A deep-learning-inspired ADAM optimizer for orbital rotations plus a softmax parameterization for occupation numbers extends natural orbital functional calculations to 1000 electrons, the largest yet.
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Advancing Natural Orbital Functional Calculations Through Deep Learning-Inspired Techniques for Large-Scale Strongly Correlated Electron Systems
A deep-learning-inspired ADAM optimizer for orbital rotations plus a softmax parameterization for occupation numbers extends natural orbital functional calculations to 1000 electrons, the largest yet.