Simplified, Physically Motivated, and Broadly Applicable Range-Separation Tuning
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arXiv
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| Format: | Preprint |
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2025
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| author | Singh, Aditi Jana, Subrata Constantin, Lucian A. Della Sala, Fabio Samal, Prasanjit Śmiga, Szymon |
| author_facet | Singh, Aditi Jana, Subrata Constantin, Lucian A. Della Sala, Fabio Samal, Prasanjit Śmiga, Szymon |
| contents | Range-separated hybrid functionals (RSH) 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 based solely on 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 charge-transfer excitations, surpassing the performance of previously suggested alternatives. Because it relies only on the electron density, the proposed approach is physically transparent and highly practical to automate DFT calculations in large and complex systems, including bulk solids, where ``tuning'' is not possible. |
| format | Preprint |
| id |
arxiv_https___arxiv_org_abs_2505_08383 |
| institution | arXiv |
| publishDate | 2025 |
| record_format | arxiv |
| spellingShingle | Simplified, Physically Motivated, and Broadly Applicable Range-Separation Tuning Singh, Aditi Jana, Subrata Constantin, Lucian A. Della Sala, Fabio Samal, Prasanjit Śmiga, Szymon Chemical Physics Range-separated hybrid functionals (RSH) 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 based solely on 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 charge-transfer excitations, surpassing the performance of previously suggested alternatives. Because it relies only on the electron density, the proposed approach is physically transparent and highly practical to automate DFT calculations in large and complex systems, including bulk solids, where ``tuning'' is not possible. |
| title | Simplified, Physically Motivated, and Broadly Applicable Range-Separation Tuning |
| topic | Chemical Physics |
| url | https://arxiv.org/abs/2505.08383 |