Relativistic small-core energy-consistent pseudopotentials for the alkaline-earth elements from Ca to Ra

Area of Science:

• Quantum Chemistry
• Atomic Physics
• Computational Chemistry

Background:

• Relativistic effects are crucial for accurate calculations of heavy elements.
• Pseudopotentials simplify electronic structure calculations by replacing core electrons.
• Existing pseudopotentials may not fully capture the behavior of alkaline-earth elements.

Purpose of the Study:

• To develop and present novel small-core, ten-valence electron, energy-consistent relativistic pseudopotentials.
• To validate the accuracy and reliability of these new pseudopotentials for alkaline-earth elements (Ca-Ra).

Main Methods:

• Scalar- and two-component relativistic pseudopotential generation.
• Comparison of pseudopotential results with all-electron calculations.
• Validation against experimental data for dipole polarizabilities and ionization potentials.

Main Results:

• The developed pseudopotentials accurately reproduce all-electron calculated dipole polarizabilities.
• Experimental ionization potentials and dipole polarizabilities are well-reproduced.
• The pseudopotentials demonstrate high accuracy and reliability for the studied elements.

Conclusions:

• The new energy-consistent relativistic pseudopotentials are a valuable tool for studying alkaline-earth elements.
• These pseudopotentials offer a reliable and efficient alternative to all-electron calculations.
• The findings support the use of these pseudopotentials in various computational chemistry applications.