1.2k citations · 3.4k across the 33 of their papers we have counts for
Showing 2019Show all
3 papers · 1 filter
physics.chem-ph2019★ 28 cited
Multireference configuration interaction and perturbation theory without reduced density matrices
Ankit Mahajan, Nick S. Blunt, Iliya Sabzevari +1
The computationally expensive evaluation and storage of high-rank reduced density matrices (RDMs) has been the bottleneck in the calculation of dynamic correlation for multireferen…
physics.chem-ph2019★ 13 cited
A hybrid approach to extending selected configuration interaction and full configuration interaction quantum Monte Carlo
Nick S. Blunt
We present an approach to combining selected configuration interaction (SCI) and initiator full configuration interaction quantum Monte Carlo (i-FCIQMC). In the current i-FCIQMC sc…
physics.chem-ph2019★ 30 cited
Preconditioning and perturbative estimators in full configuration interaction quantum Monte Carlo
Nick S. Blunt, Alex J. W. Thom, Charles J. C. Scott
We propose the use of preconditioning in FCIQMC which, in combination with perturbative estimators, greatly increases the efficiency of the algorithm. The use of preconditioning al…