activity
20112023
most citedRecent developments in the PySCF program package

1.2k citations · 4.7k across the 58 of their papers we have counts for

collaborators
Showing 2017 · physics.comp-phShow all

1 paper · 2 filters

physics.comp-ph2017★ 57 cited

Density matrices in full configuration interaction quantum Monte Carlo: Excited states, transition dipole moments and parallel distribution

N. S. Blunt, George H. Booth, Ali Alavi

We present developments in the calculation of reduced density matrices (RDMs) in the full configuration interaction quantum Monte Carlo (FCIQMC) method. An efficient scheme is desc…