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Real-time road traffic congestion monitoring is an important and challenging problem. Most existing monitoring approaches require the deployment of infrastructure sensors or large-scale probe vehicles. Their installation is often expensive and temporal-spatial coverage is limited. Probe vehicle data are oftentimes noisy on urban arterials, and therefore(More)
From the perspective of perturbation theory, we propose a systematic procedure for the evaluation of the derivative discontinuity (DD) of the exchange-correlation energy functional in Kohn-Sham (KS) density functional theory, wherein the exact DD can in principle be obtained by summing up all the perturbation corrections to infinite order. Truncation of the(More)
Restricted open-shell Kohn-Sham (ROKS) theory provides a powerful computational tool for calculating singlet excited state energies and dynamics. However, the possibility of multiple solutions to the ROKS equations - with the associated difficulty of automatically selecting the physically meaningful solution - limits its usefulness for intensive(More)
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