Assessment of interaction-strength interpolation formulas for gold and silver clusters

Area of Science:

• Quantum Chemistry
• Computational Materials Science

Background:

• Accurate modeling of noble-metal clusters is crucial for understanding their catalytic and electronic properties.
• Developing reliable computational methods, such as density functional theory, is an ongoing challenge.

Purpose of the Study:

• To investigate the performance of global adiabatic-connection integrand interpolation functionals for noble-metal clusters.
• To analyze the robustness and limitations of these functionals in describing cluster properties.

Main Methods:

• Studied functionals interpolating between weak and strong interaction limits.
• Applied these functionals as correlation corrections to Hartree-Fock calculations.
• Analyzed performance for atomization energies and ionization potentials.

Main Results:

• Interpolating functionals demonstrate robustness for atomization energies of noble-metal clusters.
• The performance for ionization potentials is less satisfactory compared to atomization energies.
• Different interpolation formulas show varying degrees of success.

Conclusions:

• Interpolating functionals offer a promising, albeit imperfect, approach for noble-metal cluster calculations.
• Further refinement of these functionals is needed, particularly for electronic properties like ionization potentials.
• The findings guide future development in quantum chemical functionals for materials science.