Correlated Electron Pseudopotentials for 3d-Transition Metals

Abstract

A recently published correlated electron pseudopotentials (CEPPs) method has been adapted for application to the 3d-transition metals, and to include relativistic effects. New CEPPs are reported for the atoms Sc$-$Fe, constructed from atomic quantum chemical calculations that include an accurate description of correlated electrons. Dissociation energies, molecular geometries, and zero-point vibrational energies of small molecules are compared with all electron results, with all quantities evaluated using coupled cluster singles doubles and triples (CCSD(T)) calculations. The CEPPs give better results in the correlated-electron calculations than Hartree-Fock-based pseudopotentials available in the literature.

12 pages, 6 figures

References in corpus (5)

• Continuum variational and diffusion quantum Monte Carlo calculations
• Smooth relativistic Hartree-Fock pseudopotentials for H to Ba and Lu to Hg
• Norm-conserving Hartree-Fock pseudopotentials and their asymptotic behavior
• All-electron quantum Monte Carlo calculations for the noble gas atoms He to Xe
• Correlated Electron Pseudopotentials for 3d-Transition Metals

Cited by in corpus (6)

• A New Generation of Effective Core Potentials for Correlated Calculations
• Direct comparison of many-body methods for realistic electronic Hamiltonians
• Shape and Energy Consistent Pseudopotentials for Correlated Electron systems
• Correlated Electron Pseudopotentials for 3d-Transition Metals
• Trail-Needs pseudopotentials in quantum Monte Carlo calculations with plane-wave/blip basis sets
• A tail-regression estimator for heavy-tailed distributions of known tail indices and its application to continuum quantum Monte Carlo data