ISSN:
0020-7608
Keywords:
Computational Chemistry and Molecular Modeling
;
Atomic, Molecular and Optical Physics
Source:
Wiley InterScience Backfile Collection 1832-2000
Topics:
Chemistry and Pharmacology
Notes:
We describe how to select optimal values of the time step τ and how to allocate computer time in order to minimize the error bar of the unbiased energy estimate (τ = 0 limit) in diffusion Monte Carlo simulations (DMC). Several polynomial models are considered, appropriate for both linearly biased and quadratically biased algorithms. An efficient nonoptimal design is also reported, which has the advantage of checking the model's adequacy. Further, we compare the efficiency of linearly biased and quadratically biased DMC, and we estimate the efficiency of DMC versus Green's function Monte Carlo.
Additional Material:
1 Ill.
Type of Medium:
Electronic Resource
URL:
http://dx.doi.org/10.1002/qua.560290318
