Basis-set correction based on density-functional theory: Linear-response formalism for excited-state energies
| العنوان: | Basis-set correction based on density-functional theory: Linear-response formalism for excited-state energies |
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| المؤلفون: | Traore, Diata, Giner, Emmanuel, Toulouse, Julien |
| المساهمون: | Laboratoire de chimie théorique (LCT), Institut de Chimie du CNRS (INC)-Sorbonne Université (SU)-Centre National de la Recherche Scientifique (CNRS), Institut Universitaire de France (IUF), Ministère de l'Education nationale, de l’Enseignement supérieur et de la Recherche (M.E.N.E.S.R.), European Project: 810367,EMC2(2019) |
| المصدر: | Journal of Chemical Physics Journal of Chemical Physics, 2023, 158, pp.234107. ⟨10.1063/5.0156317⟩ |
| بيانات النشر: | HAL CCSD, 2023. |
| سنة النشر: | 2023 |
| مصطلحات موضوعية: | Chemical Physics (physics.chem-ph), [CHIM.THEO]Chemical Sciences/Theoretical and/or physical chemistry, [PHYS.PHYS.PHYS-COMP-PH]Physics [physics]/Physics [physics]/Computational Physics [physics.comp-ph], Physics - Chemical Physics, FOS: Physical sciences, [PHYS.PHYS.PHYS-CHEM-PH]Physics [physics]/Physics [physics]/Chemical Physics [physics.chem-ph], Computational Physics (physics.comp-ph), Physics - Computational Physics |
| الوصف: | International audience; The basis-set correction method based on density-functional theory consists in correcting the energy calculated by a wave-function method with a given basis set by a density functional. This basis-set correction density functional incorporates the short-range electron correlation effects missing in the basis set. This results in accelerated basis convergences of ground-state energies to the complete-basis-set limit. In this work, we extend the basis-set correction method to a linear-response formalism for calculating excited-state energies. We give the general linear-response equations, as well as the more specific equations for configuration-interaction wave functions. As a proof of concept, we apply this approach to the calculations of excited-state energies in a one-dimensional two-electron model system with harmonic potential and a Dirac-delta electron-electron interaction. The results obtained with full-configuration-interaction wave functions expanded in a basis of Hermite functions and a local-density-approximation basis-set correction functional show that the present approach does not help in accelerating the basis convergence of excitation energies. However, we show that it significantly accelerates basis convergences of excited-state total energies. |
| اللغة: | English |
| تدمد: | 0021-9606 1089-7690 |
| URL الوصول: | https://explore.openaire.eu/search/publication?articleId=doi_dedup___::7c2f7578468f259033923702bb1ea7c0 https://hal.sorbonne-universite.fr/hal-04107625/document |
| حقوق: | OPEN |
| رقم الأكسشن: | edsair.doi.dedup.....7c2f7578468f259033923702bb1ea7c0 |
| قاعدة البيانات: | OpenAIRE |
Find this article in full text from Scitation. | تدمد: | 00219606 10897690 |
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