Abstract
We have investigated decorrelation of samples in quantum Monte Carlo ground-state energy calculations for large Li and nanoclusters. Binning data as a way of eliminating statistical correlations, as is the common practice, is found to become increasingly impractical as the system size grows. We demonstrate nevertheless that it is possible to perform accurate energy calculations—without decorrelating samples—by exploiting the scaling of the integrated autocorrelation time as a function of the number of electrons in the system.
- Received 24 April 2007
DOI:https://doi.org/10.1103/PhysRevB.76.033412
©2007 American Physical Society