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Is it worthwhile to go beyond the local‐density approximation in subsystem density functional theory?
- Source :
-
International Journal of Quantum Chemistry . Nov2020, Vol. 120 Issue 21, p1-11. 11p. - Publication Year :
- 2020
-
Abstract
- Frozen density embedding (FDE) theory is one of the major techniques aiming to bring modeling of extended chemical systems into the realm of high accuracy calculations. To improve its accuracy it is of interest to develop kinetic energy density functional approximations specifically for FDE applications. In the study reported here we focused on optimizing parameters of a generalized gradient approximation‐like kinetic energy functional with the purpose of better describing electron excitation energies. We found that our optimized parametrizations, named excPBE and excPBE‐3 (as these are derived from a Perdew‐Burke‐Ernzerhof‐like parametrization), could not yield improvements over available functionals when applied on a test set of systems designed to probe solvatochromic shifts. Moreover, as several different functionals yielded very similar errors to the simple local‐density approximation (LDA), it is questionable whether it is worthwhile to go beyond the LDA in this context. [ABSTRACT FROM AUTHOR]
Details
- Language :
- English
- ISSN :
- 00207608
- Volume :
- 120
- Issue :
- 21
- Database :
- Academic Search Index
- Journal :
- International Journal of Quantum Chemistry
- Publication Type :
- Academic Journal
- Accession number :
- 146497584
- Full Text :
- https://doi.org/10.1002/qua.26111