99 citations · 143 across the 3 of their papers we have counts for
3 papers
Spin-pure Stochastic-CASSCF via GUGA-FCIQMC applied to Iron Sulfur Clusters
Werner Dobrautz, Oskar Weser, Nikolay Bogdanov +2
In this work we demonstrate how to compute the one- and two-body reduced density matrices within the spin-adapted full configuration interaction quantum Monte Carlo (FCIQMC) method…
Electronic correlations and magnetic interactions in infinite-layer NdNiO
Vamshi M. Katukuri, Nikolay A. Bogdanov, Oskar Weser +2
The large antiferromagnetic exchange coupling in the parent high- cuprate superconductors is believed to play a crucial role in pairing the superconducting carriers. The…
NECI: N-Electron Configuration Interaction with emphasis on state-of-the-art stochastic methods
Kai Guther, Robert J. Anderson, Nick S. Blunt +22
We present NECI, a state-of-the-art implementation of the Full Configuration Interaction Quantum Monte Carlo algorithm, a method based on a stochastic application of the Hamiltonia…