172 citations · 274 across the 3 of their papers we have counts for
3 papers
physics.chem-ph2020★ 172 cited
r2SCAN-D4: Dispersion corrected meta-generalized gradient approximation for general chemical applications
Sebastian Ehlert, Uwe Huniar, Jinliang Ning +5
We combine a regularized variant of the strongly constrained and appropriately normed semilocal density functional [J. Sun, A. Ruzsinszky, and J. P. Perdew, Phys. Rev. Lett. 115, 0…
physics.chem-ph2016★ 4 cited
Accelerating Hartree--Fock exchange calculation using the TURBOMOLE program system: different techniques for different purposes
Arnim Hellweg, Uwe Huniar
Hartree--Fock theory is one of the most ancient methods of computational chemistry, but up to the present day quantum chemical calculations on Hartree--Fock level or with hybrid de…
cond-mat.mes-hall2008★ 98 cited
Cluster-based density-functional approach to quantum transport through molecular and atomic contacts
F. Pauly, J. K. Viljas, U. Huniar +5
We present a cluster-based density-functional approach to model charge transport through molecular and atomic contacts. The electronic structure of the contacts is determined in th…