التفاصيل البيبلوغرافية
| العنوان: |
Basis-set correction based on density-functional theory: Linear-response formalism for excited-state energies. |
| المؤلفون: |
Traore, Diata1 (AUTHOR) dtraore@lct.jussieu.fr, Giner, Emmanuel1 (AUTHOR) emmanuel.giner@lct.jussieu.fr, Toulouse, Julien1,2 (AUTHOR) toulouse@lct.jussieu.fr |
| المصدر: |
Journal of Chemical Physics. 6/21/2023, Vol. 158 Issue 23, p1-9. 9p. |
| مصطلحات موضوعية: |
*ELECTRON-electron interactions, *WAVE equation, *PROOF of concept, *ELECTRON configuration |
| مستخلص: |
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. [ABSTRACT FROM AUTHOR] |
| قاعدة البيانات: |
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