most citedAtomic Confinement Potentials and the Generation of Numerical Atomic Orbitals

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physics.comp-ph2025★ 2 cited

Atomic Confinement Potentials and the Generation of Numerical Atomic Orbitals

Hugo Åström, Susi Lehtola

We aim to develop novel reusable open source infrastructure [Lehtola, J. Chem. Phys. 159, 180901 (2023)] for numerical atomic orbitals (NAOs). Soft confinement potentials are typic…