16 citations · 23 across the 5 of their papers we have counts for
4 papers · 1 filter
Efficient computation of the density matrix with error control on distributed computer systems
Anastasia Kruchinina, Elias Rudberg, Emanuel H. Rubensson
The recursive polynomial expansion for construction of a density matrix approximation with rigorous error control [J. Chem. Phys. 128, 074106 (2008)] is implemented in the quantum…
Multiple eigenvectors around the homo-lumo gap as a cheap by-product in linear scaling electronic structure calculations
Anastasia Kruchinina
In this work we present and evaluate an implementation of the purify-shift-and-project method [J. Chem. Phys. 128, 176101 (2008)] for linear scaling computation of multiple eigenve…
On-the-fly computation of frontal orbitals in density matrix expansions
Anastasia Kruchinina, Elias Rudberg, Emanuel H. Rubensson
Linear scaling density matrix methods typically do not provide individual eigenvectors and eigenvalues of the Fock/Kohn-Sham matrix, so additional work has to be performed if they…
Parameterless stopping criteria for recursive density matrix expansions
Anastasia Kruchinina, Elias Rudberg, Emanuel H. Rubensson
Parameterless stopping criteria for recursive polynomial expansions to construct the density matrix in electronic structure calculations are proposed. Based on convergence order es…