Adiabatic connection interaction strength interpolation method made accurate for the uniform electron gas

Area of Science:

• Quantum Chemistry
• Solid-State Physics
• Computational Materials Science

Background:

• The adiabatic connection interaction strength interpolation (ISI)-like method offers a theoretical framework for correlation energy.
• Existing ISI-like methods face challenges in accurately describing the uniform electron gas, a key model in solid-state physics.

Purpose of the Study:

• To develop and validate a generalized ISI (genISI) functional tailored for the uniform electron gas.
• To assess the accuracy of the genISI functional for both jellium clusters and noble atoms.

Main Methods:

• Construction of a genISI functional designed for the uniform electron gas.
• Evaluation of the genISI functional's performance on jellium spheres (Z ≤ 912) and noble atoms (Z ≤ 290).

Main Results:

• The genISI functional demonstrates remarkable accuracy for jellium clusters.
• The genISI functional exhibits good performance for noble atoms, comparable to existing ISI-like methods.

Conclusions:

• The developed genISI functional is highly accurate for uniform electron gas models.
• The genISI functional shows potential for advancing correlation energy calculations in solid-state physics applications.