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Department of Chemistry, Columbia University, New York, New York 10027, USA, Initiative for Computational Catalysis, Flatiron Institute, New York, New York 10010, USA
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Mastering periodic quantum chemistry is now more accessible, with practical strategies to tackle complex Coulomb interactions and optimize computational costs.
Achieving benchmark-quality coupled-cluster calculations for large molecular systems is now feasible, opening new avenues for high-accuracy quantum chemistry.
Achieving a thermodynamic limit in periodic CCSD calculations reveals benchmark cohesive energies and band gaps with unprecedented accuracy.
Widely used simulations of liquid water are surprisingly inconsistent, with errors exceeding 20% in key properties, but this work provides a robust, reproducible benchmark.
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