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New Paper Published in Nature Communications titled, “Exact exchange-correlation potentials from ground-state electron densities”
Published titled Exact potentials electron densities
2019/10/10
The quest for accurate exchange-correlation functionals has long remained a grand challenge in density functional theory (DFT), as it describes the many-electron quantum mechanical behavior through a ...
Constraining density functional approximations to yield self-interaction free potentials
Constraining density functional approximations self-interaction free potentials
2011/8/18
Abstract: Self-interactions (SIs) are a major problem in density functional approximations and the source of serious divergence from experimental results. Here, we propose to constrain the effective l...
A semiclassical study of wave packet dynamics in anharmonic potentials
A semiclassical wave packet dynamics anharmonic potentials
2014/9/24
Classical and semiclassical methods are developed to calculate and invert the wave packet motion measured in pump-probe experiments. With classical propagation of the Wigner distribution of the initia...