Plot of force and energy variance ratio as a function of atomic number, Z. (IMAGE)
Caption
This figure shows the ratios between the force and energy variances evaluated for several molecules. We found that the ratio scales as Z2.5 without the SWCT in the QMC calculations, while the ratio is independent of Z with the SWCT both in the VMC and LRDMC calculations, indicating that the computational cost of QMC forces with respect to Z is no worse than that of energy. Indeed, the accessible system size is not affected by QMC force calculations when the SWCT variance-reduction technique is applied.
Credit
Kousuke Nakano from JAIST.
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