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most citedQMCPACK : An open source ab initio Quantum Monte Carlo package for the electronic structure of atoms, molecules, and solids

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Showing 2023 · cond-mat.mtrl-sciShow all

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cond-mat.mtrl-sci2023

A new generation of effective core potentials: selected Lanthanides and heavy elements

Haihan Zhou, Benjamin Kincaid, Guangming Wang +3

We construct correlation-consistent effective core potentials (ccECPs) for a selected set of heavy atoms and f-elements that are of significant current interest in materials and ch…