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Related Articles from SNS
Data-Driven Spectral Prediction for Accelerating Large-Scale Electronic Structure Calculations
arXiv:2606.00401v1 Announce Type: new Abstract: Simulating large molecular systems comprising thousands of atoms requires highly scalable methodologies. While modern Density Functional Theory (DFT) codes exhibit linear scaling, solving the associated large, sparse generalized eigenproblems remains a critical computational bottleneck on exascale architectures. In the context of the LimitX project, we propose a data-driven framework to accelerate these calculations.
Data-Driven Spectral Prediction for Accelerating Large-Scale Electronic Structure Calculations
arXiv:2606.00401v1 Announce Type: cross Abstract: Simulating large molecular systems comprising thousands of atoms requires highly scalable methodologies. While modern Density Functional Theory (DFT) codes exhibit linear scaling, solving the associated large, sparse generalized eigenproblems remains a critical computational bottleneck on exascale architectures. In the context of the LimitX project, we propose a data-driven framework to accelerate these calculations.