164 citations · 1.2k across the 51 of their papers we have counts for
4 papers · 1 filter
Density-functional investigation of molecular graphene: CO on Cu(111)
Matti Ropo, Sami Paavilainen, Jaakko Akola +1
Man-made artificial graphene has attracted significant attention in the past few years due to the possibilities to construct designer Dirac fermions with unexpected topological pro…
Universal correction for the Becke-Johnson exchange potential
E. Rasanen, S. Pittalis, C. Proetto
The Becke-Johnson exchange potential [J. Chem. Phys. 124, 221101 (2006)] has been successfully used in electronic structure calculations within density-functional theory. However,…
Exchange-correlation orbital functionals in current-density-functional theory: Application to a quantum dot in magnetic fields
N. Helbig, S. Kurth, S. Pittalis +2
The description of interacting many-electron systems in external magnetic fields is considered in the framework of the optimized effective potential method extended to current-spin…
Three real-space discretization techniques in electronic structure calculations
T. Torsti, T. Eirola, J. Enkovaara +13
A characteristic feature of the state-of-the-art of real-space methods in electronic structure calculations is the diversity of the techniques used in the discretization of the rel…