25 citations · 26 across the 2 of their papers we have counts for
3 papers
Exact Coulomb cutoff technique for supercell calculations in two dimensions
Alberto Castro, Esa Rasanen, Carlo Andrea Rozzi
We present a reciprocal space technique for the calculation of the Coulomb integral in two dimensions in systems with reduced periodicity, i.e., finite systems, or systems that are…
Photo-excitation of a light-harvesting supra-molecular triad: a Time-Dependent DFT study
N. Spallanzani, C. A. Rozzi, D. Varsano +4
We present the first time-dependent density-functional theory (TDDFT) calculation on a light harvesting triad carotenoid-diaryl-porphyrin-C60. Besides the numerical challenge that…
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,…