| Автор | Norman H March |
| Автор | Angel Rubio |
| Автор | Julio A Alonso |
| Дата выпуска | 1999-05-14 |
| dc.description | Time-dependent density-functional theory (DFT) leads to a formally exact eigenvalue equation for determining excitation energies. In an adiabatic approximation, we have first calculated the lowest excitation energies for various neutral atoms and positively charged atomic ions, for comparison with experimental data. Then, to gain further insight, the time-dependent theory is reformulated by using the chemical potential equation of time-independent DFT. The central new quantity then appearing is a second functional derivative of the single-particle kinetic energy T<sub>s</sub>. If chemical hardness can be treated as a correction to the term involving T<sub>s</sub>, then further analytical progress is effected. Good numerical results testify to the usefulness of invoking the time-independent DFT within the present context. |
| Формат | application.pdf |
| Издатель | Institute of Physics Publishing |
| Название | Lowest excitation energy in atoms in the adiabatic approximation related to the single-particle kinetic energy functional |
| Тип | paper |
| DOI | 10.1088/0953-4075/32/9/308 |
| Electronic ISSN | 1361-6455 |
| Print ISSN | 0953-4075 |
| Журнал | Journal of Physics B: Atomic, Molecular and Optical Physics |
| Том | 32 |
| Первая страница | 2173 |
| Последняя страница | 2179 |
| Аффилиация | Norman H March; Departamento de Física Teórica, Universidad de Valladolid, E-47011 Valladolid, Spain |
| Аффилиация | Angel Rubio; Departamento de Física Teórica, Universidad de Valladolid, E-47011 Valladolid, Spain |
| Аффилиация | Julio A Alonso; Departamento de Física Teórica, Universidad de Valladolid, E-47011 Valladolid, Spain |
| Выпуск | 9 |
