40 citations · 57 across the 4 of their papers we have counts for
4 papers
Accurate tight-binding Hamiltonians: effective tools for electronic transport and optical spectroscopy from first principles
Pino D'Amico, Luis A. Agapito, Alessandra Catellani +5
The calculations of electronic transport coefficients and optical properties require a very dense interpolation of the electronic band structure in reciprocal space that is computa…
Improved predictions of the physical properties of Zn- and Cd-based wide band-gap semiconductors: a validation of the ACBN0 functional
Priya Gopal, Marco Fornari, Stefano Curtarolo +3
We study the physical properties of Zn (=O, S, Se, Te) and Cd (=O, S, Se, Te) in the zinc-blende, rock-salt, and wurtzite structures using the recently developed fully…
Reformulation of DFT+U as a pseudo-hybrid Hubbard density functional
Luis A. Agapito, Stefano Curtarolo, Marco Buongiorno Nardelli
The accurate prediction of the electronic properties of materials at a low computational expense is a necessary conditions for the development of effective high-throughput quantum-…
Aviram-Ratner rectifying mechanism for DNA base pair sequencing through graphene nanogaps
Luis A. Agapito, Jacob Gayles, Christian Wolowiec +1
We demonstrate that biological molecules such as Watson-Crick DNA base pairs can behave as biological Aviram-Ratner electrical rectifiers because of the spatial separation and weak…