Correlation consistent effective core potentials for late 3d transition metals adapted for plane wave calculations

TL;DR

This paper develops a new set of correlation consistent effective core potentials for late 3d transition metals, optimized for plane wave calculations to enable efficient large-scale simulations with minimal accuracy loss.

Contribution

The authors introduce ccECP-soft, a modified effective potential set for late 3d transition metals compatible with low energy cut-offs in plane wave methods.

Findings

Works with energy cut-offs below 400 Ry

Maintains accuracy comparable to original ccECPs

Enables large system calculations with transition metals

Abstract

We construct a new modification of correlation consistent effective potentials (ccECPs) for late $3d$ elements Cr-Zn with Ne-core that are adapted for efficiency and low energy cut-offs in plane wave calculations. The decrease in accuracy is rather minor so that the constructions are in the same overall accuracy class as the original ccECPs. The resulting new constructions work with energy cut-offs at or below $\approx$ 400 Ry and thus make calculations of large systems with transition metals feasible for plane wave codes. We provide also the basic benchmarks for atomic spectra and molecular tests of this modified option that we denote as ccECP-soft.