Rydberg transition frequencies from the local density approximation.
نویسندگان
چکیده
A method is given that extracts accurate Rydberg excitations from density functional calculations in the local density approximation, despite the short-ranged potential. For the case of He and Ne, the asymptotic quantum defects predicted by the calculations are in less than 5% error, yielding transition frequency errors of less than 0.1 eV.
منابع مشابه
A ug 2 00 3 Application of time - dependent density - functional theory to electron - ion coupling in ethylene
To examine the applicability of the time-dependent density-functional theory (TDDFT) for treating the electron-nucleus coupling in excited states, we calculate the strength distribution associated with the π-π * transition in ethylene. The observed optical transition strength at 7-8.5 eV region shows a complex structure arising from coupling to CC stretch motion, to torsional motion, and to Ryd...
متن کامل2 Application of time - dependent density - functional theory to electron - ion coupling in ethylene
To examine the applicability of the time-dependent density-functional theory (TDDFT) for treating the electron-nucleus coupling in excited states, we calculate the strength distribution associated with the π-π * transition in ethylene. The observed optical transition strength at 7-8.5 eV region shows a complex structure arising from coupling to CC stretch motion, to torsional motion, and to Ryd...
متن کاملA B INITIO CALCULATION OF THE KC1 PHONON FREQUENCIES
We have calculated the phonon frequencies of KC1 along symmetry directions using an approach which is a combination of the frozen phonon and force constants methods. We also calculated Griineisen parameters for all modes at X and L points in the Brillouin zone. Finally, the slope of acoustic dispersion curves around zone center were used to calculate the three independent elastic coefficien...
متن کاملExcitation Energies from Time-Dependent Density Functional Theory Using Exact and Approximate Potentials
The role of the exchange-correlation potential and the exchange-correlation kernel in the calculation of excitation energies from time-dependent density functional theory is studied. Excitation energies of the helium and beryllium atoms are calculated, both from the exact Kohn-Sham ground-state potential, and from two orbital-dependent approximations. These are exact exchange and self-interacti...
متن کاملAccurate Rydberg excitations from the local density approximation.
Despite the incorrect asymptotic behavior of its potential, the time-dependent local density approximation can yield accurate optical spectra. The oscillator strengths of Rydberg excitations appear in the calculated spectrum as continuum contributions with excellent optical intensity. We explain why, illustrate this for the neon and helium atoms, and also discuss when such calculations of the o...
متن کاملذخیره در منابع من
با ذخیره ی این منبع در منابع من، دسترسی به آن را برای استفاده های بعدی آسان تر کنید
عنوان ژورنال:
- Physical review letters
دوره 95 16 شماره
صفحات -
تاریخ انتشار 2005