Efficient Mixed-Precision Matrix Factorization of the Inverse Overlap Matrix in Electronic Structure Calculations with AI-Hardware and GPUs-Reference-Cited by-同舟云学术

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Efficient Mixed-Precision Matrix Factorization of the Inverse Overlap Matrix in Electronic Structure Calculations with AI-Hardware and GPUs

Published:2024-08-13 Issue: Volume: Page:
ISSN:1549-9618
Container-title:Journal of Chemical Theory and Computation
language:en
Short-container-title:J. Chem. Theory Comput.

Author:

Habib Adela¹^ORCID,Finkelstein Joshua¹^ORCID,Niklasson Anders M. N.¹

Affiliation:

1. Theoretical Division, Los Alamos National Laboratory, Los Alamos, New Mexico 87545, United States

Funder

Los Alamos National Laboratory

Basic Energy Sciences

Publisher

American Chemical Society (ACS)

Link

https://pubs.acs.org/doi/pdf/10.1021/acs.jctc.4c00584

Reference60 articles.

1. Iterative refinement method for the approximate factorization of a matrix inverse

2. Recursive inverse factorization

3. Mixed Precision Fermi-Operator Expansion on Tensor Cores from a Machine Learning Perspective

4. Quantum-Based Molecular Dynamics Simulations Using Tensor Cores

5. Quantum Perturbation Theory Using Tensor Cores and a Deep Neural Network

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