266 citations · 465 across the 7 of their papers we have counts for
4 papers · 1 filter
Achieving Minimal Heat Conductivity by Ballistic Confinement in Phononic Metalattices
Weinan Chen, Disha Talreja, Devon Eichfeld +14
Controlling the thermal conductivity of semiconductors is of practical interest in optimizing the performance of thermoelectric and phononic devices. The insertion of inclusions of…
Donor and acceptor levels of organic photovoltaic compounds from first principles
Ismaila Dabo, Andrea Ferretti, Cheol-Hwan Park +4
Accurate and efficient approaches to predict the optical properties of organic semiconducting compounds could accelerate the search for efficient organic photovoltaic materials. Ne…
Variational Minimization of Orbital-dependent Density Functionals
Cheol-Hwan Park, Andrea Ferretti, Ismaila Dabo +2
Functionals that strive to correct for such self-interaction errors, such as those obtained by imposing the Perdew-Zunger self-interaction correction or the generalized Koopmans' c…
Koopmans' condition for density-functional theory
Ismaila Dabo, Andrea Ferretti, Nicolas Poilvert +3
In approximate Kohn-Sham density-functional theory, self-interaction manifests itself as the dependence of the energy of an orbital on its fractional occupation. This unphysical be…