The feasibility of reconstructing a frozen-core all-electron (FCAE) orbital from a pseudo (PS) orbital obtained from a pseudopotential (PP) calculation was studied. For this purpose, plane-wave PP-based DFT calculations were performed on simple model systems. Furthermore, the Blöch transformation was applied to the resulting PS orbitals. For each model system, independent AE calculations without PPs were also performed. For the model systems used, atomic neon, gold, and the TiO2 molecule were chosen. Finally, comparisons were made of the calculated and reconstructed FCAE orbitals for test cases.
All Science Journal Classification (ASJC) codes
- Physics and Astronomy(all)
- Physical and Theoretical Chemistry