Computational and Quantum Chemistry – Telegram
Computational and Quantum Chemistry
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(OPEN ACCESS) - Roadmap on electronic structure codes in the exascale era

Exascale computing promises to provide immense computing power for electronic structure calculations— but are current codes prepared to take full advantage of the benefits? This paper provides an overview of 14 electronic structure software packages: where they are now, where they plan to be in five years, and how they plan to adapt to the challenges and reap the rewards of new exascale computing infrastructure.

https://iopscience.iop.org/article/10.1088/1361-651X/acdf06
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