166 citations · 964 across the 25 of their papers we have counts for
7 papers · 1 filter
Effects of self-interaction corrections on the transport properties of phenyl-based molecular junctions
C. Toher, S. Sanvito
In transport calculations for molecular junctions based on density functional theory the choice of exchange and correlation functional may dramatically affect the results. In parti…
Accurate self-energy algorithm for quasi-1D systems
Ivan Rungger, Stefano Sanvito
We present a complete prescription for the numerical calculation of surface Green's functions and self-energies of semi-infinite quasi-onedimensional systems. Our work extends the…
Functionalized nanopore-embedded electrodes for rapid DNA sequencing
Haiying He, Ralph H. Scheicher, Ravindra Pandey +5
The determination of a patient's DNA sequence can, in principle, reveal an increased risk to fall ill with particular diseases [1,2] and help to design "personalized medicine" [3].…
Polarizability of molecular chains: does one need exact exchange?
C. D. Pemmaraju, S. Sanvito, K. Burke
Standard density functional approximations greatly over-estimate the static polarizability of longchain polymers, but Hartree-Fock or exact exchange calculations do not. Simple sel…
On the Newtonian origin of the spin motive force in ferromagnetic atomic wires
Maria Stamenova, Tchavdar N. Todorov, Stefano Sanvito
We demonstrate numerically the existence of a spin-motive force acting on spin-carriers when moving in a time and space dependent internal field. This is the case of electrons in a…
Exchange parameters from approximate self-interaction correction scheme
A. Akande, S. Sanvito
The approximate atomic self-interaction corrections (ASIC) method to density functional theory is put to the test by calculating the exchange interaction for a number of prototypic…