Excited-state pair-density-functional theory
نویسندگان
چکیده
منابع مشابه
Calculating excited state properties using Kohn-Sham density functional theory.
The accuracy of excited states calculated with Kohn-Sham density functional theory using the maximum overlap method has been assessed for the calculation of adiabatic excitation energies, excited state structures, and excited state harmonic and anharmonic vibrational frequencies for open-shell singlet excited states. The computed Kohn-Sham adiabatic excitation energies are improved significantl...
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References: Fig.1: Two potentials (middle panel) giving the same excited-state density (upper panel) along with their corresponding ground-state densities (lower panel) for an excited-state of the three electron 1D infinitely deep well model system. The question of whether there exists a mapping from an excited-state density to a potential is central to performing density-functional calculation...
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ژورنال
عنوان ژورنال: Physical Review A
سال: 2014
ISSN: 1050-2947,1094-1622
DOI: 10.1103/physreva.90.022505