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Energy-consistent small-core pseudopotentials for 3d-transition metals adapted to quantum Monte Carlo calculations
M Burkatzki1, Claudia Filippi, M Dolg
1Institute for Theoretical Chemistry, University of Cologne, Greinstr. 4, 50939 Cologne, Germany. m.burkatzki@gmx.de
The Journal of Chemical Physics
|December 3, 2008
Summary
New pseudopotentials for 3d transition metals (Sc-Zn) are introduced, suitable for quantum chemical calculations, including quantum Monte Carlo (QMC). These energy-consistent, singularity-free pseudopotentials show good performance in studies of Sc and Ti atoms and oxides.
Area of Science:
- Computational Chemistry
- Quantum Chemistry
- Solid State Physics
Background:
- Development of accurate and efficient computational methods is crucial for understanding chemical and physical properties.
- Scalar-relativistic Hartree-Fock pseudopotentials offer a computationally tractable approach for heavy elements.
- Existing pseudopotential sets may not cover all relevant transition metal elements.
Purpose of the Study:
- To extend the existing set of energy-consistent scalar-relativistic Hartree-Fock pseudopotentials to include 3d transition metals (Scandium to Zinc).
- To develop pseudopotentials suitable for quantum Monte Carlo (QMC) calculations by avoiding nuclear singularity.
- To provide accompanying Gaussian basis sets and parameter sets for practical application.
Main Methods:
- Generation of energy-consistent scalar-relativistic Hartree-Fock pseudopotentials for 3d transition metals.
- Ensuring pseudopotentials are singularity-free at the nucleus.
- Development of accompanying VnZ (n=T,Q) Gaussian basis sets.
- Validation through coupled cluster, configuration interaction, and QMC calculations.
Main Results:
- Successfully generated and parameterized pseudopotentials for Sc through Zn.
- Demonstrated the suitability of the pseudopotentials for QMC by ensuring no nuclear singularity.
- Validated the performance of the pseudopotentials through calculations on Sc and Ti atoms and their oxides.
- Basis sets in standard Gaussian representation are provided.
Conclusions:
- The new set of pseudopotentials effectively extends computational capabilities for 3d transition metals.
- The developed pseudopotentials are versatile and applicable to various quantum chemical methods beyond QMC.
- These pseudopotentials will facilitate more accurate and efficient theoretical studies of systems containing 3d transition metals.
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