288 citations · 1.1k across the 19 of their papers we have counts for
5 papers · 1 filter
Ab initio simulations of excited carrier dynamics in carbon nanotubes
Yoshiyuki Miyamoto, Angel Rubio, David Tomanek
Combining time-dependent density functional calculations for electrons with molecular dynamics simulations for ions, we investigate the dynamics of excited carriers in a (3,3) carb…
Time dependent transport phenomena
Gianluca Stefanucci, Stefan Kurth, E. K. U. Gross +1
The aim of this review is to give a pedagogical introduction to our recently proposed ab initio theory of quantum transport.
A TDDFT study of the excited states of DNA bases and their assemblies
D. Varsano, R. Di Felice, M. A. L. Marques +1
We present a detailed study of the optical absorption spectra of DNA bases and base pairs, carried out by means of time dependent density functional theory. The spectra for the iso…
Scanning tunneling microscopy simulations of poly(3-dodecylthiophene) chains adsorbed on highly oriented pyrolytic graphite
M. Dubois, S. Latil, L. Scifo +2
We report on a novel scheme to perform efficient simulations of Scanning Tunneling Microscopy (STM) of molecules weakly bonded to surfaces. Calculations are based on a tight bindin…
An exact Coulomb cutoff technique for supercell calculations
Carlo A. Rozzi, Daniele Varsano, Andrea Marini +2
We present a new reciprocal space analytical method to cutoff the long range interactions in supercell calculations for systems that are infinite and periodic in 1 or 2 dimensions,…