activity
20112026
most citedRecent developments in the PySCF program package

1.2k citations · 3.4k across the 33 of their papers we have counts for

collaborators
Showing 2015Show all

2 papers · 1 filter

physics.comp-ph2015★ 108 cited

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…

physics.comp-ph2015★ 100 cited

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…