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cond-mat.mtrl-sci2026
Benchmarking the plasmon-pole and multipole approximations in the Yambo Code using the GW100 dataset
M. Bonacci, D. A. Leon, N. Spallanzani +4
Verification and validation of electronic structure codes are essential to ensure reliable and reproducible results in computational materials science. While density functional the…
cond-mat.mtrl-sci2009★ 1 cited
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…