Exploring local range separation: The role of spin scaling and one-electron self-interaction

Area of Science:

• Computational chemistry
• Quantum chemistry
• Materials science

Background:

• Range-separated hybrid functionals are key in density functional theory (DFT).
• Tuning the global range-separation parameter is common practice.
• A need exists for more adaptable and accurate DFT methods.

Purpose of the Study:

• To explore local range separation as an alternative to global parameters.
• To develop a local range-separation parameter as a semilocal density functional.
• To impose constraints for robust functional construction.

Main Methods:

• Imposing uniform density scaling, homogeneous electron gas limit, and one-electron self-interaction freedom.
• Modeling spin dependence in conjunction with local range separation.
• Evaluating local range-separated energy functionals for closed-shell atoms.

Main Results:

• A novel local range-separated hybrid functional was developed.
• The functional was evaluated using the hypergeneralized gradient approximation.
• Accurate binding energies were achieved for small molecules.

Conclusions:

• Local range separation offers a promising avenue in DFT.
• The developed functional demonstrates high accuracy for molecular binding energies.
• This work advances the development of more precise computational chemistry tools.