Accurate density functional made more versatile

Area of Science:

• Computational Physics
• Quantum Chemistry
• Materials Science

Background:

• The Tao-Mo (TM) semilocal functional is widely used but has limitations.
• Addressing the order-of-limit and self-interaction errors is crucial for accurate electronic structure calculations.

Purpose of the Study:

• To develop a one-electron self-interaction-free correlation energy functional.
• To enhance the performance of the Tao-Mo (TM) functional for general applications in condensed matter physics and quantum chemistry.

Main Methods:

• The proposed functional is compatible with the order-of-limit problem-free Tao-Mo (TM) semilocal functional.
• It incorporates the TM exchange hole model and a slowly varying density correction.

Main Results:

• The new functional demonstrates improved performance across various condensed matter and chemical systems compared to the original TM functional.
• Specific improvements are noted in calculations of relative energy differences, such as for MnO2 polymorphs.

Conclusions:

• The developed exchange-correction functional offers broad applicability.
• It shows promise for solving challenging problems in solid-state physics and quantum chemistry.