Efficient Mixed-Precision Matrix Factorization of the Inverse Overlap Matrix in Electronic Structure Calculations with AI-Hardware and GPUs
Adela Habib,
Joshua Finkelstein,
Anders M. N. Niklasson
Abstract:In recent years, a new kind of accelerated hardware has
gained
popularity in the artificial intelligence (AI) community which enables
extremely high-performance tensor contractions in reduced precision
for deep neural network calculations. In this article, we exploit
Nvidia Tensor cores, a prototypical example of such AI-hardware, to
develop a mixed precision approach for computing a dense matrix factorization
of the inverse overlap matrix in electronic structure theory, S
–1. This factorization of S
–1, writ… Show more
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