1 research outputs found
Noncovalent Interactions by QMC: Speedup by One-Particle Basis-Set Size Reduction
While it is empirically accepted that the fixed-node diffusion Monte-Carlo
(FN-DMC) depends only weakly on the size of the one-particle basis sets used to
expand its guiding functions, limits of this observation are not settled yet.
Our recent work indicates that under the FN error cancellation conditions,
augmented triple zeta basis sets are sufficient to achieve a benchmark level of
0.1 kcal/mol in a number of small noncovalent complexes. Here we report on a
possibility of truncation of the one-particle basis sets used in FN-DMC guiding
functions that has no visible effect on the accuracy of the production FN-DMC
energy differences. The proposed scheme leads to no significant increase in the
local energy variance, indicating that the total CPU cost of large-scale
benchmark noncovalent interaction energy FN-DMC calculations may be reduced.Comment: ACS book chapter, accepte