Timothy C. Berkelbach

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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