Scalable computation of anisotropic vibrations for large macromolecular assemblies
Abstract The Normal Mode Analysis (NMA) is a standard approach to elucidate the
anisotropic vibrations of macromolecules at their folded states, where low-frequency …
anisotropic vibrations of macromolecules at their folded states, where low-frequency …
Effect of dynamical screening in the Bethe-Salpeter framework: Excitons in crystalline naphthalene
Solving the Bethe-Salpeter equation (BSE) for the optical polarization functions is a first
principles means to model optical properties of materials including excitonic effects. One …
principles means to model optical properties of materials including excitonic effects. One …
Advancing the distributed Multi-GPU ChASE library through algorithm optimization and NCCL library
X Wu, E Di Napoli - Proceedings of the SC'23 Workshops of The …, 2023 - dl.acm.org
As supercomputers become larger with powerful Graphics Processing Unit (GPU), traditional
direct eigensolvers struggle to keep up with the hardware evolution and scale efficiently due …
direct eigensolvers struggle to keep up with the hardware evolution and scale efficiently due …
Parallelization of a graph-based multi-view machine learning algorithm
J Mosteiro García - 2023 - ruc.udc.es
In recent years, a perfect storm has unfolded in the field of machine learning. Increases in
computational power, a surge of interest for analyzing big volumes of data, and novel …
computational power, a surge of interest for analyzing big volumes of data, and novel …