most citedNECI: N-Electron Configuration Interaction with emphasis on state-of-the-art stochastic methods

99 citations · 99 across the 1 of their papers we have counts for

collaborators

2 papers

physics.comp-ph2020★ 99 cited

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…

physics.chem-ph2019

Efficient Formulation of Full Configuration Interaction Quantum Monte Carlo in a Spin Eigenbasis via the Graphical Unitary Group Approach

Werner Dobrautz, Simon Smart, Ali Alavi

We provide a spin-adapted formulation of the Full Configuration Interaction Quantum Monte Carlo (FCIQMC) algorithm, based on the Graphical Unitary Group Approach (GUGA), which enab…