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physics.comp-ph2024
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…
physics.comp-ph2016★ 36 cited
Graph-based linear scaling electronic structure theory
Anders M. N. Niklasson, Susan M. Mniszewski, Christian F. A. Negre +8
We show how graph theory can be combined with quantum theory to calculate the electronic structure of large complex systems. The graph formalism is general and applicable to a broa…