Non-empirical Mixing Coefficient for Hybrid XC Functionals from Analysis of the XC Kernel

التفاصيل البيبلوغرافية
العنوان: Non-empirical Mixing Coefficient for Hybrid XC Functionals from Analysis of the XC Kernel
المؤلفون: Zhandos A. Moldabekov, Mani Lokamani, Jan Vorberger, Attila Cangi, Tobias Dornheim
المصدر: arXiv:2212.00644 [physics.chem-ph]: https://arxiv.org/abs/2212.00644
بيانات النشر: American Chemical Society (ACS), 2023.
سنة النشر: 2023
مصطلحات موضوعية: Chemical Physics (physics.chem-ph), Plasma Physics (physics.plasm-ph), warm dense matter, Physics - Chemical Physics, Hartree-Fock, FOS: Physical sciences, General Materials Science, Computational Physics (physics.comp-ph), Physical and Theoretical Chemistry, Physics - Computational Physics, Physics - Plasma Physics, hybrid functionals
الوصف: We present an analysis of the static exchange-correlation (XC) kernel computed from hybrid functionals with a single mixing coefficient such as PBE0 and PBE0-1/3. We break down the hybrid XC kernels into the exchange and correlation parts using the Hartree-Fock functional, the exchange-only PBE, and the correlation-only PBE. This decomposition is combined with exact data for the static XC kernel of the uniform electron gas and an Airy gas model within a subsystem functional approach. This gives us a tool for the nonempirical choice of the mixing coefficient at ambient and extreme conditions. Our analysis provides physical insights into the effect of the variation of the mixing coefficient in hybrid functionals, which is of immense practical value. The presented approach is general and can be used for other type of functionals like screened hybrids.
وصف الملف: application/pdf
تدمد: 1948-7185
URL الوصول: https://explore.openaire.eu/search/publication?articleId=doi_dedup___::dfb394d0c64354be9f62fd80e1f22741
https://doi.org/10.1021/acs.jpclett.2c03670
حقوق: OPEN
رقم الأكسشن: edsair.doi.dedup.....dfb394d0c64354be9f62fd80e1f22741
قاعدة البيانات: OpenAIRE