266 citations · 465 across the 7 of their papers we have counts for
7 papers
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…
Wavelet Scattering Regression of Quantum Chemical Energies
Matthew Hirn, Stéphane Mallat, Nicolas Poilvert
We introduce multiscale invariant dictionaries to estimate quantum chemical energies of organic molecules, from training databases. Molecular energies are invariant to isometric at…
Quantum Energy Regression using Scattering Transforms
Matthew Hirn, Nicolas Poilvert, Stéphane Mallat
We present a novel approach to the regression of quantum mechanical energies based on a scattering transform of an intermediate electron density representation. A scattering transf…
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…
Automated quantum conductance calculations using maximally-localised Wannier functions
Matthew Shelley, Nicolas Poilvert, Arash A Mostofi +1
A robust, user-friendly, and automated method to determine quantum conductance in disordered quasi-one-dimensional systems is presented. The scheme relies upon an initial density-…
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…