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The UZH protocol: Separating errors and constructing improved CP2K basis sets and pseudopotentials
chemical-physicscomputational-physicsdisordered-systems-and-neural-networksmaterials-sciencestrongly-correlated-electrons
Reliable density-functional simulations require numerical settings whose residual errors are smaller than the chemical and materials trends being interpreted. In CP2K/Quickstep, this requirement is complicated by the joint use of atom-centered Gaussian basis sets and norm-conserving pseudopotentials
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