111 citations · 508 across the 5 of their papers we have counts for
5 papers
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…
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…
An excited-state approach within full configuration interaction quantum Monte Carlo
N. S. Blunt, Simon D. Smart, George H. Booth +1
We present a new approach to calculate excited states with the full configuration interaction quantum Monte Carlo (FCIQMC) method. The approach uses a Gram-Schmidt procedure, insta…
Semi-stochastic full configuration interaction quantum Monte Carlo: developments and application
N. S. Blunt, Simon D. Smart, J. A. F. Kersten +3
We expand upon the recent semi-stochastic adaptation to full configuration interaction quantum Monte Carlo (FCIQMC). We present an alternate method for generating the deterministic…
Linear-scaling and parallelizable algorithms for stochastic quantum chemistry
George H. Booth, Simon D. Smart, Ali Alavi
For many decades, quantum chemical method development has been dominated by algorithms which involve increasingly complex series of tensor contractions over one-electron orbital sp…