274 citations · 548 across the 3 of their papers we have counts for
3 papers
Turbo charging time-dependent density-functional theory with Lanczos chains
Dario Rocca, Ralph Gebauer, Yousef Saad +1
We introduce a new implementation of time-dependent density-functional theory which allows the \emph{entire} spectrum of a molecule or extended system to be computed with a numeric…
Parallel Self-Consistent-Field Calculations via Chebyshev-Filtered Subspace Acceleration
Yunkai Zhou, Yousef Saad, Murilo L. Tiago +1
Solving the Kohn-Sham eigenvalue problem constitutes the most computationally expensive part in self-consistent density functional theory (DFT) calculations. In a previous paper, w…
The Evolution of Magnetism in Iron from the Atom to the Bulk
Murilo L. Tiago, Yunkai Zhou, M. M. G. Alemany +2
The evolution of the magnetic moment in iron clusters containing 20 to 400 atoms is investigated using first-principles numerical calculations based on density-functional theory an…