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EnglishWe investigate the numerical feasibility of reconstructing frozen-core all-electron molecular orbitals from corresponding pseudo-orbitals. We perform density-functional calculations on simple atomic and molecular model systems using ultrasoft pseudopotentials to represent the atomic cores. We apply a transformation due to Blochl [Phys. Rev. B 50, 17953 (1994)] to each calculated pseudo-orbital to obtain a corresponding frozen-core all-electron molecular orbital. Our model systems include the reconstruction of the 5d orbital of a gold atom, and the occupied valence states of the TiO2 molecule. Comparison of the resulting all-electron orbitals to corresponding ones that were obtained from calculations in which the core electrons were explicitly included indicates that all-electron molecular orbital reconstruction is a feasible and useful operation in reproducing the correct behavior of molecular orbitals in the nuclear core regions. (C) 2001 American Institute of Physics.
Reconstruction of frozen-core all-electron orbitals from pseudo-orbitals / Hetenyi B; De Angelis F; Giannozzi P; Car R. - In: THE JOURNAL OF CHEMICAL PHYSICS. - ISSN 0021-9606. - STAMPA. - 115:13(2001), pp. 5791-5795.
| Titolo: | Reconstruction of frozen-core all-electron orbitals from pseudo-orbitals |
| Autori: | |
| Data di pubblicazione: | 2001 |
| Rivista: | |
| Citazione: | Reconstruction of frozen-core all-electron orbitals from pseudo-orbitals / Hetenyi B; De Angelis F; Giannozzi P; Car R. - In: THE JOURNAL OF CHEMICAL PHYSICS. - ISSN 0021-9606. - STAMPA. - 115:13(2001), pp. 5791-5795. |
| Abstract: | We investigate the numerical feasibility of reconstructing frozen-core all-electron molecular orbitals from corresponding pseudo-orbitals. We perform density-functional calculations on simple atomic and molecular model systems using ultrasoft pseudopotentials to represent the atomic cores. We apply a transformation due to Blochl [Phys. Rev. B 50, 17953 (1994)] to each calculated pseudo-orbital to obtain a corresponding frozen-core all-electron molecular orbital. Our model systems include the reconstruction of the 5d orbital of a gold atom, and the occupied valence states of the TiO2 molecule. Comparison of the resulting all-electron orbitals to corresponding ones that were obtained from calculations in which the core electrons were explicitly included indicates that all-electron molecular orbital reconstruction is a feasible and useful operation in reproducing the correct behavior of molecular orbitals in the nuclear core regions. (C) 2001 American Institute of Physics. |
| Handle: | http://hdl.handle.net/11390/679668 |
| Appare nelle tipologie: | 1.1 Articolo in rivista |
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