25 citations · 71 across the 4 of their papers we have counts for
3 papers · 1 filter
Correlation Driven Transient Hole Dynamics Resolved in Space and Time in the Isopropanol Molecule
T. Barillot, O. Alexander, B. Cooper +46
The possibility of suddenly ionized molecules undergoing extremely fast electron hole dynamics prior to significant structural change was first recognized more than 20 years ago an…
Understanding and Improving the Efficiency of Full Configuration Interaction Quantum Monte Carlo
W. A. Vigor, J. S. Spencer, M. J. Bearpark +1
Within Full Configuration Interaction Quantum Monte Carlo, we investigate how the statistical error behaves as a function of the parameters which control the stochastic sampling. W…
Minimising biases in Full Configuration Interaction Quantum Monte Carlo
W. A. Vigor, J. S. Spencer, M. J. Bearpark +1
We show that Full Configuration Interaction Quantum Monte Carlo (FCIQMC) is a Markov Chain in its present form. We construct the Markov matrix of FCIQMC for a two determinant syste…