| Full text | |
| Author(s): |
Grimmel, Stephanie A.
;
Teodoro, Tiago Q.
;
Visscher, Lucas
Total Authors: 3
|
| Document type: | Journal article |
| Source: | International Journal of Quantum Chemistry; v. 120, n. 21, p. 11-pg., 2019-12-11. |
| 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. (AU) | |
| FAPESP's process: | 16/07787-4 - Development of a computational toolbox for the analysis of chiral molecular systems using vibrational circular dichroism |
| Grantee: | Tiago Quevedo Teodoro |
| Support Opportunities: | Scholarships in Brazil - Post-Doctoral |
| FAPESP's process: | 16/23165-3 - Implementation of a combined Hessian technique for obtaining VCD spectra |
| Grantee: | Tiago Quevedo Teodoro |
| Support Opportunities: | Scholarships abroad - Research Internship - Post-doctor |