We present an extension of the density-functional theory to the lowest states compatible with arbitrary constraints. A broad class of interesting excitation problems connected with charge and magnetization fluctuations can be treated by such a method. We demonstrate the usefulness in ab initio calculations for Ce impurities.
Synthetic manganese-activated calcites are shown to be practically inert to ultraviolet excitation in the range 2000–3500A, while they are luminescent under cathode-ray excitati...
Measurements of the infrared reflectivity of the Kondo insulator ${\mathrm{Ce}}_{3}$${\mathrm{Bi}}_{4}$${\mathrm{Pt}}_{3}$ are reported. Near room temperature the charge dynamic...
Nonrelativistic and quasirelativistic energy-adjusted ab initio pseudopotentials substituting the 1s–3d core orbitals with corresponding spin–orbit operators for the rare earth ...
Self-consistent calculations are presented for the electronic structure of $3d$, $4d$, and some $\mathrm{sp}$ impurities in Cu. The calculations are based on density-functional ...
We propose a form for the exchange-correlation potential in local-density band theory, appropriate for Mott insulators. The idea is to use the ``constrained-local-density-approx...
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