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

ABSTRACT: Range-separated hybrid (RSH) functionals with "ionization energy" and/or "optimal tuning" of the screening parameter have proven to be among the most practical and accurate approaches for describing excited-state properties across a wide range of systems, including condensed matter. However, this method typically requires multiple self-consistent calculations and can become computationally expensive and unstable, particularly for extended systems. In this work, we propose a very simple and efficient alternative approach to determine the screening parameter for RSH functionals solely on the basis of the total electron density of the system and the compressibility sum rule of density functional theory (DFT). This effective screening parameter achieves remarkable accuracy, particularly for ch

SUBMITTER: Singh A 

PROVIDER: S-EPMC12359113 | biostudies-literature | 2025 Aug

REPOSITORIES: biostudies-literature