699 citations · 739 across the 15 of their papers we have counts for
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ELSI -- An Open Infrastructure for Electronic Structure Solvers
Victor Wen-zhe Yu, Carmen Campos, William Dawson +16
Routine applications of electronic structure theory to molecules and periodic systems need to compute the electron density from given Hamiltonian and, in case of non-orthogonal bas…
Influence of point defects on the electronic and topological properties of monolayer WTe
Lukas Muechler, Wei Hu, Chao Yang +2
In some topological insulators, such as graphene and WTe, band inversion originates from chemical bonding and space group symmetry, in contrast to materials such as BiSe$_3…
A greedy algorithm for computing eigenvalues of a symmetric matrix
Taylor M. Hernandez, Roel Van Beeumen, Mark A. Caprio +1
We present a greedy algorithm for computing selected eigenpairs of a large sparse matrix that can exploit localization features of the eigenvector. When the eigenvector to be c…
A Shift Selection Strategy for Parallel Shift-Invert Spectrum Slicing in Symmetric Self-Consistent Eigenvalue Computation
David B. Williams-Young, Paul G. Beckman, Chao Yang
The central importance of large scale eigenvalue problems in scientific computation necessitates the development of massively parallel algorithms for their solution. Recent advance…
Fast optical absorption spectra calculations for periodic solid state systems
F. Henneke, L. Lin, C. Vorwerk +3
We present a method to construct an efficient approximation to the bare exchange and screened direct interaction kernels of the Bethe-Salpeter Hamiltonian for periodic solid state…
Approximate Green's Function Coupled Cluster Method Employing Effective Dimension Reduction
Bo Peng, Roel Van Beeumen, David B. Williams-Young +2
The Green's function coupled cluster (GFCC) method is a powerful many-body tool for computing the electronic structure of molecular and periodic systems, especially when electrons…