Development of new pseudopotential methods: improved model core potentials for the first-row transition metals
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Updated: Sep 7, 2026

Probe Type II Band Alignment in One-Dimensional Van Der Waals Heterostructures Using First-Principles Calculations
Published on: October 12, 2019
Christopher C Lovallo1, Mariusz Klobukowski
1Department of Chemistry, University of Alberta, 114 Street, 91 Avenue, Edmonton, Alberta, Canada T6G 2G2.
Abstract:
We have recently developed new nonrelativistic and scalar-relativistic pseudopotentials for the first-row transition metal and several main-group elements. These improved Model Core Potentials were tested on a variety of transition metal complexes to determine their accuracy in reproducing electronic structures, bond lengths, and harmonic vibrational frequencies with respect to both all-electron reference data as well as experimental data. The new potentials are also compared with the previous model core potentials available for the first-row transition metals. The new potentials do a superior job at reproducing atomic data, reproduce molecular data as well as the previous version, and in conjunction with new main-group pseudopotentials that have L-shell structure of the valence basis set, they are slightly faster.
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