74 citations · 169 across the 7 of their papers we have counts for
7 papers
Non-empirical prediction of the length-dependent ionization potential in molecular chains
Guy Ohad, Michal Hartstein, Tim Gould +2
The ionization potential of molecular chains is well-known to be a tunable nano-scale property that exhibits clear quantum confinement effects. State-of-the-art methods can accurat…
Spontaneous Electric Polarization in Graphene Polytypes
Simon Salleh Atri, Wei Cao, Bar Alon +8
A crystalline solid is a periodic sequence of identical cells, each containing one or more atoms. If the constituting unit cell is not centrosymmetric, charge may distribute uneven…
Range-Separated Hybrid Functional Pseudopotentials
Yang Yang, Georgia Prokopiou, Tian Qiu +4
Consistency between the exchange-correlation (xc) functional used during pseudopotential construction and planewave-based electronic structure calculations is important for an accu…
Nuclear cusps and singularities in the non-additive kinetic potential bi-functional from analytical inversion
Mojdeh Banafsheh, Tomasz A. Wesolowski, Tim Gould +2
The non-additive kinetic potential is a key quantity in density-functional theory (DFT) embedding methods, such as frozen density embedding theory and partition DF…
A multi-scale approach to the electronic structure of doped semiconductor surfaces
Ofer Sinai, Oliver T. Hofmann, Patrick Rinke +3
The inclusion of the global effects of semiconductor doping poses a unique challenge for first-principles simulations, because the typically low concentration of dopants renders an…
Deviations from piecewise linearity in the solid-state limit with approximate density functionals
Vojtěch Vlček, Helen R. Eisenberg, Gerd Steinle-Neumann +2
In exact density functional theory (DFT) the total ground-state energy is a series of linear segments between integer electron points, a condition known as "piecewise linearity". D…