99 citations · 145 across the 3 of their papers we have counts for
13 papers
Fixed and partial-node approximations in Slater determinant space for molecules
Nick S. Blunt
We present a study of fixed and partial-node approximations in Slater determinant basis sets, using full configuration interaction quantum Monte Carlo (FCIQMC) to perform sampling.…
Efficient multireference perturbation theory without high-order reduced density matrices
Nick S. Blunt, Ankit Mahajan, Sandeep Sharma
We present a stochastic approach to perform strongly contracted n-electron valence state perturbation theory (SC-NEVPT), which only requires one- and two-body reduced density matri…
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…
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…
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…
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…