期刊
JOURNAL OF CHEMICAL PHYSICS
卷 149, 期 13, 页码 -出版社
AMER INST PHYSICS
DOI: 10.1063/1.5040472
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资金
- U.S. Department of Energy, Office of Science, Basic Energy Sciences, Materials Sciences and Engineering Division
- Center for Predictive Simulation of Functional Materials
- U.S. Department of Energy's National Nuclear Security Administration [DE-NA0003525]
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 approximate to 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. Published by AIP Publishing.
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