Kinetic and potential components of the exact time-dependent correlation potential
| Autor: | Luo, Kai, Fuks, Johanna I., Sandoval, Ernesto D., Elliott, Peter, Maitra, Neepa T. |
|---|---|
| Rok vydání: | 2013 |
| Předmět: | |
| Zdroj: | J. Chem. Phys. 140, 18A515 (2014) |
| Druh dokumentu: | Working Paper |
| DOI: | 10.1063/1.4867002 |
| Popis: | The exact exchange-correlation (xc) potential of time-dependent density functional theory has been shown to have striking features. For example, step and peak features are generically found when the system is far from its ground-state, and these depend nonlocally on the density in space and time. We analyze the xc potential by decomposing it into kinetic and interaction potential components, and comparing each with their exact-adiabatic counterparts, for a range of dynamical situations in model one-dimensional (1D) two-electron systems. We find that often, but not always, the kinetic contri- bution is mostly responsible for these features, that are missed by the adiabatic approximation. The adiabatic approximation often makes a smaller error for the potential contribution, which we write in two parts, one being the Coulomb potential due to the time-dependent xc hole. These observations also held in non-equilibrium cases we studied where there are large features in the correlation po- tential although no step structure. In ground-state situations, step and peak structures arise in cases of static correlation, when more than one determinant is essential to describe the interacting state. We investigate the time-dependent natural orbital occupation numbers and find the corresponding relation between these and the dynamical step is more complex than for the ground-state case. Comment: 13 pages and 20 figures |
| Databáze: | arXiv |
| Externí odkaz: |
|