Simplified, Physically Motivated, and Broadly Applicable Range-Separation Tuning

Area of Science:

• * Computational Chemistry
• * Quantum Mechanics
• * Materials Science

Background:

• * Range-separated hybrid (RSH) functionals are accurate for excited-state properties.
• * Current RSH methods require computationally expensive parameter tuning.
• * Tuning is often infeasible for large, complex systems like solids.

Purpose of the Study:

• * To develop a computationally efficient and accurate method for determining RSH screening parameters.
• * To bypass the need for iterative tuning in RSH functional calculations.
• * To enable accurate excited-state calculations for extended systems.

Main Methods:

• * Determining the screening parameter using only the total electron density.
• * Incorporating the compressibility sum rule from density functional theory (DFT).
• * Avoiding multiple self-consistent field (SCF) calculations for parameter optimization.

Main Results:

• * The proposed method provides a simple and efficient alternative for RSH parameter determination.
• * Achieved remarkable accuracy, especially for charge-transfer excitations.
• * Outperformed previous alternative screening parameter approaches.

Conclusions:

• * The new approach is physically transparent and automatable.
• * Enables accurate DFT calculations for large and complex systems, including bulk solids.
• * Offers a practical solution for excited-state property prediction without system-specific tuning.