699 citations · 739 across the 15 of their papers we have counts for
10 papers · 1 filter
Solving the k-sparse Eigenvalue Problem with Reinforcement Learning
Li Zhou, Lihao Yan, Mark A. Caprio +2
We examine the possibility of using a reinforcement learning (RL) algorithm to solve large-scale eigenvalue problems in which the desired the eigenvector can be approximated by a s…
On the Efficient Evaluation of the Exchange Correlation Potential on Graphics Processing Unit Clusters
David B. Williams-Young, Wibe A. de Jong, Hubertus J. J. van Dam +1
The predominance of Kohn-Sham density functional theory (KS-DFT) for the theoretical treatment of large experimentally relevant systems in molecular chemistry and materials science…
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…
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…
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…