64 citations · 72 across the 3 of their papers we have counts for
3 papers
DMRG on top of plane-wave Kohn-Sham orbitals: case study of defected boron nitride
Gergely Barcza, Viktor Ivády, Tibor Szilvási +4
In this paper, we analyze the numerical aspects of the inherently multi-reference density matrix renormalization group (DMRG) calculations on top of the periodic Kohn-Sham density…
Ab initio theory of negatively charged boron vacancy qubit in hBN
Viktor Ivády, Gergely Barcza, Gergő Thiering +5
Highly correlated orbitals coupled with phonons in two-dimension are identified for paramagnetic and optically active boron vacancy in hexagonal boron nitride by first principles m…
Theoretical unification of hybrid-DFT and DFT+U methods for the treatment of localized orbitals
Viktor Ivády, Rickard Armiento, Krisztián Szász +3
We formulate the on-site occupation dependent exchange correlation energy and effective potential of hybrid functionals for localized states and connect them to the on-site correct…