182 citations · 281 across the 4 of their papers we have counts for
4 papers
A partitioned shift-without-invert algorithm to improve parallel eigensolution efficiency in real-space electronic transport
Baruch Feldman, Yunkai Zhou
We present an eigenspectrum partitioning scheme without inversion for the recently described real-space electronic transport code, TRANSEC. The primary advantage of TRANSEC is its…
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…
Eigenvalue Computation from the Optimization Perspective: On Jacobi-Davidson, IIGD, RQI, and Newton Updates
Yunkai Zhou
We discuss the close connection between eigenvalue computation and optimization using the Newton method and subspace methods. From the connection we derive a new class of Newton up…