate the ground state electronic structure in Density Functional Theory calculations. This algorithm is particularly useful f…