99 citations · 272 across the 14 of their papers we have counts for
5 papers · 1 filter
Performance of a one-parameter correlation factor for transcorrelation: the Li-Ne total energies and ionization potentials
Werner Dobrautz, Aron J. Cohen, Ali Alavi +1
In this work we investigate the performance of a recently proposed transcorrelated (TC) approach based on a single-parameter correlation factor [JCP, 154, 8, 2021] for systems invo…
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…
The Adaptive Shift Method in Full Configuration Interaction Quantum Monte Carlo: Development and Applications
Khaldoon Ghanem, Kai Guther, Ali Alavi
In a recent paper, we proposed the adaptive shift method for correcting the undersampling bias of the initiator-FCIQMC. The method allows faster convergence with the number of walk…
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…
Unbiasing the initiator approximation in Full Configuration Interaction Quantum Monte Carlo
Khaldoon Ghanem, Alexander Y. Lozovoi, Ali Alavi
We identify and rectify a crucial source of bias in the initiator FCIQMC algorithm. Non-initiator determinants (i.e. determinants whose population is below the initiator threshold)…