73 citations · 182 across the 13 of their papers we have counts for
15 papers
Mixed-Precision Computing for Scientific Discovery: Formats, Co-Design, and Responsible Approximation
Emmanuel Agullo, Hartwig Anzt, Daniel Bauer +37
Reduced and mixed precision have moved from a niche optimization to a central design axis in scientific computing and engineering, driven by energy constraints, heterogeneous accel…
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…
Generative Latent Space Dynamics of Electron Density
Yuan Chiang, Youngsoo Choi, Daniel Osei-Kuffuor
Modeling the time-dependent evolution of electron density is essential for understanding quantum mechanical behaviors of condensed matter and enabling predictive simulations in spe…
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 Two-level GPU-Accelerated Incomplete LU Preconditioner for General Sparse Linear Systems
Tianshi Xu, Ruipeng Li, Daniel Osei-Kuffuor
This paper presents a parallel preconditioning approach based on incomplete LU (ILU) factorizations in the framework of Domain Decomposition (DD) for general sparse linear systems.…
Enabling particle applications for exascale computing platforms
Susan M Mniszewski, James Belak, Jean-Luc Fattebert +21
The Exascale Computing Project (ECP) is invested in co-design to assure that key applications are ready for exascale computing. Within ECP, the Co-design Center for Particle Applic…
QDOT: Quantized Dot Product Kernel for Approximate High-Performance Computing
James Diffenderfer, Daniel Osei-Kuffuor, Harshitha Menon
Approximate computing techniques have been successful in reducing computation and power costs in several domains. However, error sensitive applications in high-performance computin…
Performance Optimizations of Recursive Electronic Structure Solvers targeting Multi-Core Architectures (LA-UR-20-26665)
Adetokunbo A. Adedoyin, Christian F. A. Negre, Jamaludin Mohd-Yusof +6
As we rapidly approach the frontiers of ultra large computing resources, software optimization is becoming of paramount interest to scientific application developers interested in…
Multigrid reduction preconditioning framework for coupled processes in porous and fractured media
Quan M. Bui, Francois P. Hamon, Nicola Castelletto +3
Many subsurface engineering applications involve tight-coupling between fluid flow, solid deformation, fracturing, and similar processes. To better understand the complex interplay…
A Scalable Multigrid Reduction Framework for Multiphase Poromechanics of Heterogeneous Media
Quan M. Bui, Daniel Osei-Kuffuor, Nicola Castelletto +1
Simulation of multiphase poromechanics involves solving a multi-physics problem in which multiphase flow and transport are tightly coupled with the porous medium deformation. To ca…
A Two-Stage Preconditioner for Multiphase Poromechanics in Reservoir Simulation
Joshua A. White, Nicola Castelletto, Sergey Klevtsov +3
Many applications involving porous media--notably reservoir engineering and geologic applications--involve tight coupling between multiphase fluid flow, transport, and poromechanic…
Algebraic multigrid preconditioners for two-phase flow in porous media with phase transitions
Quan M. Bui, Lu Wang, Daniel Osei-Kuffuor
Multiphase flow is a critical process in a wide range of applications, including oil and gas recovery, carbon sequestration, and contaminant remediation. Numerical simulation of mu…
xSDK Foundations: Toward an Extreme-scale Scientific Software Development Kit
Roscoe Bartlett, Irina Demeshko, Todd Gamblin +12
Extreme-scale computational science increasingly demands multiscale and multiphysics formulations. Combining software developed by independent groups is imperative: no single team…