Combining Local Range Separation and Local Hybrids: A Step in the Quest for Obtaining Good Energies and Eigenvalues...

Area of Science:

• Computational chemistry
• Quantum chemistry
• Materials science

Background:

• Hybrid functionals, combining semilocal and Fock exchange, are successful in density functional theory.
• Range-separated and local hybrids are promising but face an "observable dilemma".

Purpose of the Study:

• To overcome the "observable dilemma" in density functional theory.
• To develop functionals that accurately predict both binding energies and interpretable eigenvalues.

Main Methods:

• Combining local range separation and local hybrid concepts.
• Utilizing constraint-guided development for new functionals.

Main Results:

• The proposed approach aims to unify accurate binding energy and eigenvalue predictions.
• Addresses a long-standing challenge in developing universally accurate functionals.

Conclusions:

• Integrating local range separation and local hybrids offers a path to resolve the "observable dilemma".
• This strategy guides the development of more robust and accurate density functional approximations.