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There is a study that on Double Precision Is Not Needed for Many-Body Calculations: Emergent Conventional Wisdom, which explains that: "Numerical tests illustrate that when single precision is used in correlated calculations, the loss of accuracy is insignificant, and pure single-precision implementation can be used for computing energies, analytic gradients, excited states, and molecular properties." https://pubs.acs.org/doi/abs/10.1021/acs.jctc.8b00321
There is also a study on CP2K on the road to exascale that explains the advantage of low precision hardware and was able to achieve: " record sized linear-scaling electronic structure computations on systems with more than 100 million atoms, thereby achieving a sustained performance of 324 PFLOPs with an efficiency of more than 67%" https://arxiv.org/pdf/2205.14741.pdf
The text was updated successfully, but these errors were encountered:
As the title says
There is a study that on Double Precision Is Not Needed for Many-Body Calculations: Emergent Conventional Wisdom, which explains that: "Numerical tests illustrate that when single precision is used in correlated calculations, the loss of accuracy is insignificant, and pure single-precision implementation can be used for computing energies, analytic gradients, excited states, and molecular properties." https://pubs.acs.org/doi/abs/10.1021/acs.jctc.8b00321
There is also a study on CP2K on the road to exascale that explains the advantage of low precision hardware and was able to achieve: " record sized linear-scaling electronic structure computations on systems with more than 100 million atoms, thereby achieving a sustained performance of 324 PFLOPs with an efficiency of more than 67%" https://arxiv.org/pdf/2205.14741.pdf
The text was updated successfully, but these errors were encountered: