A new generation of effective core potentials from correlated calculations: 3d transition metal series

Abdulgani Annaberdiyev, Guangming Wang, Cody A. Melton, M. Chandler Bennett, Luke Shulenburger, Lubos Mitas

Research output: Contribution to journalArticlepeer-review

60 Scopus citations

Abstract

Recently, we have introduced a new generation of effective core potentials (ECPs) designed for accurate correlated calculations but equally useful for a broad variety of approaches. The guiding principle has been the isospectrality of all-electron and ECP Hamiltonians for a subset of valence many-body states using correlated, nearly-exact calculations. Here we present such ECPs for the 3d transition series Sc to Zn with Ne-core, i.e., with semi-core 3s and 3p electrons in the valence space. Besides genuine many-body accuracy, the operators are simple, being represented by a few gaussians per symmetry channel with resulting potentials that are bounded everywhere. The transferability is checked on selected molecular systems over a range of geometries. The ECPs show a high overall accuracy with valence spectral discrepancies typically ≈0.01-0.02 eV or better. They also reproduce binding curves of hydride and oxide molecules typically within 0.02-0.03 eV deviations over the full non-dissociation range of interatomic distances.

Original languageEnglish
Article number134108
JournalJournal of Chemical Physics
Volume149
Issue number13
DOIs
StatePublished - Oct 7 2018
Externally publishedYes

Funding

We are grateful to P. R. C. Kent for reading the manuscript and for comments. This work has been supported by the U.S. Department of Energy, Office of Science, Basic Energy Sciences, Materials Sciences and Engineering Division, as part of the Computational Materials Sciences Program and Center for Predictive Simulation of Functional Materials. Sandia National Laboratories is a multimission laboratory managed and operated by National Technology and Engineering Solutions of Sandia LLC, a wholly owned subsidiary of Honeywell International, Inc. for the U.S. Department of Energy’s National Nuclear Security Administration under Contract No. DE-NA0003525.

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