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

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physics.comp-ph2021

Population Control Bias and Importance Sampling in Full Configuration Interaction Quantum Monte Carlo

Khaldoon Ghanem, Niklas Liebermann, Ali Alavi

Population control is an essential component of any projector Monte Carlo algorithm. This control mechanism usually introduces a bias in the sampled quantities that is inversely pr…

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…