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Exact exchange-correlation potential of effectively interacting Kohn-Sham systems
| Content Provider | Semantic Scholar |
|---|---|
| Author | Sato, Shunsuke A. Rubio, Angel |
| Copyright Year | 2019 |
| Abstract | Aiming to combine density functional theory (DFT) and wavefunction theory, we study a mapping from the many-body interacting system to an effectively-interacting Kohn-Sham system instead of a non-interacting Kohn-Sham system. Because a ground state of effectively-interacting systems requires having a solution for the correlated many-body wavefunctions, this provides a natural framework to many-body wavefunction theories such as the configuration interaction and the coupled cluster method in the formal theoretical framework of DFT. Employing simple one-dimensional two-electron systems: namely the one-dimensional helium atom and hydrogen molecule, we investigate properties of many-body wavefunctions and exact exchange-correlation potentials of effectively-interacting Kohn-Sham systems. As a result, we find that the asymptotic behavior of the exact exchange-correlation potential can be controlled by optimizing that of the effective interaction. Furthermore, the typical feature of the exact non-interacting Kohn-Sham system, namely a spiky feature in the exchange-correlation potential for the molecular dissociation limit can be suppressed by a proper choice of the effective interaction. These findings open a possibility to construct numerically robust and efficient exchange-correlation potentials and functionals based on the effectively-interacting Kohn-Sham scheme. |
| File Format | PDF HTM / HTML |
| DOI | 10.1103/PhysRevA.101.012510 |
| Alternate Webpage(s) | http://arxiv-export-lb.library.cornell.edu/pdf/1907.00183 |
| Alternate Webpage(s) | https://export.arxiv.org/pdf/1907.00183 |
| Alternate Webpage(s) | https://arxiv.org/pdf/1907.00183v2.pdf |
| Alternate Webpage(s) | https://pure.mpg.de/rest/items/item_3179209_1/component/file_3179210/content |
| Alternate Webpage(s) | https://doi.org/10.1103/PhysRevA.101.012510 |
| Language | English |
| Access Restriction | Open |
| Content Type | Text |
| Resource Type | Article |
